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Harrison \\ +\\ +Department of Materials\\ +Imperial College London\\ +South Kensington\\ +London, SW7 2AZ\\ +UK,\\ +\\ +Department of Chemistry\\ +Imperial College London\\ +White City Campus\\ +London, W12 0BZ\\ +UK,\\ +\\ +{\small and} \\ +\\ +The Institute for Molecular Science and Engineering\\ +Imperial College London\\ +London\\ +UK} + + +\date{February, 2020} + +\begin{document} +\newcommand{\optados}{\textsc{OptaDOS}} +\newcommand{\lindos}{\texttt{LinDOS}} +\newcommand{\onetep}{\textsc{onetep}} +\newcommand{\castep}{\textsc{castep}} +\maketitle + +%%%%% Copyright page + \thispagestyle{empty} + + + + + + + +\chapter{Introduction}\label{chap:introduction} + +This photoemission module for OptaDOS is code design to generate angle-resolved photoemission spectrums from first principle simulations. The code was initially developed by Bruno Camino as part of his PhD thesis at Imperial College London and further developed by Victor Chang, also as part of his PhD thesis, both under the supervision of Professor Nicholas Harrison. + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\chapter{Theoretical Background} \label{sec:theory} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +\section{Photoemission model} + +The formalism adopted in the photoemission model adopted here requires that the excitation spectrum can be described within a quasi-particle model with excitations represented as transitions between energy levels in a band structure of single particle states. The one-particle transition probability for the absorption of a photon of frequency $\omega$ is defined by Fermi's golden rule, + +\begin{equation} +\Gamma_{i \rightarrow j} = \frac{2 \pi}{\hbar} M (i,j,{\bf{k}},s ) \delta(E{(j,{\bf{k}},s)}-E{(i,{\bf{k}},s)}-\hbar \omega ) + \label{fermi_golden_rule} +\end{equation} + +where $E$ is the electronic state eigenvalue, $i$ and $j$ are the indices for the initial and final state respectively, $s$ is the spin index, $\bf{k}$ is the wavevector of the electron wavefunction, $M(i,j,{\bf{k}},s)$ is the photoemission matrix element and the Dirac delta function $\delta(E{(j,{\bf{k}},s)}-E{(i,{\bf{k}},s)}-\hbar \omega)$ ensure the energy conservation in the photoemission process. The Dirac delta function can be evaluated using the fixed-width Gaussian broadening, adaptive Gaussian broadening or linear extrapolative scheme implemented in the OptaDOS code. + +The photoemission matrix element $M(i,j,\bf{k},s)$ in Eq.~\ref{fermi_golden_rule} is + +\begin{equation} +M(i,j,{\bf{k}},s) = \left | \left \langle \psi_{{\bf{k}},j,s}\left | H' \right | \psi_{{\bf{k}},i,s} \right \rangle \right |^2 + \label{matrix_elements} +\end{equation} + +The Fermi's golden rule describes the transition probability from an initial eigenstate $\psi_i$ to a final state $\psi_j$ as a result of a weak perturbation $H'$ cause by the light. The perturbation due to the light $H'$ can be evaluated by calculating the effect of the electromagnetic field on the electron (Eq.~\ref{matrix2}). + +\begin{equation} +H' = \frac{e}{2m_{0}} (p \cdot A + A \cdot p) + \frac{e^2 A^2}{2 m_0} +\label{matrix2} +\end{equation} + +where $p = - i \hbar \nabla $ is the momentum operator and here $A$ is the polarization vector of the incoming electromagnetic wave. The $A^2$ term can be neglected under the assumption of a weak field. The Hamiltonian can be simplify due to the Coulomb gauge, $\nabla \cdot A = 0$. The perturbation due to the light field is rewritten as + +\begin{equation} +H' = \frac{e}{2m_{0}} p \cdot A +\label{matrix3} +\end{equation} + +The optical matrix from which the optical properties of a solid can be obtained. + +\subsection{Photoemission final state} + +Within the one-electron photoemission approach, two distinct photoemission models have been developed and widely used in previous work in order to describe the photoemission process. The current implementation generate two distinct optical matrices (Eq.~\ref{matrix_elements}) where the final state $\psi_j$ changes according to the photoemission model. + +\begin{itemize} +\item[{\bf --}] \verb#Three-step photoemission model# : The three step model divides the photoemission process into three steps. In the first step, the ground state electrons are excited into a final state in the crystal or Bloch state + +\begin{equation} +\psi_{j}{(\bf{r})} = \sum C_{j,\bf{G}} e^{i(\bf{k}+\bf{G})\bf{r}} + \label{bloch_wave} +\end{equation} + +Where $C_{j,\bf{G}}$ are the planewave coefficients and $\bf{G}$ are the reciprocal lattice vectors. In the second step, the excited Bloch electrons will have a probability to travel to the surface of the material. Once the electrons reach the surface of the material, in the third step, the electrons will escape into the vacuum. + +\item[{\bf --}] \verb#One-step photoemission model# : The one step model final state in this work is described as + +\begin{equation} +\psi_{j}{(\bf{r})} = e^{i \bf{k}\bf{r}}e^{-\frac{z sin (1-\theta (i,j,\bf{k}))}{\lambda(\omega) }} + \label{1_final_electron_wave} +\end{equation} + +where $\lambda(\omega)$ is a frequency dependent scattering length and $\theta (i,j,\bf{k})$ consider the angular decay of the wavefunction inside of the material. + +\end{itemize} + +\subsection{Atomic projection} + +It is possible to project the energy bands of a periodic solid onto localised atom centred orbitals and therefore to define atomic contributions to the excitation. This is particularly convenient as it allows, for instance, the contributions from excitation in each sub-surface layer to be computed. The contribution of each atomic layer that composed the slab can be performed by projecting the delocalised Bloch functions onto localised representations such as atomic orbitals (AO) or Wannier functions. CASTEP calculates this projection $W(i, j,\bf{k}, \mu,s)$ as + +\begin{equation} +W(i, j,\bf{k}, \mu,s) =\sum_{\nu} T^{*}_{\mu ij,s}({\bf{k}}) T_{\mu ij,s}({\bf{k}}) S_{\nu \mu}(\bf{k})^{-1} +\label{weights} +\end{equation} + +where $T_{\mu ij,s}({\bf k}) = \left \langle \Psi_{ij,s}({\bf k}) \mid \phi_{\mu}({\bf k}) \right \rangle$ are the overlap matrices between linear combination of atomic orbitals (LCAO) basis $\phi_{\mu}({\bf k})$ and planewave state $\Psi_{ij,s}({\bf k})$, and $S_{\nu \mu}({\bf k}) = \left \langle \phi_{\nu}({\bf k}) \mid \phi_{\mu}({\bf k}) \right \rangle$ are the overlap matrices of the LCAO basis. + +\subsection{Temperature} + +The original formulation of the Kohn-Sham DFT describes a system of interacting particles in an external potential at zero temperature. Later, Mermin extended this formalism for a finite temperature $T>0$. In the current implementation, the finite temperature formalism of Mermin is adopted by introducing a Fermi-Dirac distribution in which the state occupancy is + +\begin{equation} +n(i,{\bf{k}},T,s) = \frac{1}{e^{(E_{F}-E_i ({\bf{k}},s))/k_BT}+1} + \label{Fermi_dirac} +\end{equation} + +where $E_F$ is the Fermi energy and $k_B$ is the Boltzmann constant. + +\subsection{Light decay} + +The intensity of the light at each atom $\mu$ of the surface expressed as + +\begin{equation} +I(\omega,\mu) = I(\omega, \mu-1)e^{-\alpha(\omega,\mu)t(\mu)}-R(\omega,\mu) + \label{Intensity} +\end{equation} + +where $\alpha(\omega,\mu)$ is the absorption coefficient at each atomic site, $t(\mu)$ is the length of the light path and $R(\omega,\mu)$ is the reflective coefficient of the surface. OptaDOS calculates the absorption coefficient $\alpha(\omega,\mu)$ and the reflective coefficient $R(\omega,\mu)$ from the dielectric function within the random phase approximation; + +\begin{equation} +\epsilon_2(\omega) = \frac{\pi e^2}{\epsilon_0 \Omega} \int_{BZ} \frac{d {\bf{k}}}{(2\pi^3)} M(i,j) \delta[E(j,\bf{k}) -E(i,\bf{k})-\hbar \omega] + \label{dielectric} +\end{equation} + +where $e$ is the electron charge, $\epsilon_0$ is the permittivity of vacuum and $\Omega$ is the volume of the unit cell. The real part of the dielectric function $\epsilon_1$ is calculated using the Kramers-Kronig relation. The absorption coefficient is + +\begin{equation} +\alpha(\omega,\mu) = \frac{2k(\omega, \mu)\omega}{c} + \label{absorption} +\end{equation} + +and the reflective index is + +\begin{equation} +R(\omega,\mu) = \frac{[n(\omega, \mu)-1]^2+k(\omega, \mu)^2}{[n(\omega, \mu)+1]^2+k(\omega, \mu)^2} + \label{reflectivity} +\end{equation} + +where $n$ and $k$ are calculated from the dielectric function as + +\begin{equation} +n(\omega, \mu)^2 = \frac{1}{2}[\epsilon_1(\omega, \mu)^2 + \epsilon_2(\omega, \mu)^2]^\frac{1}{2}+\frac{1}{2}\epsilon_1(\omega, \mu) + \label{reflectivity} +\end{equation} + +and + +\begin{equation} +k(\omega, \mu)^2 = \frac{1}{2}[\epsilon_1(\omega, \mu)^2 + \epsilon_2(\omega, \mu)^2]^\frac{1}{2}-\frac{1}{2}\epsilon_1(\omega, \mu) + \label{reflectivity} +\end{equation} + +\subsection{Electron transport} +Determining absorption in each sub-surface layer facilitates the use of an explicit model of the electron transport from the surface slab model simulation. In the current implementation a simple model of the inelastic scattering rate is used for the electron transport in the three step model and the escape probability of a free electron as it travels through a material in the one step model. The inelastic mean free path theory explains that electrons can only travel a certain average distance without suffering an inelastic scattering event. The assumption that once an electron suffers an inelastic scattering event the electron the electron will be reabsorbed is adopted in this work, resulting in an escape function for the $i \rightarrow j$ excitation as a function of the escape depth; + +\begin{equation} +esc(\omega,i,j,{\bf{k}},\mu,s) = e^{-\frac{d(\mu)sin(1-\theta(i,j,{\bf{k}},s))}{\lambda(\omega)}} + \label{IMFP} +\end{equation} + +The angle $\theta(i,j,\bf{k})$ indicates that electrons that travels with a higher angle with respect to the surface normal travels a longer distance inside of the material. This angle is calculated as + +\begin{equation} + \theta{(i,j, {\bf{k}},s)} = acos \frac{E_\parallel(i,{\bf{k}},s)}{E_K(j,{\bf{k}},s)} + \label{theta} +\end{equation} + +where $E_\parallel(i,\bf{k})$ is the transverse energy and $E_K(j,\bf{k})$ is the final state kinetic energy. + +\subsection{Parallel momentum conservation} + +The momentum of photons can be considered as negligible compared to the momentum of the surface electrons and therefore, the electron momentum is conserved upon excitation. In addition, since electrons can only travel very short distances inside of a material, photoemission is considered as a surface phenomenon. At the surface of a crystal, the periodic transverse symmetry perpendicular to the surface is broken and so the pseudo momentum perpendicular to the surface is not a conserved quantity. The parallel momentum conservation is described by + +\begin{equation} +\Theta'({\bf{k}}_\perp) +\begin{cases} + 1,& {\bf{k}}_\perp(i,j,s) \geq 0\\ + \delta((E_v - E(j,{\bf{k}}),s),& {\bf{k}}_\perp(i,j,s) < 0 +\end{cases} + \label{Heaviside} +\end{equation} + +where $E_v$ is the vacuum level and + +\begin{equation} +k_{\perp}(i,j,{\bf{k}},s) = \frac{2m}{\hbar^2}(E(j,{\bf{k}},s)-E_v)- {\bf{k}_{\parallel}}(i,\bf{k},s)^2 + \label{E_perp} +\end{equation} + +Here ${\bf{k}_{\parallel}}(i,{\bf{k}},s)$ is the electron parallel momentum inside the crystal. + +$\Theta'$ is a modified version of the Heavyside step function $\Theta$ in which $0$ is replaced by a Dirac delta function $\delta(E_v - E_f)$ evaluated with a Gaussian function is included to account for finite temperature broadening of electrons that do not strictly fulfill the parallel momentum conservation. + +\begin{equation} + \delta(E_v - E(j,{\bf{k}},s)) = \frac{1}{\sigma \sqrt{2\pi}}exp \left (-\frac{1}{2}\frac{E_v - E(j,{\bf{k}},s)}{\sigma^2}\right ) + \label{gaussian_vac} +\end{equation} + +where the width $\sigma$ can be used to approach external parameters such as the electron temperature. + +\subsection{Projected, bulk and total quantum efficiency and mean transverse energy} + +By considering Fermi's Golden rule (Eq.~\ref{fermi_golden_rule}), the projection onto atomic orbitals (Eq.~\ref{weights}), temperature effects on the electronic population (Eq.~\ref{Fermi_dirac}), light decay (Eq.~\ref{Intensity}), electron scattering effects (Eq.~\ref{IMFP}) and the momentum conservation rules (Eq.~\ref{Heaviside}), the QE in this model is computed as; + +\begin{equation} +QE{(\omega, {\bf{k}},\mu, T, s)}= \sum_{i,j,s} \Gamma_{i \rightarrow j} W( i,j,{\bf{k}},\mu,s) n(i,j,T,s) I(\omega,\mu) esc(\omega,i,{\bf{k}},\mu,s) \Theta({\bf{k}}_\perp) A^{-1} + \label{projected_qe} +\end{equation} + +where $A$ is the surface area of the simulation cell. The atomic weighting of the contributions of the atomic sites allows the projected quantum efficiency to be defined as; + +\begin{equation} +QE{(\omega ,\mu, T)}= \int_{BZ} QE{(\omega, {\bf{k}},\mu, T)}\frac{d{\bf{k}}}{8\pi^3} + \label{projected_qe} +\end{equation} + +The accuracy of the computed surface photoemission can be limited by the computational resources. First principles simulation of surfaces is typically performed in using the slab model. In this model, a 2D periodic slab of material of finite thickness in the third dimension (a periodic "slab") separated from the repetitive images by a vacuum region is used to model a semi-infinite surface. The properties of the surface simulated using the slab model usually converges quickly with respect to the slab thickness and so only a small finite number of atomic layers is required. Sun and Ceder developed an efficient scheme for the creation and convergence of surface slabs that was able to converge the surface energy with slabs as thin as seven atomic layers. However, photoemitted electrons can be emitted from layers deeper inside the material, in the orders of nanometers (tens to hundreds of atomic layers). + +Since the electronic properties of the slab in a suitable construction of a surface converges with respect to the slab thickness for a small finite number of atomic layers, the centre of the slab approximates as periodic bulk states. It is therefore possible to compute the photoemission efficiently from layers many nanometers from the surface by replicating bulk layers to simulate the photoemission from a slab model tof arbirtrary thickness. In the current implementation, the contribution of the deeper atomic layers to the photoemission process is approximated by the repetition of the atomic layer at the centre of the slab. The QE contribution of the bulk states is expressed as + +\begin{equation} +QE_{bulk}(\omega,T) = \sum^{\tau}_{\mu = N} QE(\omega,\mu,T) + \label{QE_bulk} +\end{equation} + +where $N$ is the index of the atomic layer at the centre of the slab and + +\begin{equation} +\tau = \frac{10\lambda(\omega)}{d(\mu)} + \label{QE_bulk} +\end{equation} + +defines a cutoff in which the electrons excited from the deepest layer that has a probability of reaching the surface higher than $10^{-5}$ are considered to contribute to the bulk emission. Here $\lambda(\omega)$ is the inelastic mean free path (IMFP) constant and $d(\mu)$ is the thickness of the atomic layer. + +The total quantum efficiency $QE_{tot}{( \omega, T)}$ is the sum of the explicitly computed $N$ surface layers and the bulk contribution + +\begin{equation} +QE_{tot}( \omega , T)= \sum_{\mu}^N QE{( \omega ,\mu, T)} + QE_{bulk}(\omega,T) + \label{total_qe} +\end{equation} + +The mean transverse energy + +\begin{equation} +MTE(\omega, T) =\int_{BZ} \frac{\sum_{\mu}^N{QE(\omega,{\bf{k}},\mu, T)}\frac{\hbar^2}{m_e}\bf{k_{\parallel}}^2}{QE_{tot}( \omega , T)} \frac{d{\bf{k}}}{8\pi^3} + \label{total_qe} +\end{equation} + +is the sum of the QE contribution at each atomic site point times the transverse energy at a particular $\bf{k}$ point normalized to the total quantum efficiency integrated over the Brillouin zone (BZ). + +\subsection{Field emission} + +In applications that involves photoemission such as the generation of free electrons for particle accelerators, an external electric field that enhances the photoemission properties of the photocathode is commonly used. The effect of this external electric field is included using an approximation based on the Fowler-Nordheim (FN) theory of field emission. The external electric field is assumed to be both uniform and to only modify the vacuum potential barrier, the electron distribution is in thermodynamic equilibrium and obeys Fermi-Dirac statistics and the emission surface is flat and planar with a constant uniform local work function. The vacuum potential in the FN theory in this current implementation is described using the Schottky-Nordheim barrier $B_{SN}$, + +\begin{equation} +B_{SN} = \phi - eFz - \frac{e^2}{16 \pi \epsilon_0 z} + \label{SN_barrier} +\end{equation} + +where $e$ is the electron charge, $\epsilon_0$ is the vacuum permittivity, $\phi$ is the potential barrier, $F$ is the external electric field and $z$ is the distance from the surface. The surface-vacuum potential barrier $B_{SN}$ can be plotted as a function of the distance from the surface for different external electric fields. + +Electrons tunnel through this barrier with a probability; + +\begin{equation} +D \approx \frac{exp^{-G}}{1+exp^{-G}} + \label{tunneling} +\end{equation} + +where $G$ is known as the strength of the barrier, + +\begin{equation} +G = g_e \int B_{SN}^{1/2} dz + \label{tunneling_barrier} +\end{equation} + +In the current implementation the integral in Eq.~\ref{tunneling_barrier} is computed by numerical integration. + +\chapter{Getting Started}\label{chap:getting_started} +\section{Installation} +\optados\ is usually obtained in a gzipped tarball, \verb#optados-X.X.tar.gz#. Extract this ( \verb# tar -xzf optados-X.X.tar.gz#) in the desired directory. Inside the \verb#optados/# directory are a number of sub directories, \verb#documents/#, \verb#examples/# and \verb#tools/#. The code may be compiled using the \verb#Makefile# in the \verb#optados/# directory. The \verb#SYSTEM#, \verb#BUILD#, \verb#COMMS_ARCH# and \verb#PREFIX# flags must be set, either in the \verb#makefile.system#, or from the command line (for example \verb#make BUILD=fast#). + +\subsection[system]{\tt SYSTEM} + +Choose which compiler to use to make \optados. The valid values are: +\begin{itemize} +\item[{\bf --}] \verb#g95# (default) +\item[{\bf --}] \verb#gfortran# +\item[{\bf --}] \verb#ifort# +\item[{\bf --}] \verb#nag# +\item[{\bf --}] \verb#pathscale# +\item[{\bf --}] \verb#pgf90# +\item[{\bf --}] \verb#sun# +\end{itemize} + +\subsection[build]{\tt BUILD} + +Choose the level of optimisations required when making \optados. The valid values are: +\begin{itemize} +\item[{\bf --}] \verb#fast# (default) All optimisations +\item[{\bf --}] \verb#debug# No optimisations, full debug information +\end{itemize} + +\subsection[comms_arch]{\tt COMMS\_ARCH} + +Whether to compile for serial or parallel execution. The valid values are: +\begin{itemize} +\item[{\bf --}] \verb#serial# (default) +\item[{\bf --}] \verb#mpi# (not tested) +\end{itemize} + +\subsection[bin_dir]{\tt PREFIX} +Choose where to place the \optados\ binary. The default is the \optados\ directory. + + +\section{Usage} +{\tt +\begin{quote} +optados.x86\_64 [seedname] +\end{quote} } +\begin{itemize} +\item{ {\tt seedname}: If a seedname string is given the code will read its input from a file {\tt seedname.odi}. The default value is \castep.} +\end{itemize} + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\chapter{Structure of the Module} \label{sec:structure} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{itemize} +\item {\bf calc\_layers}: this subroutine identifies which atoms +belong to each layer and which is the maximum one to include in the calculations (half slab). +It contains: + \begin{itemize} + \item a sorting algorithm + \item identification of the maximum layer + \item identification of the maximum atom + \item identification of how many atoms belong to each layer + \end{itemize} + +\item {\bf schottky\_effect}: this subrotuine calculates + the effective WF, which is the WF of the material - + the lowering due to the external electric field, + which is read from the input: elec\_field. + The default is zero field. +\item {\bf identify\_states}: this subroutine calculates the + maximum band in the conduction band below the vacuum energy. + It also calculates the number of transitions to the + conduction band below and above the vacuum energy, + this can be printed to check. +\item {\bf calc\_electron\_esc}: this subroutine calculates the + escape length and the probability + for the emission of the electron from + a certain layer. + At the moment, only the constant value is + available. + +\item {\bf make\_pdos\_weights\_atoms}: this subroutine calculates the +PDOS on atoms, by summing the orbital contributions +of a certain atom. It is taken from the {\it pdos\_merge} subroutine of +pdos.F90, but only the sum on atoms is included. +It contains: + \begin{itemize} + \item the sum of the orbital contribution of the same atom + \item the sum of all atomic contribution at fixed {\bf k} +and band indices. + \end{itemize} + +\item {\bf make\_optical\_weight}s: the task of this subroutine is + calculating the optical matrix weights. + This is done by weigthing the optical matrix by the components of the direction of the light, + which are specified by optics\_geom and optics\_qdir + parameters, see Section 5.6 (and 5.6.2) for details. + For the photoemission calculation, the optics\_geom can be + \begin{itemize} + \item {\bf polarized}: the three indices specify the + plane of oscillation of the electric field + of the incoming radiation; + \item {\bf unpolarized}: the three indices define the + plane perpendicular to the direction + of the light. + \end{itemize} + Tensor calculation is not implemented for photoemission calculations. +\item {\bf make\_photo\_weights}: this subroutine splits the optical\_matrix\_weights + into atomic contributions by multiplying it with the pdos\_weights\_atoms + (normalised with respect to the sum of the weights at that {\bf k} point and band. + +\item {\bf jdos\_utils\_calculate(matrix\_weights, weighted\_jdos)}: + The photo.f90 module sends the matrix\_weights calculated in make\_photo\_weights and receives the + weighted\_jdos. The last index of the optical\_matrix\_weights is $atom$ for the photo.f90 module. + +\item {\bf intraband\_photo}: calculate the intraband contribution to the dielectric function. + +\item {\bf calc\_epsilon\_2\_photo}: this subroutine calculates the imaginary part of the dielectric function (epsilon\_2) per atom, by mulptiplying the weighted\_jdos (which depends on the atom index) with the epsilon constants. + It also calulates the total epsilon\_2 by summing all the atomic contributions. +\item {\bf calc\_epsilon\_1\_photo}: this subroutine calculates the real part of the dielectric function (epsilon\_1) through the Kramers-Kronig relations. + First a refract\_tmp is calculated, then a normalisation factor, which is the ratio between the epsilon\_1 (non atom-by-atom) and finally, the sum of the atom-by-atom contribution is calculated. +\item {\bf calc\_refract\_photo}: this subroutine + calculates the refraction coefficient. +% (write down the formula to split it +% layer-by-layer). +\item {\bf calc\_absorp\_photo}: this subroutine + calculates the absorption coefficient from the + imaginary part of the refractive index. +\item {\bf calc\_reflect\_photo}:this subroutine + calculates the reflection coefficient from the + refractive index. +\item {\bf calc\_absorp\_layer}: this subroutine calculates + the portion of light absorbed by each layer. + If there is only one layer, the thickness is fixed to one. + +\item {\bf write\_optics}: Write the layer by layer optical properties in the OptaDOS output file. + +\item {\bf calc\_angle}: Calculate the photoemission angles theta/phi and the transverse energy. + +\item {\bf QE calculation}: Calculates the layer-by-layer QE. + Two options are available: + \begin{itemize} + \item {\bf calc\_three\_step\_model}: Calculates the QE assuming a final Bloch state in the crystal. + \item {\bf calc\_one\_step\_model}: Calculates the QE assuming a final free electron state. + + \end{itemize} +\item {\bf weighted\_mean\_te}: Weights the contribution to the transverse energy of each individual electron according to their QE. + +\item {\bf Photoemission graphs}: Two options are available. + \begin{itemize} + \item {\bf transverse\_energy\_spread}: Plot the QE againts the transverse energy. A Gaussian broadening is applied. + \item {\bf binding\_energy\_spread}: Plot the QE againts the binding energy. A Gaussian broadening is applied. Additionally, the angles $\theta$ and $\phi$ can be set for better comparison. + \end{itemize} + +\end{itemize} + +\chapter{Parameters}\label{chap:parameters} + +\section{{\tt seedname.odi} File} +The \optados\ input file {\tt seedname.odi} has a flexible free-form +structure. + +The ordering of the keywords is not significant. Case is ignored (so +\verb#smearing_width# is the same as \verb#Smearing_Width#). Characters after !, or \# +are treated as comments. Most keywords have a default value that is +used unless the keyword is given in {\tt seedname.odi}. Keywords may be set +in any of the following ways +{\tt +\begin{quote} +smearing\_width = 0.4 + +smearing\_width : 0.4 + +smearing\_width 0.4 +\end{quote} } +A logical keyword can be set to {\tt .true.} using any of the following +strings: {\tt T}, {\tt true}, {\tt .true.}. + + +\clearpage + + +\section{General Parameters} +\subsection[task]{\tt character(len=20) :: task} + +Tells the code what to compute. + +The specific option to run this module is: +\begin{itemize} +\item[{\bf --}] \verb#photoemission# + +\end{itemize} + + +\subsection[broadening]{\tt character(len=50) :: broadening} + +Specified the scheme used to broaden a discrete sampling of the +Brillouin Zone to a continuous spectral function. + +The valid options for this parameter are: +\begin{itemize} +\item[{\bf --}] \verb#adaptive# (default) +\item[{\bf --}] \verb#fixed# +\item[{\bf --}] \verb#linear# (recommended) +\end{itemize} + +\subsection[adaptive\_smearing]{\tt logical :: legacy\_file\_format} +\label{sect:lff} +\begin{itemize} +\item[{\bf --}] \verb#TRUE# Read \castep\ input compatible with versions $<$ 6.0. +\item[{\bf --}] \verb#FALSE# (Default) Read \castep\ input compatible for use with \castep\ versions 6.0$+$ and generated with the castep spectral task. +\end{itemize} + +\subsection[adaptive\_smearing]{\tt real(kind=dp) :: adaptive\_smearing} +Set the relative smearing in the adaptive scheme. + +Default value is 0.4 + +\subsection[fixed\_smearing]{\tt real(kind=dp) :: fixed\_smearing} +Smearing width for fixed broadening. + +If $\verb#spectral_scheme# = \verb#fixed#$ default value is 0.3eV. + + +\subsection[adaptive\_smearing]{\tt real(kind=dp) :: linear\_smearing} +Smear the linear broadening with a Gaussian of this width. + +Default value is 0.0. + +\subsection[compute\_efermi]{{\tt character(len=20) :: efermi}} +Choose which Fermi energy to use. + +The valid options for this parameter are: +\begin{itemize} +\item[{\bf --}] \verb#optados# (default) \optados\ recalculates the Fermi energy by performing a DOS calculation. +\item[{\bf --}] \verb#file# Take the value from the output of the ab-initio calculation. +\item[{\bf --}] \verb#insulator# Assume that the material is an insulator and counts filled bands to find the Fermi energy. +\item[{\bf --}] \verb## User supplied value. +\end{itemize} + +The default value is {\tt optados}. + +\subsection[finite\_bin\_correction]{\tt logical :: finite\_bin\_correction} +Force each Gaussian to be larger than a single energy bin. (Useful for adaptive smearing and semi-core states when \verb#numerical_intdos=TRUE#). + +Default value \verb#TRUE#. + +\subsection[numerical\_intdos]{\tt logical :: numerical\_intdos} +Calculate the integrated dos by numerical integration instead of semi-analytically. (Useful for comparison with \lindos.) + +Default value \verb#FALSE#. + +\subsection[hybrid\_linear]{\tt logical :: hybrid\_linear} +Switch from linear broadening scheme to adaptive broadening when band gradient less than \verb#hybrid_linear_grad_tol#. +This allows for a good description of very flat bands such as defect and semi-core states. May also be used in conjunction +with \verb#finite_bin_correction# further improving the DOS and band energy + +Default value \verb#FALSE#. + +\subsection[hybrid\_linear\_grad\_tol]{\tt real(kind=dp) :: hybrid\_linear\_grad\_tol} +Tolerance for switching from linear to adaptive broadening when using hybrid\_linear option. + +The default value is 0.01eV/\AA. + +\section{Optics Parameters} + +\subsection[optics\_geom]{\tt character(len=20) :: optics\_geom} + +Specifies the geometry for the optics calculation. Possible options: +\begin{itemize} +\item[{\bf --}] \verb#polycrystalline# (Isotropic average) +\item[{\bf --}] \verb#polarized# +\item[{\bf --}] \verb#unpolarized# +\item[{\bf --}] \verb#tensor# (Full dielectric tensor) +\end{itemize} +The default is polycrystalline. + +\subsection[optics\_qdir]{\tt real(kind=dp) :: optics\_qdir(3)} +Direction of polarisation. Must be specified if \verb#optics_geom = polarized# +or \verb#optics_geom = unpolarized#. + +There is no default value + +\subsection[optics\_intraband]{\tt logical :: optics\_intraband} +If true, the intraband contribution to the dielectric function will be calculated. (Important for metals.) + +The default is FALSE. + +\subsection[optics\_drude\_broadening]{\tt real(kind=dp) :: optics\_drude\_broadening} +Value of broadening included in the Drude term expressed in $s^{-1}$. + +The default value is 1E-14. + +\subsection[optics\_lossfn\_broadening]{\tt real(kind=dp) :: optics\_lossfn\_broadening} +FWHM of Gaussian used to broaden the loss function. + +The default value is 0 ($i.e.$ no broadening is used). + +\section{Photoemission Parameters} + +\subsection[photo\_model]{\tt logical :: photo\_model} + +Set the final state for the photoemitted electrons. + +\begin{itemize} +\item[{\bf --}] \verb#3step# Read the matrix elements assuming a conduction band final state in the solid. +\item[{\bf --}] \verb#1step# ead the matrix elements assuming a free electron final state. +\end{itemize} + +\subsection[momentum]{\tt logical :: momentum} + +Set the parallel momentum of the photoemitted electrons. + +\begin{itemize} +\item[{\bf --}] \verb#crystal# Takes the crystal momentum k as value to compute the electron parallel momentum. +\item[{\bf --}] \verb#kp# Takes the electron velocity and effective mass of an electron at a particular k point and band from an external file and computes the electron momentum. +\end{itemize} + +\subsection[photo\_output]{\tt logical :: photo\_output} + +\begin{itemize} +\item[{\bf --}] \verb#te# :: Plot QE vs Transverse energy spread – It is useful for photocathodes for FELs, since the emittance can be extracted from this graph. +\item[{\bf --}] \verb#be# :: Plot QE vs Binding energy – It is useful for ARPES. Additionally, you have to specify the angles phi and theta by defining 4 additional parameters (lower limit and upper limit) +\begin{itemize} +\item[{\bf --}] \verb#phi_upper# :: Set the upper limit for the phi angle in the binding energy output. + +\item[{\bf --}] \verb#phi_lower# :: Set the lower limit for the phi angle in the binding energy output. + +\item[{\bf --}] \verb#theta_upper# :: Set the upper limit for the theta angle in the binding energy output. + +\item[{\bf --}] \verb#theta_lower# :: Set the lower limit for the theta angle in the binding energy output. + +\end{itemize} +\end{itemize} + +\subsection[s\_area]{\tt real(kind=dp) :: s\_area} + +Set the area of the simulation cell surface. + +\subsection[slab\_volume]{\tt real(kind=dp) :: slab\_volume} + +Set the volume of the simulation slab. + +\subsection[elec\_field]{\tt real(kind=dp) :: elec\_field} + +Set the external electric field in V/m. + +\chapter{Examples} + +\begin{itemize} +This is an example of using photoemission module for calculating the photoemission properties of Cu(111) surface using a 16 atomic layers slab. +\item \emph{Input Files}: +\begin{itemize} +\item \verb#examples/Cu_photo/Cu.cell# - The \castep\ cell file containing information about the simulation cell. +\item \verb#examples/Cu_photo/Cu.param# - The \castep\ param file containing information about the parameters for the SCF and spectral calculations. +\item \verb#examples/Cu_photo/Cu.odi# - The \optados\ input file, containing the parameters necessary to run \optados. +\end{itemize} +\end{itemize} + +\begin{enumerate} +%%%% Step 1 %%%%% +\item Perform a \castep\ calculation using the \verb#Cu.cell# and \verb#Cu.param# input files. Slab calculations are time consuming calculations, a high performing computer should be used. + + \verb#$ castep Cu# + +More help can be found in the tutorials on the \castep\ website \verb#www.castep.org#. + +%%%% Step 2 %%%%% +\item Perform an \optados\ calculation. + +\verb#$ optados....x86_64 Cu# + +This generates several files: +\begin{itemize} +\item \verb#Cu.odo# -- \optados\ general output file. +\item \verb#Cu_be.dat# -- The gaussian broadened angle-resolved beinding energy spectra raw output data. +\end{itemize} + +%%%% Step 3 %%%%% +\item Open the \verb#Cu.odo# file in a text editor (\emph{e.g.} vi or emacs). + +\begin{verbatim} + +----------------------- Electronic Data ------------------------------------+ + | Number of Bands : 243 | + | Grid size : 32 x 32 x 1 | + | Number of K-points : 272 | + | Spin-Polarised Calculation : False | + | Number of electrons : 176.00 | + +----------------------------------------------------------------------------+ +\end{verbatim} + + + +\begin{verbatim} + +----------------------------- Fermi Energy Analysis ------------------------+ + | From Linear broadening | + | Spin Component : 1 occupation between 175.97524 and 176.02447 <- Occ | + | Fermi energy (Linear broadening) : 1.5384 eV <- EfL | + +----------------------------------------------------------------------------+ + | Fermi energy from DOS : 1.5384 eV <- EfD | + +----------------------------------------------------------------------------+ + +\end{verbatim} + +Since we had \verb#efermi : optados#, \optados\ sets the internal value of the Fermi level to the one it has derived from the DOS. + +\begin{verbatim} + +------------------------------- Atomic Order ------------------------------+ + | Atom | Atom Order | Layer | Atomic Position (Angs) | + | cu 1 1 15.407899894936785 | + | cu 2 2 13.369449908836545 | + | cu 3 3 11.312049922865521 | + | cu 4 4 9.2513499369169985 | + | cu 5 5 7.1948999509394964 | + | cu 6 6 5.1403499649490394 | + | cu 7 7 3.0826499789800610 | + | cu 8 8 1.0291499929824437 | + | cu 9 9 -1.0291499929824437 | + | cu 10 10 -3.0826499789800610 | + | cu 11 11 -5.1403499649490394 | + | cu 12 12 -7.1948999509394964 | + | cu 13 13 -9.2513499369169985 | + | cu 14 14 -11.312049922865521 | + | cu 15 15 -13.369449908836545 | + | cu 16 16 -15.407899894936785 | + +----------------------------------------------------------------------------+ + | Max number of atoms: 8 Max number of layers: 8 | + +----------------------------------------------------------------------------+ +\end{verbatim} + +Information about the atomic species in the surface simulation. In a slab model, the top and bottom surfaces are equivalent by symmetry and therefore, only the top half is used in the photoemission simulation. + +\begin{verbatim} + +---------------------- Optical properties per layer -----------------------+ + | Atom | Atom Order | Layer | Absorption coefficient | + | cu 1 1 2.4114520919828505E-002 | + | cu 2 2 1.9124892165494047E-002 | + | cu 3 3 1.9882923812787744E-002 | + | cu 4 4 2.0100105840700870E-002 | + | cu 5 5 2.0595654070773198E-002 | + | cu 6 6 2.0545211955800835E-002 | + | cu 7 7 2.0637248981351140E-002 | + | cu 8 8 2.0628463460725707E-002 | ++----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Reflectivity | + | cu 1 1 5.8349896985995971E-002 | + | cu 2 2 2.7796617806491092E-002 | + | cu 3 3 3.0257333493129961E-002 | + | cu 4 4 3.0719788189343879E-002 | + | cu 5 5 3.1924720446811293E-002 | + | cu 6 6 3.1763537001444180E-002 | + | cu 7 7 3.1979446025942167E-002 | + | cu 8 8 3.1964012412798774E-002 | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Intensity of the light | + | cu 1 1 0.94165010301400398 | + | cu 2 2 0.89601564560543812 | + | cu 3 3 0.84811884450563124 | + | cu 4 4 0.80052196168218737 | + | cu 5 5 0.75227859130525809 | + | cu 6 6 0.70521701998629815 | + | cu 7 7 0.65883298154767655 | + | cu 8 8 0.61341747586867401 | + +----------------------------------------------------------------------------+ +\end{verbatim} + +Optical properties decomposed into the simulated atomic layers. + +\begin{verbatim} + +---------------------------- Electron escape ------------------------------+ + | Inelastic mean free path: 19.000000000000000 | + | Atom | Atom Order | Layer | Electron escape probability | + | cu 1 1 1.0000000000000000 | + | cu 2 2 0.89826797561286487 | + | cu 3 3 0.80608099523232135 | + | cu 4 4 0.72322930808960084 | + | cu 5 5 0.64903855650296116 | + | cu 6 6 0.58251673476992794 | + | cu 7 7 0.52272625549648866 | + | cu 8 8 0.46917647094832965 | + +----------------------------------------------------------------------------+ +\end{verbatim} + +Escape probability of the electrons using the inelastic mean free path theory. + +\begin{verbatim} + +---------------------------- Photoemission ---------------------------------+ + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | cu 1 1 2.3217901509035196E-005 | + | cu 2 2 5.9479689615359595E-007 | + | cu 3 3 2.0573369310693271E-006 | + | cu 4 4 1.8994244754806170E-006 | + | cu 5 5 4.9226373043843047E-007 | + | cu 6 6 3.7706074336735349E-007 | + | cu 7 7 1.0197378537795378E-007 | + | cu 8 8 6.0016978185771041E-008 | + | Total quantum efficiency (electrons/photon): 2.8800775049108252E-005 | + | Weighted mean transverse energy (eV): 0.17173952380847210 | + +----------------------------------------------------------------------------+ +\end{verbatim} + +Layer-by-layer decomposition of the Quantum efficiency, the total quantum efficiency and the weighted mean transverse. + +\end{enumerate} +%%%% Step 2 %%%%% + +Plotting the gaussian broadened angle-resolved binding energy spectra, + +\verb#xmgrace -nxy Cu_be.dat# + +\begin{appendix} + +\chapter{Interface with other codes} +Currently \optados\ is interfaced with \castep\ and \textsc{onetep}. +% +This appendix consists of Fortran95 code which defines the input files for \optados\ so as to aid its interfacing with other electronic structure codes. +% +Presented below are the type declaration statements and write statements that may be used in other electronic structure codes or converters to generate the .bands, .ome\_bin, .pos\_bin and .elnes\_bin files used as inputs to \optados. +% +These code snippets are also available in the \texttt{tools/} directory of the \optados\ distribution. + +%\begin{landscape} +\section{\texttt{.ome\_bin} file} +The \texttt{.ome\_bin} file is required for adaptive and linear broadening, and for optics calculations. +% +Note that a \texttt{.dome} file is just the diagonal elements of the \texttt{.ome}. +% +The \texttt{.ome\_bin} file is an unformatted file. +\begin{verbatim} +integer,parameter:: dp=selected_real_kind(15,300) ! Define double precision +real(dp):: file_version=1.0_dp ! File version +character(len=80):: file_header ! File header comment +integer:: num_kpoints ! Number of k-points +integer:: num_spins ! Number of spins +integer:: max_eigenv ! Number of bands included in matrix elements +integer:: num_eigenvalues(1:num_spins) ! Number of eigenvalues per spin channel +complex(dp):: optical_mat(max_eigenv,max_eigenv,1:3,1:num_kpoints,num_spins)! OMEs + +write(ome_unit) file_version +write(ome_unit) file_header + +do ik=1,num_kpoints + do is=1,num_spins + write(ome_unit) (((optical_mat(ib,jb,i,ik,is),ib=1,num_eigenvalues(is)), & + &jb=1,num_eigenvalues(is)),i=1,3) + end do +end do +\end{verbatim} +%\end{landscape} + +\section{\texttt{.fome\_bin} file} +The \texttt{.fome\_bin} file is required for the one step model. +% +Note that a \texttt{.dome} file is just the diagonal elements of the \texttt{.fome}. +% +The \texttt{.fome\_bin} file is an unformatted file. +\begin{verbatim} +integer,parameter:: dp=selected_real_kind(15,300) ! Define double precision +real(dp):: file_version=1.0_dp ! File version +character(len=80):: file_header ! File header comment +integer:: num_kpoints ! Number of k-points +integer:: num_spins ! Number of spins +integer:: max_eigenv ! Number of bands included in matrix elements +integer:: num_eigenvalues(1:num_spins) ! Number of eigenvalues per spin channel +complex(dp):: foptical_mat(max_eigenv,max_eigenv,1:3,1:num_kpoints,num_spins)! OMEs + +write(fome_unit) file_version +write(fome_unit) file_header + +do ik=1,num_kpoints + do is=1,num_spins + write(ome_unit) (((foptical_mat(ib,jb,i,ik,is),ib=1,num_eigenvalues(is)+1), & + &jb=1,num_eigenvalues(is)+1),i=1,3) + end do +end do +\end{verbatim} + +%\begin{landscape} +\section{\texttt{.pdos\_bin} file} +The \texttt{.pdos\_bin} file is required for PDOS calculations. +% +The \texttt{.pdos\_bin} file is an unformatted file. +\begin{verbatim} +integer,parameter:: dp=selected_real_kind(15,300) ! Define double precision +integer:: num_kpoints ! Number of k-points +integer:: num_spins ! Number of spins +integer:: num_popn_orb ! Number of LCAO projectors +integer:: max_eigenv ! Number of bands included in matrix elements +real(dp):: file_version=1.0_dp ! File version +integer:: species(1:num_popn_orb)! Atomic species associated with each projector +integer:: ion(1:num_popn_orb) ! Ion associated with each projector +integer:: am_channel(1:num_popn_orb) ! Angular momentum channel +integer:: num_eigenvalues(1:num_spins) ! Number of eigenvalues per spin channel +real(dp):: kpoint_positions(1:num_kpoints,1:3) ! k_x, k_y, k_z in fractions of BZ +real(dp):: pdos_weights(1:num_popn_orb,max_eigenv,num_kpoints,num_spins)!Matrix elements +character(len=80):: file_header ! File header comment + +write(pdos_file) file_header +write(pdos_file) file_version +write(pdos_file) num_kpoints +write(pdos_file) num_spins +write(pdos_file) num_popn_orb +write(pdos_file) max_eigenv +write(pdos_file) species(1_:num_popn_orb) +write(pdos_file) ion(1:num_popn_orb) +write(pdos_file) am_channel(1:num_popn_orb) + +do nk=1,num_kpoints + write(pdos_file) nk, kpoint_positions(nk,:) + do ns = 1,num_spins + write(pdos_file) ns + write(pdos_file) num_eigenvalues(ns) + do nb = 1,num_eigenvalues(ns) + write(pdos_file) real(pdos_weights(num_popn_orb,nb,nk,ns)) + end do + end do +end do +\end{verbatim} +%\end{landscape} + +\section{\texttt{.dome\_bin} file} +The \texttt{.dome\_bin} file contains the first derivative of a band with respect to k. Also known as electron velocity. + +The \texttt{.dome\_bin} file is an unformatted file. +\begin{verbatim} +integer,parameter:: dp=selected_real_kind(15,300) ! Define double precision +real(dp):: file_version=1.0_dp ! File version +character(len=80):: file_header ! File header comment +integer:: num_kpoints ! Number of k-points +integer:: num_spins ! Number of spins +integer:: max_eigenv ! Number of bands included in matrix elements +integer:: num_eigenvalues(1:num_spins) ! Number of eigenvalues per spin channel +real(dp):: band_gradient(max_eigenv,1:3,1:num_kpoints,num_spins)! + +write(gradient_unit) file_version +write(gradient_unit) file_header + +do ik=1,num_kpoints + do is=1,num_spins + write(gradient_unit) ((band_gradient(ib,i,ik,is),ib=1,num_eigenvalues(is)),i=1,3) + end do +end do +\end{verbatim} + +\section{\texttt{.ddome\_bin} file} +The \texttt{.ddome\_bin} file contains the second derivative of a band with respect to k. Also known as effective mass. + +The \texttt{.ddome\_bin} file is an unformatted file. +\begin{verbatim} +integer,parameter:: dp=selected_real_kind(15,300) ! Define double precision +real(dp):: file_version=1.0_dp ! File version +character(len=80):: file_header ! File header comment +integer:: num_kpoints ! Number of k-points +integer:: num_spins ! Number of spins +integer:: max_eigenv ! Number of bands included in matrix elements +integer:: num_eigenvalues(1:num_spins) ! Number of eigenvalues per spin channel +real(dp):: band_curvature(max_eigenv,1:3,1:3,1:num_kpoints,num_spins)! OMEs + +write(curvature_unit) file_version +write(curvature_unit) file_header + +do ik=1,num_kpoints + do is=1,num_spins + do ib = 1,nbands + do i = 1,3 + do j= 1,3 + write(curvature_unit) optical_mat(ib,i,j,ik,is) + end do + end do + end do + end do +end do +\end{verbatim} + +\end{appendix} + +%\bibliography{references.bib} + +\end{document} + + diff --git a/optados/documents/user_guide.pdf b/optados/documents/user_guide.pdf old mode 100644 new mode 100755 diff --git a/optados/documents/user_guide.tex b/optados/documents/user_guide.tex old mode 100644 new mode 100755 diff --git a/optados/examples/.DS_Store b/optados/examples/.DS_Store new file mode 100755 index 00000000..6a1b7c40 Binary files /dev/null and b/optados/examples/.DS_Store differ diff --git a/optados/examples/Al_OPTICS/Al_FCC.cell b/optados/examples/Al_OPTICS/Al_FCC.cell old mode 100644 new mode 100755 diff --git a/optados/examples/Al_OPTICS/Al_FCC.odi b/optados/examples/Al_OPTICS/Al_FCC.odi old mode 100644 new mode 100755 diff --git a/optados/examples/Al_OPTICS/Al_FCC.param b/optados/examples/Al_OPTICS/Al_FCC.param old mode 100644 new mode 100755 diff --git a/optados/examples/FEG_DOS/FEG.cell b/optados/examples/FEG_DOS/FEG.cell old mode 100644 new mode 100755 diff --git a/optados/examples/FEG_DOS/FEG.odi b/optados/examples/FEG_DOS/FEG.odi old mode 100644 new mode 100755 diff --git a/optados/examples/FEG_DOS/FEG.param b/optados/examples/FEG_DOS/FEG.param old mode 100644 new mode 100755 diff --git a/optados/examples/FEG_DOS/Zip_00.recpot b/optados/examples/FEG_DOS/Zip_00.recpot old mode 100644 new mode 100755 diff --git a/optados/examples/OptaPyDOS/OptaPyDOS.ipynb b/optados/examples/OptaPyDOS/OptaPyDOS.ipynb old mode 100644 new mode 100755 diff --git a/optados/examples/Photoemission/.DS_Store b/optados/examples/Photoemission/.DS_Store new file mode 100755 index 00000000..ca1f6439 Binary files /dev/null and b/optados/examples/Photoemission/.DS_Store differ diff --git a/optados/examples/Photoemission/Cu/.DS_Store b/optados/examples/Photoemission/Cu/.DS_Store new file mode 100755 index 00000000..7bf579a8 Binary files /dev/null and b/optados/examples/Photoemission/Cu/.DS_Store differ diff --git a/optados/examples/Photoemission/Cu/Cu.cell b/optados/examples/Photoemission/Cu/Cu.cell new file mode 100755 index 00000000..e6d10e39 --- /dev/null +++ b/optados/examples/Photoemission/Cu/Cu.cell @@ -0,0 +1,29 @@ +%BLOCK LATTICE_ABC +2.517885 2.517885 50 +90.000000 90.000000 90.000000 +%ENDBLOCK LATTICE_ABC + +%BLOCK POSITIONS_FRAC + Cu -0.250000 0.250000 0.266523 + Cu 0.250000 -0.250000 0.231863 + Cu -0.250000 0.250000 0.196014 + Cu 0.250000 -0.250000 0.160204 + Cu -0.250000 0.250000 0.124622 + Cu 0.250000 -0.250000 0.089005 + Cu -0.250000 0.250000 0.053413 + Cu 0.250000 -0.250000 0.017804 + Cu -0.250000 0.250000 -0.017804 + Cu 0.250000 -0.250000 -0.053413 + Cu -0.250000 0.250000 -0.089005 + Cu 0.250000 -0.250000 -0.124622 + Cu -0.250000 0.250000 -0.160204 + Cu 0.250000 -0.250000 -0.196014 + Cu -0.250000 0.250000 -0.231863 + Cu 0.250000 -0.250000 -0.266523 +%ENDBLOCK POSITIONS_FRAC + +symmetry_generate + +fix_all_cell : true + +kpoint_mp_grid 32 32 1 diff --git a/optados/examples/Photoemission/Cu/Cu.odi b/optados/examples/Photoemission/Cu/Cu.odi new file mode 100755 index 00000000..ec447c2e --- /dev/null +++ b/optados/examples/Photoemission/Cu/Cu.odi @@ -0,0 +1,22 @@ +TASK : photoemission +work_function : 4.556 +s_area : 6.339744873 +slab_volume : 190.942338 +elec_field : 0 +imfp_const : 19.0 +JDOS_SPACING : 0.1 +JDOS_MAX_ENERGY : 25 +BROADENING : linear +OPTICS_GEOM : unpolar +optics_qdir : 1 1.000 1.0000 +photon_energy : 21.2 +linear_smearing : 0.026 +fixed_smearing : 0.026 +optics_intraband : true +photo_model : 1step +momentum : crystal +hybrid_linear : true +temp : 300 +theta_lower : 59 +theta_upper : 61 +photo_output = be diff --git a/optados/examples/Photoemission/Cu/Cu.param b/optados/examples/Photoemission/Cu/Cu.param new file mode 100755 index 00000000..fee8b4ca --- /dev/null +++ b/optados/examples/Photoemission/Cu/Cu.param @@ -0,0 +1,17 @@ +TASK : SPECTRAL +SPECTRAL_TASK : ALL +PDOS_CALCULATE_WEIGHTS : TRUE +xc_functional : PBEsol +opt_strategy : speed +smearing_width : 300 K +cut_off_energy : 600 eV +elec_energy_tol : 1e-8 eV +PERC_EXTRA_BANDS : 100 +MAX_SCF_CYCLES : 1000 +FIX_OCCUPANCY : FALSE +METALS_METHOD : DM +SPIN_POLARIZED : FALSE +WRITE_FORMATTED_POTENTIAL : TRUE +WRITE_FORMATTED_DENSITY : TRUE +MIXING_SCHEME : Pulay + diff --git a/optados/examples/Photoemission/graphene/.DS_Store b/optados/examples/Photoemission/graphene/.DS_Store new file mode 100755 index 00000000..d282a704 Binary files /dev/null and b/optados/examples/Photoemission/graphene/.DS_Store differ diff --git a/optados/examples/Photoemission/graphene/1step/C_C18_PBESOL_OTF.usp b/optados/examples/Photoemission/graphene/1step/C_C18_PBESOL_OTF.usp new file mode 100755 index 00000000..7ceef3dc --- /dev/null +++ b/optados/examples/Photoemission/graphene/1step/C_C18_PBESOL_OTF.usp @@ -0,0 +1,13849 @@ +START COMMENT + 272 COARSE + 327 MEDIUM + 354 FINE + 566 EXTREME + + ============================================================ + | Pseudopotential Report - Date of generation 8-08-2021 | + ------------------------------------------------------------ + | Element: C Ionic charge: 4.00 Level of theory: PBESOL | + | Atomic Solver: Koelling-Harmon | + | | + | Reference Electronic Structure | + | Orbital Occupation Energy | + | 2s 2.000 -0.502 | + | 2p 2.000 -0.192 | + | | + | Pseudopotential Definition | + | Beta l e Rc scheme norm | + | 1 0 -0.502 1.395 qc 0 | + | 2 0 0.250 1.395 qc 0 | + | 3 1 -0.192 1.395 qc 0 | + | 4 1 0.250 1.395 qc 0 | + | loc 2 0.000 1.395 pn 0 | + | | + | Augmentation charge Rinner = 0.983 | + | Partial core correction Rc = 0.983 | + ------------------------------------------------------------ + | "2|1.4|10|12|13|20:21(qc=7)" | + ------------------------------------------------------------ + | Author: Chris J. Pickard, Cambridge University | + ============================================================ + +END COMMENT + 0 0 + 4 + 99.99999963 2 + 15.3235380117 15.3235149206 15.3234376830 + 15.3232830517 15.3230153587 15.3225904951 + 15.3219606272 15.3210788924 15.3199034148 + 15.3184001940 15.3165445623 15.3143212696 + 15.3117234049 15.3087505523 15.3054066207 + 15.3016977847 15.2976308121 15.2932119550 + 15.2884464121 15.2833382360 15.2778905324 + 15.2721057425 15.2659858804 15.2595326284 + 15.2527472973 15.2456306823 15.2381829023 + 15.2304032892 15.2222903724 15.2138419725 + 15.2050553701 15.1959275073 15.1864551623 + 15.1766350578 15.1664638951 15.1559383128 + 15.1450548120 15.1338096793 15.1221989465 + 15.1102183993 15.0978636371 15.0851301636 + 15.0720134796 15.0585091546 15.0446128553 + 15.0303203328 15.0156273768 15.0005297611 + 14.9850231967 14.9691033127 14.9527656746 + 14.9360058211 14.9188193219 14.9012018260 + 14.8831490893 14.8646569795 14.8457214493 + 14.8263385032 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0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 diff --git a/optados/examples/Photoemission/graphene/1step/graphene-out.cell b/optados/examples/Photoemission/graphene/1step/graphene-out.cell new file mode 100755 index 00000000..ff5f0e68 --- /dev/null +++ b/optados/examples/Photoemission/graphene/1step/graphene-out.cell @@ -0,0 +1,178 @@ +# CELL file written 10:18:49 (GMT+1.0) 8th August 2021 from run graphene + +%BLOCK lattice_cart + ANG + 1.23400000000000 -2.13735069653999 0.00000000000000 + 1.23400000000000 2.13735069653999 0.00000000000000 + 0.00000000000000 0.00000000000000 25.0000000000000 +%ENDBLOCK lattice_cart + +%BLOCK cell_constraints + 1 1 3 + 0 0 0 +%ENDBLOCK cell_constraints + +%BLOCK positions_frac + C 0.333333333333333 0.666666666666667 0.000000000000000 + C 0.666666666666667 0.333333333333333 0.000000000000000 +%ENDBLOCK positions_frac + +FIX_COM : true + +%BLOCK species_pot + C 2|1.4|10|12|13|20:21(qc=7) +%ENDBLOCK species_pot + +%BLOCK species_lcao_states + C 2 +%ENDBLOCK species_lcao_states + +SYMMETRY_TOL : 0.001000 + +%BLOCK symmetry_ops +# Symm. op. 1 E + 1.000000000000000 0.000000000000000 0.000000000000000 + 0.000000000000000 1.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 1.000000000000000 + 0.000000000000000 0.000000000000000 0.000000000000000 +# Symm. op. 2 I + -1.000000000000000 0.000000000000000 0.000000000000000 + 0.000000000000000 -1.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 -1.000000000000000 + 0.000000000000000 0.000000000000000 0.000000000000000 +# Symm. op. 3 6 + 0.500000000000000 0.866025403784439 0.000000000000000 + -0.866025403784439 0.500000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 1.000000000000000 + 0.000000000000000 0.000000000000000 0.000000000000000 +# Symm. op. 4 -6 + -0.500000000000000 -0.866025403784439 0.000000000000000 + 0.866025403784439 -0.500000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 -1.000000000000000 + 0.000000000000000 0.000000000000000 0.000000000000000 +# Symm. op. 5 3 + -0.500000000000000 0.866025403784439 0.000000000000000 + -0.866025403784439 -0.500000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 1.000000000000000 + 0.000000000000000 0.000000000000000 0.000000000000000 +# Symm. op. 6 -3 + 0.500000000000000 -0.866025403784439 0.000000000000000 + 0.866025403784439 0.500000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 -1.000000000000000 + 0.000000000000000 0.000000000000000 0.000000000000000 +# Symm. op. 7 2 + -1.000000000000000 0.000000000000000 0.000000000000000 + 0.000000000000000 -1.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 1.000000000000000 + 0.000000000000000 0.000000000000000 0.000000000000000 +# Symm. op. 8 m + 1.000000000000000 0.000000000000000 0.000000000000000 + 0.000000000000000 1.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 -1.000000000000000 + 0.000000000000000 0.000000000000000 0.000000000000000 +# Symm. op. 9 3 + -0.500000000000000 -0.866025403784439 0.000000000000000 + 0.866025403784439 -0.500000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 1.000000000000000 + 0.000000000000000 0.000000000000000 0.000000000000000 +# Symm. op. 10 -3 + 0.500000000000000 0.866025403784439 0.000000000000000 + -0.866025403784439 0.500000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 -1.000000000000000 + 0.000000000000000 0.000000000000000 0.000000000000000 +# Symm. op. 11 6 + 0.500000000000000 -0.866025403784439 0.000000000000000 + 0.866025403784439 0.500000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 1.000000000000000 + 0.000000000000000 0.000000000000000 0.000000000000000 +# Symm. op. 12 -6 + -0.500000000000000 0.866025403784439 0.000000000000000 + -0.866025403784439 -0.500000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 -1.000000000000000 + 0.000000000000000 0.000000000000000 0.000000000000000 +# Symm. op. 13 2 + -1.000000000000000 0.000000000000000 0.000000000000000 + 0.000000000000000 1.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 -1.000000000000000 + 0.000000000000000 0.000000000000000 0.000000000000000 +# Symm. op. 14 m + 1.000000000000000 0.000000000000000 0.000000000000000 + 0.000000000000000 -1.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 1.000000000000000 + 0.000000000000000 0.000000000000000 0.000000000000000 +# Symm. op. 15 2 + -0.500000000000000 0.866025403784439 0.000000000000000 + 0.866025403784439 0.500000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 -1.000000000000000 + 0.000000000000000 0.000000000000000 0.000000000000000 +# Symm. op. 16 m + 0.500000000000000 -0.866025403784439 0.000000000000000 + -0.866025403784439 -0.500000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 1.000000000000000 + 0.000000000000000 0.000000000000000 0.000000000000000 +# Symm. op. 17 2 + 0.500000000000000 0.866025403784439 0.000000000000000 + 0.866025403784439 -0.500000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 -1.000000000000000 + 0.000000000000000 0.000000000000000 0.000000000000000 +# Symm. op. 18 m + -0.500000000000000 -0.866025403784439 0.000000000000000 + -0.866025403784439 0.500000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 1.000000000000000 + 0.000000000000000 0.000000000000000 0.000000000000000 +# Symm. op. 19 2 + 1.000000000000000 0.000000000000000 0.000000000000000 + 0.000000000000000 -1.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 -1.000000000000000 + 0.000000000000000 0.000000000000000 0.000000000000000 +# Symm. op. 20 m + -1.000000000000000 0.000000000000000 0.000000000000000 + 0.000000000000000 1.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 1.000000000000000 + 0.000000000000000 0.000000000000000 0.000000000000000 +# Symm. op. 21 2 + 0.500000000000000 -0.866025403784439 0.000000000000000 + -0.866025403784439 -0.500000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 -1.000000000000000 + 0.000000000000000 0.000000000000000 0.000000000000000 +# Symm. op. 22 m + -0.500000000000000 0.866025403784439 0.000000000000000 + 0.866025403784439 0.500000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 1.000000000000000 + 0.000000000000000 0.000000000000000 0.000000000000000 +# Symm. op. 23 2 + -0.500000000000000 -0.866025403784439 0.000000000000000 + -0.866025403784439 0.500000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 -1.000000000000000 + 0.000000000000000 0.000000000000000 0.000000000000000 +# Symm. op. 24 m + 0.500000000000000 0.866025403784439 0.000000000000000 + 0.866025403784439 -0.500000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 1.000000000000000 + 0.000000000000000 0.000000000000000 0.000000000000000 +%ENDBLOCK symmetry_ops + +%BLOCK kpoint_list + 0.000000000000000 0.000000000000000 0.000000000000000 0.047619047619048 + 0.016666650000000 0.016666650000000 0.000000000000000 0.047619047619048 + 0.033333300000000 0.033333300000000 0.000000000000000 0.047619047619048 + 0.049999950000000 0.049999950000000 0.000000000000000 0.047619047619048 + 0.066666600000000 0.066666600000000 0.000000000000000 0.047619047619048 + 0.083333250000000 0.083333250000000 0.000000000000000 0.047619047619048 + 0.099999900000000 0.099999900000000 0.000000000000000 0.047619047619048 + 0.116666550000000 0.116666550000000 0.000000000000000 0.047619047619048 + 0.133333200000000 0.133333200000000 0.000000000000000 0.047619047619048 + 0.149999850000000 0.149999850000000 0.000000000000000 0.047619047619048 + 0.166666500000000 0.166666500000000 0.000000000000000 0.047619047619048 + 0.183333150000000 0.183333150000000 0.000000000000000 0.047619047619048 + 0.199999800000000 0.199999800000000 0.000000000000000 0.047619047619048 + 0.216666450000000 0.216666450000000 0.000000000000000 0.047619047619048 + 0.233333100000000 0.233333100000000 0.000000000000000 0.047619047619048 + 0.249999750000000 0.249999750000000 0.000000000000000 0.047619047619048 + 0.266666400000000 0.266666400000000 0.000000000000000 0.047619047619048 + 0.283333050000000 0.283333050000000 0.000000000000000 0.047619047619048 + 0.299999700000000 0.299999700000000 0.000000000000000 0.047619047619048 + 0.316666350000000 0.316666350000000 0.000000000000000 0.047619047619048 + 0.333333000000000 0.333333000000000 0.000000000000000 0.047619047619048 +%ENDBLOCK kpoint_list + diff --git a/optados/examples/Photoemission/graphene/1step/graphene.bands b/optados/examples/Photoemission/graphene/1step/graphene.bands new file mode 100755 index 00000000..0c37eda2 --- /dev/null +++ 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0.04761905 +Spin component 1 + -0.74325586 + -0.41871835 + -0.36804293 + -0.29404132 + 0.09283650 + 0.12972521 + 0.15998644 + 0.16953518 + 0.18816452 + 0.19899437 + 0.23519064 + 0.24944486 + 0.26499847 + 0.30085334 + 0.31832472 + 0.32171965 + 0.38160118 + 0.41216028 + 0.46204975 + 0.52158455 + 0.52486635 + 0.55228941 + 0.62816489 + 0.64755084 + 0.67289402 + 0.68919691 + 0.69063246 + 0.71402816 + 0.71457240 + 0.71555439 + 0.72694885 + 0.74015428 + 0.74203712 +K-point 15 0.23333310 0.23333310 0.00000000 0.04761905 +Spin component 1 + -0.69141039 + -0.47977021 + -0.42515419 + -0.23623168 + 0.01383937 + 0.20206537 + 0.23038526 + 0.24502936 + 0.26108807 + 0.27382786 + 0.30399622 + 0.31229812 + 0.32581470 + 0.34246449 + 0.35571590 + 0.39513962 + 0.40662846 + 0.47844031 + 0.48453383 + 0.56314925 + 0.57398190 + 0.57570185 + 0.59090254 + 0.59296960 + 0.60698795 + 0.60927365 + 0.61164070 + 0.62322564 + 0.63327652 + 0.63760436 + 0.63926302 + 0.66856607 + 0.67228769 +K-point 18 0.28333305 0.28333305 0.00000000 0.04761905 +Spin component 1 + -0.63056446 + -0.53194906 + -0.47498374 + -0.17275966 + -0.05629882 + 0.27616939 + 0.28865750 + 0.33850601 + 0.34157427 + 0.36015653 + 0.36136230 + 0.36609009 + 0.36785061 + 0.41205556 + 0.41533401 + 0.47618670 + 0.48158366 + 0.49783291 + 0.50382146 + 0.50613856 + 0.52044413 + 0.52196625 + 0.52239549 + 0.53657459 + 0.54478179 + 0.55186052 + 0.55271713 + 0.56664467 + 0.56754518 + 0.58293694 + 0.60253008 + 0.60335651 + 0.60549883 +K-point 21 0.33333300 0.33333300 0.00000000 0.04761905 +Spin component 1 + -0.57400352 + -0.57400304 + -0.50307148 + -0.11422239 + -0.11422171 + 0.26791826 + 0.36099029 + 0.36099054 + 0.37953594 + 0.43802675 + 0.43803079 + 0.44706953 + 0.44708974 + 0.45112173 + 0.45539959 + 0.45957247 + 0.45958551 + 0.46758061 + 0.46760247 + 0.47232235 + 0.48390660 + 0.49081512 + 0.49083056 + 0.51153032 + 0.51443209 + 0.51444705 + 0.53634974 + 0.54075830 + 0.54077260 + 0.56587917 + 0.58092764 + 0.58094618 + 0.60920058 diff --git a/optados/examples/Photoemission/graphene/1step/graphene.bib b/optados/examples/Photoemission/graphene/1step/graphene.bib new file mode 100755 index 00000000..662755a8 --- /dev/null +++ b/optados/examples/Photoemission/graphene/1step/graphene.bib @@ -0,0 +1,40 @@ +@article{DFT-HK, + Author = {Hohenberg, P. and Kohn, W.}, + Title = {Inhomogeneous electron gas}, + Journal = {Phys. Rev.}, + Year = {1964}, + Volume = {136}, + Pages = {B864-B871}, + Abstract = {The original DFT paper with Hohenberg-Kohn theorem} +} + +@article{DFT-KS, + Author = {Kohn, W. and Sham, L. J.}, + Title = {Self-consistent equations including exchange and correlation effects}, + Journal = {Phys. Rev.}, + Year = {1965}, + Volume = {140}, + Pages = {A1133-A1138}, + Abstract = {The Kohn-Sham equations} +} + +@article{RMP-Payne, + Author = {Payne, M. C. and Teter, M. P. and Allan, D. C. and Arias, T.A. and Joannopoulos, J. D.}, + Title = {Iterative minimization techniques for ab initio total-energy calculations - molecular-dynamics and conjugate gradients}, + Journal = {Rev. Mod. Phys.}, + Year = {1992}, + Volume = {64}, + Pages = {1045-1097}, + Abstract = {Classic plane-wave DFT review paper} +} + +@article{CASTEP, + Author = {Clark, S. J. and Segall, M. D. and Pickard, C. J. and Hasnip, P. J. and Probert, M. J. and Refson, K. and Payne, M.C.}, + Title = {First principles methods using {CASTEP}}, + Journal = {Z. Kristall.}, + Year = {2005}, + Volume = {220}, + Pages = {567-570}, + Abstract = {The standard CASTEP reference from v3.2 onwards} +} + diff --git a/optados/examples/Photoemission/graphene/1step/graphene.castep b/optados/examples/Photoemission/graphene/1step/graphene.castep new file mode 100755 index 00000000..f74d1075 --- /dev/null +++ b/optados/examples/Photoemission/graphene/1step/graphene.castep @@ -0,0 +1,452 @@ + +-------------------------------------------------+ + | | + | CCC AA SSS TTTTT EEEEE PPPP | + | C A A S T E P P | + | C AAAA SS T EEE PPPP | + | C A A S T E P | + | CCC A A SSS T EEEEE P | + | | + +-------------------------------------------------+ + | | + | Welcome to Academic Release CASTEP version 18.1 | + | Ab Initio Total Energy Program | + | | + | Authors: | + | M. Segall, M. Probert, C. Pickard, P. Hasnip, | + | S. Clark, K. Refson, J. R. Yates, M. Payne | + | | + | Contributors: | + | P. Lindan, P. Haynes, J. White, V. Milman, | + | N. Govind, M. Gibson, P. Tulip, V. Cocula, | + | B. Montanari, D. Quigley, M. Glover, | + | L. Bernasconi, A. Perlov, M. Plummer, | + | E. McNellis, J. Meyer, J. Gale, D. Jochym | + | J. Aarons, B. Walker, R. Gillen, D. Jones | + | T. Green, I. J. Bush, C. J. Armstrong, | + | E. J. Higgins, E. L. Brown, M. S. McFly, | + | J. Wilkins, B-C. Shih, P. J. P. Byrne | + | | + | Copyright (c) 2000 - 2017 | + | | + | Distributed under the terms of an | + | Agreement between the United Kingdom | + | Car-Parrinello (UKCP) Consortium, | + | Daresbury Laboratory and Accelrys, Inc. | + | | + | Please cite | + | | + | "First principles methods using CASTEP" | + | | + | Zeitschrift fuer Kristallographie | + | 220(5-6) pp. 567-570 (2005) | + | | + | S. J. Clark, M. D. Segall, C. J. Pickard, | + | P. J. Hasnip, M. J. Probert, K. Refson, | + | M. C. Payne | + | | + | in all publications arising from | + | your use of CASTEP | + | | + +-------------------------------------------------+ + + + Compiled for linux_x86_64_gfortran4.8 on Sat, 07 Mar 2020 11:04:05 +0000 + from code version baee3ec33e17+ Mon, 11 Dec 2017 11:05:17 +0000 + Compiler: GNU Fortran 4.8.5; Optimisation: fast + FFT Lib : default + Fundamental constants values: CODATA 2014 + + Run started: Sun, 08 Aug 2021 10:18:24 +0100 + + Atomic calculation performed for C: 1s2 2s2 2p2 + + Converged in 55 iterations to an ae energy of -1022.967 eV + + ============================================================ + | Pseudopotential Report - Date of generation 8-08-2021 | + ------------------------------------------------------------ + | Element: C Ionic charge: 4.00 Level of theory: PBESOL | + | Atomic Solver: Koelling-Harmon | + | | + | Reference Electronic Structure | + | Orbital Occupation Energy | + | 2s 2.000 -0.502 | + | 2p 2.000 -0.192 | + | | + | Pseudopotential Definition | + | Beta l e Rc scheme norm | + | 1 0 -0.502 1.395 qc 0 | + | 2 0 0.250 1.395 qc 0 | + | 3 1 -0.192 1.395 qc 0 | + | 4 1 0.250 1.395 qc 0 | + | loc 2 0.000 1.395 pn 0 | + | | + | Augmentation charge Rinner = 0.983 | + | Partial core correction Rc = 0.983 | + ------------------------------------------------------------ + | "2|1.4|10|12|13|20:21(qc=7)" | + ------------------------------------------------------------ + | Author: Chris J. Pickard, Cambridge University | + ============================================================ + + Pseudo atomic calculation performed for C 2s2 2p2 + + Converged in 24 iterations to a total energy of -147.8635 eV + + Calculation parallelised over 48 processes. + Data is distributed by G-vector(16-way) and k-point(3-way) + + ************************************ Title ************************************ + + + ***************************** General Parameters ****************************** + + output verbosity : normal (1) + write checkpoint data to : graphene.check + type of calculation : Electronic Spectroscopy + stress calculation : off + density difference calculation : off + electron localisation func (ELF) calculation : off + Hirshfeld analysis : off + unlimited duration calculation + timing information : on + memory usage estimate : on + write extra output files : on + write final potential to formatted file : on + write final density to formatted file : off + write BibTeX reference list : on + write OTFG pseudopotential files : on + write electrostatic potential file : on + write bands file : on + checkpoint writing : both castep_bin and check files + + output length unit : A + output mass unit : amu + output time unit : ps + output charge unit : e + output spin unit : hbar/2 + output energy unit : eV + output force unit : eV/A + output velocity unit : A/ps + output pressure unit : GPa + output inv_length unit : 1/A + output frequency unit : cm-1 + output force constant unit : eV/A**2 + output volume unit : A**3 + output IR intensity unit : (D/A)**2/amu + output dipole unit : D + output efield unit : eV/A/e + output entropy unit : J/mol/K + + wavefunctions paging : none + random number generator seed : randomised (101825053) + data distribution : optimal for this architecture + optimization strategy : maximize speed(+++) + + *********************** Exchange-Correlation Parameters *********************** + + using functional : PBE for solids (2008) + relativistic treatment : Koelling-Harmon + DFT+D: Semi-empirical dispersion correction : off + + ************************* Pseudopotential Parameters ************************** + + pseudopotential representation : reciprocal space + representation : reciprocal space + spin-orbit coupling : off + + **************************** Basis Set Parameters ***************************** + + plane wave basis set cut-off : 600.0000 eV + size of standard grid : 1.7500 + size of fine gmax : 21.9610 1/A + finite basis set correction : none + + **************************** Electronic Parameters **************************** + + number of electrons : 8.000 + net charge of system : 0.000 + treating system as non-spin-polarized + number of bands : 14 + + ********************* Electronic Minimization Parameters ********************** + + Method: Treating system as metallic with density mixing treatment of electrons, + and number of SD steps : 1 + and number of CG steps : 4 + + total energy / atom convergence tol. : 0.1000E-07 eV + eigen-energy convergence tolerance : 0.1429E-08 eV + max force / atom convergence tol. : ignored + convergence tolerance window : 3 cycles + max. number of SCF cycles : 1000 + number of fixed-spin iterations : 10 + smearing scheme : Gaussian + smearing width : 0.2585E-01 eV + Fermi energy convergence tolerance : 0.2721E-13 eV + periodic dipole correction : NONE + + ************************** Density Mixing Parameters ************************** + + density-mixing scheme : Broyden + max. length of mixing history : 20 + charge density mixing amplitude : 0.8000 + cut-off energy for mixing : 600.0 eV + + *********************** Population Analysis Parameters ************************ + + Population analysis with cutoff : 3.000 A + Population analysis output : summary and pdos components + Partial DOS weights calculated + + ********************* Electronic Spectroscopy Parameters ********************** + + electronic spectroscopy with theory level : DFT + spectroscopy calculation : optics + max. number of iterations : 60 + max. steps per iteration : 5 + number of bands / k-point : 33 + band convergence tolerance : 0.1000E-05 eV + write orbitals file : off + + ******************************************************************************* + + + ------------------------------- + Unit Cell + ------------------------------- + Real Lattice(A) Reciprocal Lattice(1/A) + 1.2340000 -2.1373507 0.0000000 2.545861146 -1.469853618 0.000000000 + 1.2340000 2.1373507 0.0000000 2.545861146 1.469853618 0.000000000 + 0.0000000 0.0000000 25.0000000 0.000000000 0.000000000 0.251327412 + + Lattice parameters(A) Cell Angles + a = 2.468000 alpha = 90.000000 + b = 2.468000 beta = 90.000000 + c = 25.000000 gamma = 120.000000 + + Current cell volume = 131.874538 A**3 + density = 0.182153 AMU/A**3 + = 0.302473 g/cm^3 + + ------------------------------- + Cell Contents + ------------------------------- + Total number of ions in cell = 2 + Total number of species in cell = 1 + Max number of any one species = 2 + + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + x Element Atom Fractional coordinates of atoms x + x Number u v w x + x----------------------------------------------------------x + x C 1 0.333333 0.666667 0.000000 x + x C 2 0.666667 0.333333 0.000000 x + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + + + No user defined ionic velocities + + ------------------------------- + Details of Species + ------------------------------- + + Mass of species in AMU + C 12.0107000 + + Electric Quadrupole Moment (Barn) + C 0.0332700 Isotope 11 + + Files used for pseudopotentials: + C 2|1.4|10|12|13|20:21(qc=7) + + ------------------------------- + k-Points For BZ Sampling + ------------------------------- + Number of kpoints used = 21 + + ------------------------------- + Symmetry and Constraints + ------------------------------- + + Maximum deviation from symmetry = 0.237294E-15 ANG + + Number of symmetry operations = 24 + Number of ionic constraints = 3 + Point group of crystal = 27: D6h, 6/mmm, 6/m 2/m 2/m + Space group of crystal = 191: P6/mmm, -P 6 2 + + Set iprint > 1 for details on symmetry rotations/translations + + Centre of mass is constrained + Set iprint > 1 for details of linear ionic constraints + + Number of cell constraints= 4 + Cell constraints are: 1 1 3 0 0 0 + + External pressure/stress (GPa) + 0.00000 0.00000 0.00000 + 0.00000 0.00000 + 0.00000 + ++---------------- MEMORY AND SCRATCH DISK ESTIMATES PER PROCESS --------------+ +| Memory Disk | +| Baseline code, static data and system overhead 4741.0 MB 0.0 MB | +| BLAS internal memory storage 0.0 MB 0.0 MB | +| Model and support data 46.4 MB 0.0 MB | +| Electronic energy minimisation requirements 2.5 MB 0.0 MB | +| Force calculation requirements 0.6 MB 0.0 MB | +| ----------------------------- | +| Approx. total storage required per process 4789.9 MB 0.0 MB | +| | +| Requirements will fluctuate during execution and may exceed these estimates | ++-----------------------------------------------------------------------------+ +Calculating total energy with cut-off of 600.000 eV. +------------------------------------------------------------------------ <-- SCF +SCF loop Energy Fermi Energy gain Timer <-- SCF + energy per atom (sec) <-- SCF +------------------------------------------------------------------------ <-- SCF +Initial -8.60273694E+001 0.00000000E+000 4.88 <-- SCF + 1 -2.93856606E+002 -8.12030988E-001 1.03914619E+002 5.32 <-- SCF + 2 -3.14709994E+002 -6.60229302E+000 1.04266937E+001 5.68 <-- SCF + 3 -3.15167939E+002 -6.66158846E+000 2.28972794E-001 6.01 <-- SCF + 4 -3.13857619E+002 -5.13368501E+000 -6.55160232E-001 6.43 <-- SCF + 5 -3.13800678E+002 -4.64952859E+000 -2.84703930E-002 6.88 <-- SCF + 6 -3.13792601E+002 -4.43117494E+000 -4.03874450E-003 7.35 <-- SCF + 7 -3.13785704E+002 -4.14957692E+000 -3.44831524E-003 7.79 <-- SCF + 8 -3.13784189E+002 -3.97814110E+000 -7.57602477E-004 8.23 <-- SCF + 9 -3.13781693E+002 -3.79519069E+000 -1.24812876E-003 8.68 <-- SCF + 10 -3.13781312E+002 -3.67965731E+000 -1.90119134E-004 9.14 <-- SCF + 11 -3.13781794E+002 -3.57592468E+000 2.40616855E-004 9.57 <-- SCF + 12 -3.13782243E+002 -3.49394229E+000 2.24911268E-004 10.01 <-- SCF + 13 -3.13782405E+002 -3.43107227E+000 8.06640649E-005 10.42 <-- SCF + 14 -3.13782421E+002 -3.36616935E+000 8.16444505E-006 10.84 <-- SCF + 15 -3.13782406E+002 -3.32683477E+000 -7.78557723E-006 11.27 <-- SCF + 16 -3.13782232E+002 -3.26353074E+000 -8.68974738E-005 11.69 <-- SCF + 17 -3.13782184E+002 -3.24645807E+000 -2.37355205E-005 12.09 <-- SCF + 18 -3.13782001E+002 -3.15323089E+000 -9.15673426E-005 12.50 <-- SCF + 19 -3.13782314E+002 -3.15730501E+000 1.56549120E-004 12.90 <-- SCF + 20 -3.13782487E+002 -3.12343643E+000 8.62129527E-005 13.34 <-- SCF + 21 -3.13782578E+002 -3.11202061E+000 4.58878263E-005 13.75 <-- SCF + 22 -3.13782667E+002 -3.10913446E+000 4.41814087E-005 14.16 <-- SCF + 23 -3.13782692E+002 -3.10798075E+000 1.26940800E-005 14.57 <-- SCF + 24 -3.13782696E+002 -3.10819895E+000 2.05304796E-006 14.97 <-- SCF + 25 -3.13782698E+002 -3.10816171E+000 1.08731461E-006 15.35 <-- SCF + 26 -3.13782699E+002 -3.10813089E+000 5.58456284E-008 15.74 <-- SCF + 27 -3.13782699E+002 -3.10813851E+000 1.92532596E-008 16.13 <-- SCF + 28 -3.13782699E+002 -3.10813973E+000 2.18193812E-009 16.53 <-- SCF + 29 -3.13782699E+002 -3.10814001E+000 -8.12450509E-010 16.93 <-- SCF +------------------------------------------------------------------------ <-- SCF + +Final energy, E = -313.7813095123 eV +Final free energy (E-TS) = -313.7826986001 eV +(energies not corrected for finite basis set) + +NB est. 0K energy (E-0.5TS) = -313.7820040562 eV + + +Writing analysis data to graphene.castep_bin + +Writing model to graphene.check + ++---------------- MEMORY AND SCRATCH DISK ESTIMATES PER PROCESS --------------+ +| Memory Disk | +| ----------------------------- | +| Approx. total storage required per process 58.3 MB 0.0 MB | +| | +| Requirements will fluctuate during execution and may exceed these estimates | ++-----------------------------------------------------------------------------+ + + ===================================================================== + + + + + Calculation of Spectral Properties + + + + + + Calculation re-parallelised over 48 processes. + + + Data distributed by G-vector(16-way), k-point(3-way), band(1-way) + + + Data distributed by G-vector(16-way), k-point(3-way) + + + + + ===================================================================== + + Pseudo atomic calculation performed for C 2s2 2p2 + + Converged in 24 iterations to a total energy of -147.8635 eV + + Starting k-point: 1 of 7 on this process |<-- SPEC + Starting k-point: 2 of 7 on this process |<-- SPEC + Starting k-point: 3 of 7 on this process |<-- SPEC + Starting k-point: 4 of 7 on this process |<-- SPEC + Starting k-point: 5 of 7 on this process |<-- SPEC + Starting k-point: 6 of 7 on this process |<-- SPEC + Starting k-point: 7 of 7 on this process |<-- SPEC + Total time to compute matrix elements 5.43 sec |<-- SPEC + + + Calculation re-parallelised over 48 processes. + + + Data distributed by G-vector(16-way), k-point(3-way) + + + ******************** Symmetrised Forces ******************** + * * + * Cartesian components (eV/A) * + * -------------------------------------------------------- * + * x y z * + * * + * C 1 0.00000 -0.00000 0.00000 * + * C 2 0.00000 0.00000 0.00000 * + * * + ************************************************************ + + Pseudo atomic calculation performed for C 2s2 2p2 + + Converged in 24 iterations to a total energy of -147.8635 eV + +Charge spilling parameter for spin component 1 = 1.23% + + Orbital Populations + Ion Atom Orbital Charge + ------------------------------------------- + C 1 S 1.053 + C 1 Px 0.992 + C 1 Py 0.955 + C 1 Pz 1.000 + C 2 S 1.053 + C 2 Px 0.992 + C 2 Py 0.955 + C 2 Pz 1.000 + ------------------------------------------- + Total: 8.000 + ------------------------------------------- + + Atomic Populations (Mulliken) + ----------------------------- +Species Ion s p d f Total Charge (e) +===================================================================== + C 1 1.05 2.95 0.00 0.00 4.00 0.00 + C 2 1.05 2.95 0.00 0.00 4.00 0.00 +===================================================================== + + Bond Population Length (A) +====================================================================== + C 1 -- C 2 3.00 1.42490 +====================================================================== + + +Writing analysis data to graphene.castep_bin + +Writing model to graphene.check + + A BibTeX formatted list of references used in this run has been written to + graphene.bib + +Initialisation time = 3.74 s +Calculation time = 22.13 s +Finalisation time = 1.72 s +Total time = 27.59 s +Peak Memory Use = 5009280 kB + +Overall parallel efficiency rating: Mediocre (52%) + +Data was distributed by:- +G-vector (16-way); efficiency rating: Mediocre (55%) +k-point (3-way); efficiency rating: Very good (83%) + +Parallel notes: +1) Calculation only took 25.9 s, so efficiency estimates may be inaccurate. diff --git a/optados/examples/Photoemission/graphene/1step/graphene.castep_bin b/optados/examples/Photoemission/graphene/1step/graphene.castep_bin new file mode 100755 index 00000000..8728c34e Binary files /dev/null and b/optados/examples/Photoemission/graphene/1step/graphene.castep_bin differ diff --git a/optados/examples/Photoemission/graphene/1step/graphene.cell b/optados/examples/Photoemission/graphene/1step/graphene.cell new file mode 100755 index 00000000..998cdf87 --- /dev/null +++ b/optados/examples/Photoemission/graphene/1step/graphene.cell @@ -0,0 +1,35 @@ +%BLOCK LATTICE_ABC +2.468 2.468 25 +90.000000 90.000000 120.000000 +%ENDBLOCK LATTICE_ABC + +%BLOCK POSITIONS_FRAC + C 1/3 2/3 0 + C 2/3 1/3 0 +%ENDBLOCK POSITIONS_FRAC + +symmetry_generate + +%BLOCK KPOINTS_LIST +0 0 0 1/21 +0.01666665 0.01666665 0 1/21 +0.0333333 0.0333333 0 1/21 +0.04999995 0.04999995 0 1/21 +0.0666666 0.0666666 0 1/21 +0.08333325 0.08333325 0 1/21 +0.0999999 0.0999999 0 1/21 +0.11666655 0.11666655 0 1/21 +0.1333332 0.1333332 0 1/21 +0.14999985 0.14999985 0 1/21 +0.1666665 0.1666665 0 1/21 +0.18333315 0.18333315 0 1/21 +0.1999998 0.1999998 0 1/21 +0.21666645 0.21666645 0 1/21 +0.2333331 0.2333331 0 1/21 +0.24999975 0.24999975 0 1/21 +0.2666664 0.2666664 0 1/21 +0.28333305 0.28333305 0 1/21 +0.2999997 0.2999997 0 1/21 +0.31666635 0.31666635 0 1/21 +0.333333 0.333333 0 1/21 +%ENDBLOCK KPOINTS_LIST diff --git a/optados/examples/Photoemission/graphene/1step/graphene.cst_esp b/optados/examples/Photoemission/graphene/1step/graphene.cst_esp new file mode 100755 index 00000000..0bbb0775 Binary files /dev/null and b/optados/examples/Photoemission/graphene/1step/graphene.cst_esp differ diff --git a/optados/examples/Photoemission/graphene/1step/graphene.fem_bin b/optados/examples/Photoemission/graphene/1step/graphene.fem_bin new file mode 100755 index 00000000..c5668f20 Binary files /dev/null and b/optados/examples/Photoemission/graphene/1step/graphene.fem_bin differ diff --git a/optados/examples/Photoemission/graphene/1step/graphene.odi b/optados/examples/Photoemission/graphene/1step/graphene.odi new file mode 100755 index 00000000..614d4db0 --- /dev/null +++ b/optados/examples/Photoemission/graphene/1step/graphene.odi @@ -0,0 +1,19 @@ +TASK : photoemission +work_function : 4.294 +surface_area : 5.27498 +slab_volume : 8.9675 +elec_field : 0 +imfp_const : 20.0 +JDOS_SPACING : 0.1 +JDOS_MAX_ENERGY : 50 +BROADENING : linear +OPTICS_GEOM : unpolar +optics_qdir : 1 0.000 0.0000 +photon_energy : 50 +linear_smearing : 0.026 +optics_intraband : true +photo_model : 1step +momentum : crystal +hybrid_linear : true +temp : 300 +write_photo_matrix = slab diff --git a/optados/examples/Photoemission/graphene/1step/graphene.odo b/optados/examples/Photoemission/graphene/1step/graphene.odo new file mode 100755 index 00000000..b0b96bbb --- /dev/null +++ b/optados/examples/Photoemission/graphene/1step/graphene.odo @@ -0,0 +1,233 @@ + OptaDOS: Execution started on 27 Aug 2021 at 17:09:23 + Parallelised over 1 thread(s) + + +===========================================================================+ + | | + | OOO PPPP TTTTT AA DDD OOO SSS | + | O O P P T A A D D O O S | + | O O PPPP T AAAA D D O O SS | + | O O P T A A D D O O S | + | OOO P T A A DDD OOO SSS | + | | + +---------------------------------------------------------------------------+ + | | + | Welcome to OptaDOS version 1.2 | + | | + | Andrew J. Morris, Rebecca Nicholls, Chris J. Pickard | + | and Jonathan R. Yates | + | | + | Copyright (c) 2010-2015 | + | | + | Please cite: | + | Andrew J. Morris, Rebecca Nicholls, Chris J. Pickard and Jonathan Yates | + | Comp. Phys. Comm. 185, 5, 1477 (2014) | + | | + | Additionally when using the linear broadening: | + | C.J. Pickard and M.C. Payne, Phys. Rev. B, 59, 7, 4685 (1999) | + | C.J. Pickard and M.C. Payne, Phys. Rev. B, 62, 7, 4383 (2000) | + | | + | Additionally when using the adaptive broadening: | + | J.Yates, X.Wang, D.Vanderbilt and I.Souza, Phys. Rev. B, 75, 195121 (2007)| + | | + | in all your publications arising from your use of OptaDOS | + | | + +===========================================================================+ + + +------------------------------ JOB CONTROL ---------------------------------+ + | Output Density of States : False | + | Output Partial Density of States : False | + | Output Projected Bandstructure : False | + | Output Joint Density of States : False | + | Output Optical Response : False | + | Output Core-level Spectra : False | + | Photoemission Calculation : True + | iprint level : 1 | + | Use CASTEP < 6.0 file format : False | + +-------------------------------- UNITS -------------------------------------+ + | Length Unit : Ang | + +--------------------------SPECTRAL PARAMETERS ------------------------------+ + | Linear Extrapolation : True | + | Smearing Width : 0.02600 | + | Finite Bin Correction : True | + | Hybrid Linear Correction : True + | Hybrid Linear Gradient Tolerance 0.01000000 | + | Shift energy scale so fermi_energy=0 : False | + | Fermi energy : -990.00000 | + | Compute the band energy : True | + | Compute the band gap : True | + +----------------------------------------------------------------------------+ + + + +----------------------------------------------------------------------------+ + | Species Sites Total Atoms | + +----------------------------------------------------------------------------+ + | C 1 to 2 2 | + +----------------------------------------------------------------------------+ + + Lattice Vectors (Ang) + a_1 1.234000 1.234000 0.000000 + a_2 -2.137350 2.137350 0.000000 + a_3 0.000000 0.000000 25.000000 + + Reciprocal-Space Vectors (Ang^-1) + b_1 2.545861 -1.469854 0.000000 + b_2 2.545861 1.469854 -0.000000 + b_3 -0.000000 0.000000 0.251327 + + Unit Cell Volume: 131.87452 (Ang^3) + + + +----------------------- Electronic Data ------------------------------------+ + | Number of Bands : 33 | + | Grid size : 60 x 60 x 1 | + | Number of K-points : 21 | + | Spin-Polarised Calculation : False | + | Number of electrons : 8.00 | + +----------------------------------------------------------------------------+ + +============================================================================+ + + Photoemission Calculation + + +============================================================================+ + | | + +--------------------------- Setting Fermi Energy --------------------------+ + +----------------------------- Fermi Energy Analysis ------------------------+ + | From Linear broadening | + | Spin Component : 1 occupation between 7.99413 and 8.00235 <- Occ | + | Fermi energy (Linear broadening) : -3.1103 eV <- EfL | + +----------------------------------------------------------------------------+ + | Fermi energy from DOS : -3.1103 eV <- EfD | + +----------------------------------------------------------------------------+ + + +------------------------------- Atomic Order ------------------------------+ + | Atom | Atom Order | Layer | Atomic Position (Angs) | + | c 1 1 0.0000000000000000 | + | c 2 1 0.0000000000000000 | + +----------------------------------------------------------------------------+ + | Max number of atoms: 2 Max number of layers: 1 | + +----------------------------------------------------------------------------+ + OptaDOS: Execution started on 27 Aug 2021 at 17:10:06 + Parallelised over 1 thread(s) + + +===========================================================================+ + | | + | OOO PPPP TTTTT AA DDD OOO SSS | + | O O P P T A A D D O O S | + | O O PPPP T AAAA D D O O SS | + | O O P T A A D D O O S | + | OOO P T A A DDD OOO SSS | + | | + +---------------------------------------------------------------------------+ + | | + | Welcome to OptaDOS version 1.2 | + | | + | Andrew J. Morris, Rebecca Nicholls, Chris J. Pickard | + | and Jonathan R. Yates | + | | + | Copyright (c) 2010-2015 | + | | + | Please cite: | + | Andrew J. Morris, Rebecca Nicholls, Chris J. Pickard and Jonathan Yates | + | Comp. Phys. Comm. 185, 5, 1477 (2014) | + | | + | Additionally when using the linear broadening: | + | C.J. Pickard and M.C. Payne, Phys. Rev. B, 59, 7, 4685 (1999) | + | C.J. Pickard and M.C. Payne, Phys. Rev. B, 62, 7, 4383 (2000) | + | | + | Additionally when using the adaptive broadening: | + | J.Yates, X.Wang, D.Vanderbilt and I.Souza, Phys. Rev. B, 75, 195121 (2007)| + | | + | in all your publications arising from your use of OptaDOS | + | | + +===========================================================================+ + + +------------------------------ JOB CONTROL ---------------------------------+ + | Output Density of States : False | + | Output Partial Density of States : False | + | Output Projected Bandstructure : False | + | Output Joint Density of States : False | + | Output Optical Response : False | + | Output Core-level Spectra : False | + | Photoemission Calculation : True + | iprint level : 1 | + | Use CASTEP < 6.0 file format : False | + +-------------------------------- UNITS -------------------------------------+ + | Length Unit : Ang | + +--------------------------SPECTRAL PARAMETERS ------------------------------+ + | Linear Extrapolation : True | + | Smearing Width : 0.02600 | + | Finite Bin Correction : True | + | Hybrid Linear Correction : True + | Hybrid Linear Gradient Tolerance 0.01000000 | + | Shift energy scale so fermi_energy=0 : False | + | Fermi energy : -990.00000 | + | Compute the band energy : True | + | Compute the band gap : True | + +----------------------------------------------------------------------------+ + + + +----------------------------------------------------------------------------+ + | Species Sites Total Atoms | + +----------------------------------------------------------------------------+ + | C 1 to 2 2 | + +----------------------------------------------------------------------------+ + + Lattice Vectors (Ang) + a_1 1.234000 1.234000 0.000000 + a_2 -2.137350 2.137350 0.000000 + a_3 0.000000 0.000000 25.000000 + + Reciprocal-Space Vectors (Ang^-1) + b_1 2.545861 -1.469854 0.000000 + b_2 2.545861 1.469854 -0.000000 + b_3 -0.000000 0.000000 0.251327 + + Unit Cell Volume: 131.87452 (Ang^3) + + + +----------------------- Electronic Data ------------------------------------+ + | Number of Bands : 33 | + | Grid size : 60 x 60 x 1 | + | Number of K-points : 21 | + | Spin-Polarised Calculation : False | + | Number of electrons : 8.00 | + +----------------------------------------------------------------------------+ + +============================================================================+ + + Photoemission Calculation + + +============================================================================+ + | | + +--------------------------- Setting Fermi Energy --------------------------+ + +----------------------------- Fermi Energy Analysis ------------------------+ + | From Linear broadening | + | Spin Component : 1 occupation between 7.99413 and 8.00235 <- Occ | + | Fermi energy (Linear broadening) : -3.1103 eV <- EfL | + +----------------------------------------------------------------------------+ + | Fermi energy from DOS : -3.1103 eV <- EfD | + +----------------------------------------------------------------------------+ + + +------------------------------- Atomic Order ------------------------------+ + | Atom | Atom Order | Layer | Atomic Position (Angs) | + | c 1 1 0.0000000000000000 | + | c 2 1 0.0000000000000000 | + +----------------------------------------------------------------------------+ + | Max number of atoms: 2 Max number of layers: 1 | + +----------------------------------------------------------------------------+ + +---------------------------- Photoemission ---------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2940 eV PhotonEnergy 50.0000 eV | + | Effective Work Function 4.2940 eV Electric field 0.0000V/A | + | Final state : Free electron state | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | c 1 1 4.9247180077172929E-002 | + | c 2 1 4.9247180077172922E-002 | + | Bulk 1.1057189153927098E-320 | + | Total quantum efficiency (electrons/photon): 9.8494360154345831E-002 | + | Weighted mean transverse energy (eV): 4.0717043915277857 | + +----------------------------------------------------------------------------+ + End of execution + | | + + Time to calculate Photoemission 5.986 (sec) + + +============================================================================+ + + + + OptaDOS: Execution complete on 27 Aug 2021 at 17:10:12 diff --git a/optados/examples/Photoemission/graphene/1step/graphene.ome_bin b/optados/examples/Photoemission/graphene/1step/graphene.ome_bin new file mode 100755 index 00000000..28365048 Binary files /dev/null and b/optados/examples/Photoemission/graphene/1step/graphene.ome_bin differ diff --git a/optados/examples/Photoemission/graphene/1step/graphene.param b/optados/examples/Photoemission/graphene/1step/graphene.param new file mode 100755 index 00000000..227e4aa4 --- /dev/null +++ b/optados/examples/Photoemission/graphene/1step/graphene.param @@ -0,0 +1,14 @@ +TASK : SPECTRAL +SPECTRAL_TASK : OPTICS +PDOS_CALCULATE_WEIGHTS : TRUE +xc_functional : PBEsol +opt_strategy : speed +smearing_width : 300 K +cut_off_energy : 600 eV +elec_energy_tol : 1e-8 eV +PERC_EXTRA_BANDS : 250 +MAX_SCF_CYCLES : 1000 +FIX_OCCUPANCY : FALSE +WRITE_FORMATTED_POTENTIAL : TRUE + + diff --git a/optados/examples/Photoemission/graphene/1step/graphene.pdos_bin b/optados/examples/Photoemission/graphene/1step/graphene.pdos_bin new file mode 100755 index 00000000..a5cd2b34 Binary files /dev/null and b/optados/examples/Photoemission/graphene/1step/graphene.pdos_bin differ diff --git a/optados/examples/Photoemission/graphene/1step/graphene.pot_fmt b/optados/examples/Photoemission/graphene/1step/graphene.pot_fmt new file mode 100755 index 00000000..9f0580f4 --- /dev/null +++ b/optados/examples/Photoemission/graphene/1step/graphene.pot_fmt @@ -0,0 +1,58331 @@ + BEGIN header + + Real Lattice(A) Lattice parameters(A) Cell Angles + 1.2340000 -2.1373507 0.0000000 a = 2.468000 alpha = 90.000000 + 1.2340000 2.1373507 0.0000000 b = 2.468000 beta = 90.000000 + 0.0000000 0.0000000 25.0000000 c = 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-0.192 | + | | + | Pseudopotential Definition | + | Beta l e Rc scheme norm | + | 1 0 -0.502 1.395 qc 0 | + | 2 0 0.250 1.395 qc 0 | + | 3 1 -0.192 1.395 qc 0 | + | 4 1 0.250 1.395 qc 0 | + | loc 2 0.000 1.395 pn 0 | + | | + | Augmentation charge Rinner = 0.983 | + | Partial core correction Rc = 0.983 | + ------------------------------------------------------------ + | "2|1.4|10|12|13|20:21(qc=7)" | + ------------------------------------------------------------ + | Author: Chris J. 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0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 diff --git a/optados/examples/Photoemission/graphene/3step/graphene-out.cell b/optados/examples/Photoemission/graphene/3step/graphene-out.cell new file mode 100755 index 00000000..ffa7b50b --- /dev/null +++ b/optados/examples/Photoemission/graphene/3step/graphene-out.cell @@ -0,0 +1,178 @@ +# CELL file written 10:46:26 (GMT+1.0) 8th August 2021 from run graphene + +%BLOCK lattice_cart + ANG + 1.23400000000000 -2.13735069653999 0.00000000000000 + 1.23400000000000 2.13735069653999 0.00000000000000 + 0.00000000000000 0.00000000000000 25.0000000000000 +%ENDBLOCK lattice_cart + +%BLOCK cell_constraints + 1 1 3 + 0 0 0 +%ENDBLOCK cell_constraints + +%BLOCK positions_frac + C 0.333333333333333 0.666666666666667 0.000000000000000 + C 0.666666666666667 0.333333333333333 0.000000000000000 +%ENDBLOCK positions_frac + +FIX_COM : true + +%BLOCK species_pot + C 2|1.4|10|12|13|20:21(qc=7) +%ENDBLOCK species_pot + +%BLOCK species_lcao_states + C 2 +%ENDBLOCK species_lcao_states + +SYMMETRY_TOL : 0.001000 + +%BLOCK symmetry_ops +# Symm. op. 1 E + 1.000000000000000 0.000000000000000 0.000000000000000 + 0.000000000000000 1.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 1.000000000000000 + 0.000000000000000 0.000000000000000 0.000000000000000 +# Symm. op. 2 I + -1.000000000000000 0.000000000000000 0.000000000000000 + 0.000000000000000 -1.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 -1.000000000000000 + 0.000000000000000 0.000000000000000 0.000000000000000 +# Symm. op. 3 6 + 0.500000000000000 0.866025403784439 0.000000000000000 + -0.866025403784439 0.500000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 1.000000000000000 + 0.000000000000000 0.000000000000000 0.000000000000000 +# Symm. op. 4 -6 + -0.500000000000000 -0.866025403784439 0.000000000000000 + 0.866025403784439 -0.500000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 -1.000000000000000 + 0.000000000000000 0.000000000000000 0.000000000000000 +# Symm. op. 5 3 + -0.500000000000000 0.866025403784439 0.000000000000000 + -0.866025403784439 -0.500000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 1.000000000000000 + 0.000000000000000 0.000000000000000 0.000000000000000 +# Symm. op. 6 -3 + 0.500000000000000 -0.866025403784439 0.000000000000000 + 0.866025403784439 0.500000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 -1.000000000000000 + 0.000000000000000 0.000000000000000 0.000000000000000 +# Symm. op. 7 2 + -1.000000000000000 0.000000000000000 0.000000000000000 + 0.000000000000000 -1.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 1.000000000000000 + 0.000000000000000 0.000000000000000 0.000000000000000 +# Symm. op. 8 m + 1.000000000000000 0.000000000000000 0.000000000000000 + 0.000000000000000 1.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 -1.000000000000000 + 0.000000000000000 0.000000000000000 0.000000000000000 +# Symm. op. 9 3 + -0.500000000000000 -0.866025403784439 0.000000000000000 + 0.866025403784439 -0.500000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 1.000000000000000 + 0.000000000000000 0.000000000000000 0.000000000000000 +# Symm. op. 10 -3 + 0.500000000000000 0.866025403784439 0.000000000000000 + -0.866025403784439 0.500000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 -1.000000000000000 + 0.000000000000000 0.000000000000000 0.000000000000000 +# Symm. op. 11 6 + 0.500000000000000 -0.866025403784439 0.000000000000000 + 0.866025403784439 0.500000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 1.000000000000000 + 0.000000000000000 0.000000000000000 0.000000000000000 +# Symm. op. 12 -6 + -0.500000000000000 0.866025403784439 0.000000000000000 + -0.866025403784439 -0.500000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 -1.000000000000000 + 0.000000000000000 0.000000000000000 0.000000000000000 +# Symm. op. 13 2 + -1.000000000000000 0.000000000000000 0.000000000000000 + 0.000000000000000 1.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 -1.000000000000000 + 0.000000000000000 0.000000000000000 0.000000000000000 +# Symm. op. 14 m + 1.000000000000000 0.000000000000000 0.000000000000000 + 0.000000000000000 -1.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 1.000000000000000 + 0.000000000000000 0.000000000000000 0.000000000000000 +# Symm. op. 15 2 + -0.500000000000000 0.866025403784439 0.000000000000000 + 0.866025403784439 0.500000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 -1.000000000000000 + 0.000000000000000 0.000000000000000 0.000000000000000 +# Symm. op. 16 m + 0.500000000000000 -0.866025403784439 0.000000000000000 + -0.866025403784439 -0.500000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 1.000000000000000 + 0.000000000000000 0.000000000000000 0.000000000000000 +# Symm. op. 17 2 + 0.500000000000000 0.866025403784439 0.000000000000000 + 0.866025403784439 -0.500000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 -1.000000000000000 + 0.000000000000000 0.000000000000000 0.000000000000000 +# Symm. op. 18 m + -0.500000000000000 -0.866025403784439 0.000000000000000 + -0.866025403784439 0.500000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 1.000000000000000 + 0.000000000000000 0.000000000000000 0.000000000000000 +# Symm. op. 19 2 + 1.000000000000000 0.000000000000000 0.000000000000000 + 0.000000000000000 -1.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 -1.000000000000000 + 0.000000000000000 0.000000000000000 0.000000000000000 +# Symm. op. 20 m + -1.000000000000000 0.000000000000000 0.000000000000000 + 0.000000000000000 1.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 1.000000000000000 + 0.000000000000000 0.000000000000000 0.000000000000000 +# Symm. op. 21 2 + 0.500000000000000 -0.866025403784439 0.000000000000000 + -0.866025403784439 -0.500000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 -1.000000000000000 + 0.000000000000000 0.000000000000000 0.000000000000000 +# Symm. op. 22 m + -0.500000000000000 0.866025403784439 0.000000000000000 + 0.866025403784439 0.500000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 1.000000000000000 + 0.000000000000000 0.000000000000000 0.000000000000000 +# Symm. op. 23 2 + -0.500000000000000 -0.866025403784439 0.000000000000000 + -0.866025403784439 0.500000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 -1.000000000000000 + 0.000000000000000 0.000000000000000 0.000000000000000 +# Symm. op. 24 m + 0.500000000000000 0.866025403784439 0.000000000000000 + 0.866025403784439 -0.500000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 1.000000000000000 + 0.000000000000000 0.000000000000000 0.000000000000000 +%ENDBLOCK symmetry_ops + +%BLOCK kpoint_list + 0.000000000000000 0.000000000000000 0.000000000000000 0.047619047619048 + 0.016666650000000 0.016666650000000 0.000000000000000 0.047619047619048 + 0.033333300000000 0.033333300000000 0.000000000000000 0.047619047619048 + 0.049999950000000 0.049999950000000 0.000000000000000 0.047619047619048 + 0.066666600000000 0.066666600000000 0.000000000000000 0.047619047619048 + 0.083333250000000 0.083333250000000 0.000000000000000 0.047619047619048 + 0.099999900000000 0.099999900000000 0.000000000000000 0.047619047619048 + 0.116666550000000 0.116666550000000 0.000000000000000 0.047619047619048 + 0.133333200000000 0.133333200000000 0.000000000000000 0.047619047619048 + 0.149999850000000 0.149999850000000 0.000000000000000 0.047619047619048 + 0.166666500000000 0.166666500000000 0.000000000000000 0.047619047619048 + 0.183333150000000 0.183333150000000 0.000000000000000 0.047619047619048 + 0.199999800000000 0.199999800000000 0.000000000000000 0.047619047619048 + 0.216666450000000 0.216666450000000 0.000000000000000 0.047619047619048 + 0.233333100000000 0.233333100000000 0.000000000000000 0.047619047619048 + 0.249999750000000 0.249999750000000 0.000000000000000 0.047619047619048 + 0.266666400000000 0.266666400000000 0.000000000000000 0.047619047619048 + 0.283333050000000 0.283333050000000 0.000000000000000 0.047619047619048 + 0.299999700000000 0.299999700000000 0.000000000000000 0.047619047619048 + 0.316666350000000 0.316666350000000 0.000000000000000 0.047619047619048 + 0.333333000000000 0.333333000000000 0.000000000000000 0.047619047619048 +%ENDBLOCK kpoint_list + diff --git a/optados/examples/Photoemission/graphene/3step/graphene.bands b/optados/examples/Photoemission/graphene/3step/graphene.bands new file mode 100755 index 00000000..b32dd94b --- /dev/null +++ b/optados/examples/Photoemission/graphene/3step/graphene.bands @@ -0,0 +1,3306 @@ +Number of k-points 21 +Number of spin components 1 +Number of electrons 8.000 +Number of eigenvalues 155 +Fermi energy (in atomic units) -0.114222 +Unit cell vectors + 2.331922 -4.039007 0.000000 + 2.331922 4.039007 0.000000 + 0.000000 0.000000 47.243153 +K-point 1 0.00000000 0.00000000 0.00000000 0.04761905 +Spin component 1 + -0.82970032 + -0.39534912 + -0.22289415 + -0.22289353 + 0.01159288 + 0.04051967 + 0.04769707 + 0.06770088 + 0.07792655 + 0.11589701 + 0.12990921 + 0.18394530 + 0.18977592 + 0.18977648 + 0.20145980 + 0.27053837 + 0.29275740 + 0.30604840 + 0.34718685 + 0.37559656 + 0.40331389 + 0.49866587 + 0.53252890 + 0.63869849 + 0.67998413 + 0.69475255 + 0.79299810 + 0.84535275 + 0.91966395 + 0.91966400 + 0.95055869 + 1.02841558 + 1.04044009 + 1.04044018 + 1.07385747 + 1.18142668 + 1.18142766 + 1.19964067 + 1.19964122 + 1.20140636 + 1.22218907 + 1.22819928 + 1.23027745 + 1.24175121 + 1.25481933 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2.04325686 + 2.06148930 + 2.06150221 + 2.10036507 + 2.10469621 + 2.11636737 + 2.11636903 + 2.12608668 + 2.12609177 + 2.14114876 + 2.14443762 + 2.18401153 + 2.18401528 + 2.23179907 + 2.23181237 + 2.27822347 + 2.28586059 + 2.30374961 + 2.30375112 + 2.30785028 + 2.30785993 + 2.35321525 + 2.35323121 + 2.35911495 diff --git a/optados/examples/Photoemission/graphene/3step/graphene.bib b/optados/examples/Photoemission/graphene/3step/graphene.bib new file mode 100755 index 00000000..662755a8 --- /dev/null +++ b/optados/examples/Photoemission/graphene/3step/graphene.bib @@ -0,0 +1,40 @@ +@article{DFT-HK, + Author = {Hohenberg, P. and Kohn, W.}, + Title = {Inhomogeneous electron gas}, + Journal = {Phys. Rev.}, + Year = {1964}, + Volume = {136}, + Pages = {B864-B871}, + Abstract = {The original DFT paper with Hohenberg-Kohn theorem} +} + +@article{DFT-KS, + Author = {Kohn, W. and Sham, L. J.}, + Title = {Self-consistent equations including exchange and correlation effects}, + Journal = {Phys. Rev.}, + Year = {1965}, + Volume = {140}, + Pages = {A1133-A1138}, + Abstract = {The Kohn-Sham equations} +} + +@article{RMP-Payne, + Author = {Payne, M. C. and Teter, M. P. and Allan, D. C. and Arias, T.A. and Joannopoulos, J. D.}, + Title = {Iterative minimization techniques for ab initio total-energy calculations - molecular-dynamics and conjugate gradients}, + Journal = {Rev. Mod. Phys.}, + Year = {1992}, + Volume = {64}, + Pages = {1045-1097}, + Abstract = {Classic plane-wave DFT review paper} +} + +@article{CASTEP, + Author = {Clark, S. J. and Segall, M. D. and Pickard, C. J. and Hasnip, P. J. and Probert, M. J. and Refson, K. and Payne, M.C.}, + Title = {First principles methods using {CASTEP}}, + Journal = {Z. Kristall.}, + Year = {2005}, + Volume = {220}, + Pages = {567-570}, + Abstract = {The standard CASTEP reference from v3.2 onwards} +} + diff --git a/optados/examples/Photoemission/graphene/3step/graphene.castep b/optados/examples/Photoemission/graphene/3step/graphene.castep new file mode 100755 index 00000000..cf146467 --- /dev/null +++ b/optados/examples/Photoemission/graphene/3step/graphene.castep @@ -0,0 +1,452 @@ + +-------------------------------------------------+ + | | + | CCC AA SSS TTTTT EEEEE PPPP | + | C A A S T E P P | + | C AAAA SS T EEE PPPP | + | C A A S T E P | + | CCC A A SSS T EEEEE P | + | | + +-------------------------------------------------+ + | | + | Welcome to Academic Release CASTEP version 18.1 | + | Ab Initio Total Energy Program | + | | + | Authors: | + | M. Segall, M. Probert, C. Pickard, P. Hasnip, | + | S. Clark, K. Refson, J. R. Yates, M. Payne | + | | + | Contributors: | + | P. Lindan, P. Haynes, J. White, V. Milman, | + | N. Govind, M. Gibson, P. Tulip, V. Cocula, | + | B. Montanari, D. Quigley, M. Glover, | + | L. Bernasconi, A. Perlov, M. Plummer, | + | E. McNellis, J. Meyer, J. Gale, D. Jochym | + | J. Aarons, B. Walker, R. Gillen, D. Jones | + | T. Green, I. J. Bush, C. J. Armstrong, | + | E. J. Higgins, E. L. Brown, M. S. McFly, | + | J. Wilkins, B-C. Shih, P. J. P. Byrne | + | | + | Copyright (c) 2000 - 2017 | + | | + | Distributed under the terms of an | + | Agreement between the United Kingdom | + | Car-Parrinello (UKCP) Consortium, | + | Daresbury Laboratory and Accelrys, Inc. | + | | + | Please cite | + | | + | "First principles methods using CASTEP" | + | | + | Zeitschrift fuer Kristallographie | + | 220(5-6) pp. 567-570 (2005) | + | | + | S. J. Clark, M. D. Segall, C. J. Pickard, | + | P. J. Hasnip, M. J. Probert, K. Refson, | + | M. C. Payne | + | | + | in all publications arising from | + | your use of CASTEP | + | | + +-------------------------------------------------+ + + + Compiled for linux_x86_64_gfortran4.8 on Sat, 07 Mar 2020 11:04:05 +0000 + from code version baee3ec33e17+ Mon, 11 Dec 2017 11:05:17 +0000 + Compiler: GNU Fortran 4.8.5; Optimisation: fast + FFT Lib : default + Fundamental constants values: CODATA 2014 + + Run started: Sun, 08 Aug 2021 10:44:22 +0100 + + Atomic calculation performed for C: 1s2 2s2 2p2 + + Converged in 55 iterations to an ae energy of -1022.967 eV + + ============================================================ + | Pseudopotential Report - Date of generation 8-08-2021 | + ------------------------------------------------------------ + | Element: C Ionic charge: 4.00 Level of theory: PBESOL | + | Atomic Solver: Koelling-Harmon | + | | + | Reference Electronic Structure | + | Orbital Occupation Energy | + | 2s 2.000 -0.502 | + | 2p 2.000 -0.192 | + | | + | Pseudopotential Definition | + | Beta l e Rc scheme norm | + | 1 0 -0.502 1.395 qc 0 | + | 2 0 0.250 1.395 qc 0 | + | 3 1 -0.192 1.395 qc 0 | + | 4 1 0.250 1.395 qc 0 | + | loc 2 0.000 1.395 pn 0 | + | | + | Augmentation charge Rinner = 0.983 | + | Partial core correction Rc = 0.983 | + ------------------------------------------------------------ + | "2|1.4|10|12|13|20:21(qc=7)" | + ------------------------------------------------------------ + | Author: Chris J. Pickard, Cambridge University | + ============================================================ + + Pseudo atomic calculation performed for C 2s2 2p2 + + Converged in 24 iterations to a total energy of -147.8635 eV + + Calculation parallelised over 48 processes. + Data is distributed by G-vector(16-way) and k-point(3-way) + + ************************************ Title ************************************ + + + ***************************** General Parameters ****************************** + + output verbosity : normal (1) + write checkpoint data to : graphene.check + type of calculation : Electronic Spectroscopy + stress calculation : off + density difference calculation : off + electron localisation func (ELF) calculation : off + Hirshfeld analysis : off + unlimited duration calculation + timing information : on + memory usage estimate : on + write extra output files : on + write final potential to formatted file : on + write final density to formatted file : off + write BibTeX reference list : on + write OTFG pseudopotential files : on + write electrostatic potential file : on + write bands file : on + checkpoint writing : both castep_bin and check files + + output length unit : A + output mass unit : amu + output time unit : ps + output charge unit : e + output spin unit : hbar/2 + output energy unit : eV + output force unit : eV/A + output velocity unit : A/ps + output pressure unit : GPa + output inv_length unit : 1/A + output frequency unit : cm-1 + output force constant unit : eV/A**2 + output volume unit : A**3 + output IR intensity unit : (D/A)**2/amu + output dipole unit : D + output efield unit : eV/A/e + output entropy unit : J/mol/K + + wavefunctions paging : none + random number generator seed : randomised (104422915) + data distribution : optimal for this architecture + optimization strategy : maximize speed(+++) + + *********************** Exchange-Correlation Parameters *********************** + + using functional : PBE for solids (2008) + relativistic treatment : Koelling-Harmon + DFT+D: Semi-empirical dispersion correction : off + + ************************* Pseudopotential Parameters ************************** + + pseudopotential representation : reciprocal space + representation : reciprocal space + spin-orbit coupling : off + + **************************** Basis Set Parameters ***************************** + + plane wave basis set cut-off : 600.0000 eV + size of standard grid : 1.7500 + size of fine gmax : 21.9610 1/A + finite basis set correction : none + + **************************** Electronic Parameters **************************** + + number of electrons : 8.000 + net charge of system : 0.000 + treating system as non-spin-polarized + number of bands : 104 + + ********************* Electronic Minimization Parameters ********************** + + Method: Treating system as metallic with density mixing treatment of electrons, + and number of SD steps : 1 + and number of CG steps : 4 + + total energy / atom convergence tol. : 0.1000E-07 eV + eigen-energy convergence tolerance : 0.1923E-09 eV + max force / atom convergence tol. : ignored + convergence tolerance window : 3 cycles + max. number of SCF cycles : 1000 + number of fixed-spin iterations : 10 + smearing scheme : Gaussian + smearing width : 0.2585E-01 eV + Fermi energy convergence tolerance : 0.2721E-13 eV + periodic dipole correction : NONE + + ************************** Density Mixing Parameters ************************** + + density-mixing scheme : Broyden + max. length of mixing history : 20 + charge density mixing amplitude : 0.8000 + cut-off energy for mixing : 600.0 eV + + *********************** Population Analysis Parameters ************************ + + Population analysis with cutoff : 3.000 A + Population analysis output : summary and pdos components + Partial DOS weights calculated + + ********************* Electronic Spectroscopy Parameters ********************** + + electronic spectroscopy with theory level : DFT + spectroscopy calculation : optics + max. number of iterations : 60 + max. steps per iteration : 5 + number of bands / k-point : 155 + band convergence tolerance : 0.1000E-05 eV + write orbitals file : off + + ******************************************************************************* + + + ------------------------------- + Unit Cell + ------------------------------- + Real Lattice(A) Reciprocal Lattice(1/A) + 1.2340000 -2.1373507 0.0000000 2.545861146 -1.469853618 0.000000000 + 1.2340000 2.1373507 0.0000000 2.545861146 1.469853618 0.000000000 + 0.0000000 0.0000000 25.0000000 0.000000000 0.000000000 0.251327412 + + Lattice parameters(A) Cell Angles + a = 2.468000 alpha = 90.000000 + b = 2.468000 beta = 90.000000 + c = 25.000000 gamma = 120.000000 + + Current cell volume = 131.874538 A**3 + density = 0.182153 AMU/A**3 + = 0.302473 g/cm^3 + + ------------------------------- + Cell Contents + ------------------------------- + Total number of ions in cell = 2 + Total number of species in cell = 1 + Max number of any one species = 2 + + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + x Element Atom Fractional coordinates of atoms x + x Number u v w x + x----------------------------------------------------------x + x C 1 0.333333 0.666667 0.000000 x + x C 2 0.666667 0.333333 0.000000 x + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + + + No user defined ionic velocities + + ------------------------------- + Details of Species + ------------------------------- + + Mass of species in AMU + C 12.0107000 + + Electric Quadrupole Moment (Barn) + C 0.0332700 Isotope 11 + + Files used for pseudopotentials: + C 2|1.4|10|12|13|20:21(qc=7) + + ------------------------------- + k-Points For BZ Sampling + ------------------------------- + Number of kpoints used = 21 + + ------------------------------- + Symmetry and Constraints + ------------------------------- + + Maximum deviation from symmetry = 0.237294E-15 ANG + + Number of symmetry operations = 24 + Number of ionic constraints = 3 + Point group of crystal = 27: D6h, 6/mmm, 6/m 2/m 2/m + Space group of crystal = 191: P6/mmm, -P 6 2 + + Set iprint > 1 for details on symmetry rotations/translations + + Centre of mass is constrained + Set iprint > 1 for details of linear ionic constraints + + Number of cell constraints= 4 + Cell constraints are: 1 1 3 0 0 0 + + External pressure/stress (GPa) + 0.00000 0.00000 0.00000 + 0.00000 0.00000 + 0.00000 + ++---------------- MEMORY AND SCRATCH DISK ESTIMATES PER PROCESS --------------+ +| Memory Disk | +| Baseline code, static data and system overhead 4739.0 MB 0.0 MB | +| BLAS internal memory storage 0.0 MB 0.0 MB | +| Model and support data 49.2 MB 0.0 MB | +| Electronic energy minimisation requirements 10.1 MB 0.0 MB | +| Force calculation requirements 0.6 MB 0.0 MB | +| ----------------------------- | +| Approx. total storage required per process 4798.4 MB 0.0 MB | +| | +| Requirements will fluctuate during execution and may exceed these estimates | ++-----------------------------------------------------------------------------+ +Calculating total energy with cut-off of 600.000 eV. +------------------------------------------------------------------------ <-- SCF +SCF loop Energy Fermi Energy gain Timer <-- SCF + energy per atom (sec) <-- SCF +------------------------------------------------------------------------ <-- SCF +Initial -8.59554165E+001 0.00000000E+000 4.98 <-- SCF + 1 -2.83912892E+002 -5.55998342E-001 9.89787378E+001 8.21 <-- SCF + 2 -3.14866454E+002 -6.59833830E+000 1.54767808E+001 10.69 <-- SCF + 3 -3.15173223E+002 -6.66240575E+000 1.53384852E-001 13.15 <-- SCF + 4 -3.13858300E+002 -5.13134215E+000 -6.57461525E-001 16.11 <-- SCF + 5 -3.13800695E+002 -4.64979090E+000 -2.88028611E-002 19.18 <-- SCF + 6 -3.13792214E+002 -4.42275805E+000 -4.24035678E-003 22.24 <-- SCF + 7 -3.13785755E+002 -4.15051832E+000 -3.22936057E-003 25.29 <-- SCF + 8 -3.13784086E+002 -3.97048739E+000 -8.34594629E-004 28.38 <-- SCF + 9 -3.13781771E+002 -3.79760310E+000 -1.15763496E-003 31.35 <-- SCF + 10 -3.13781307E+002 -3.67444353E+000 -2.31708789E-004 34.33 <-- SCF + 11 -3.13781808E+002 -3.57817432E+000 2.50514272E-004 37.28 <-- SCF + 12 -3.13782248E+002 -3.48908184E+000 2.19620601E-004 40.23 <-- SCF + 13 -3.13782416E+002 -3.43416982E+000 8.43475865E-005 43.26 <-- SCF + 14 -3.13782406E+002 -3.35777794E+000 -5.08429078E-006 46.12 <-- SCF + 15 -3.13782406E+002 -3.33267786E+000 1.76218355E-007 49.07 <-- SCF + 16 -3.13782186E+002 -3.24629147E+000 -1.10136665E-004 51.91 <-- SCF + 17 -3.13782186E+002 -3.24761701E+000 6.09819561E-008 54.68 <-- SCF + 18 -3.13782062E+002 -3.17245439E+000 -6.20549711E-005 57.46 <-- SCF + 19 -3.13782276E+002 -3.14367828E+000 1.06941975E-004 60.31 <-- SCF + 20 -3.13782499E+002 -3.11868979E+000 1.11662021E-004 63.11 <-- SCF + 21 -3.13782597E+002 -3.11287529E+000 4.90029346E-005 66.06 <-- SCF + 22 -3.13782677E+002 -3.11016940E+000 3.95789392E-005 68.84 <-- SCF + 23 -3.13782693E+002 -3.10752758E+000 8.14764968E-006 71.70 <-- SCF + 24 -3.13782696E+002 -3.10808346E+000 1.53113535E-006 74.50 <-- SCF + 25 -3.13782698E+002 -3.10817065E+000 9.46402006E-007 77.45 <-- SCF + 26 -3.13782699E+002 -3.10813893E+000 4.03618336E-007 80.28 <-- SCF + 27 -3.13782699E+002 -3.10814158E+000 1.54069773E-008 83.29 <-- SCF + 28 -3.13782699E+002 -3.10814035E+000 1.00889261E-009 86.18 <-- SCF + 29 -3.13782699E+002 -3.10813978E+000 -7.10362487E-010 89.13 <-- SCF +------------------------------------------------------------------------ <-- SCF + +Final energy, E = -313.7813095123 eV +Final free energy (E-TS) = -313.7826986001 eV +(energies not corrected for finite basis set) + +NB est. 0K energy (E-0.5TS) = -313.7820040562 eV + + +Writing analysis data to graphene.castep_bin + +Writing model to graphene.check + ++---------------- MEMORY AND SCRATCH DISK ESTIMATES PER PROCESS --------------+ +| Memory Disk | +| ----------------------------- | +| Approx. total storage required per process 68.2 MB 0.0 MB | +| | +| Requirements will fluctuate during execution and may exceed these estimates | ++-----------------------------------------------------------------------------+ + + ===================================================================== + + + + + Calculation of Spectral Properties + + + + + + Calculation re-parallelised over 48 processes. + + + Data distributed by G-vector(16-way), k-point(3-way), band(1-way) + + + Data distributed by G-vector(16-way), k-point(3-way) + + + + + ===================================================================== + + Pseudo atomic calculation performed for C 2s2 2p2 + + Converged in 24 iterations to a total energy of -147.8635 eV + + Starting k-point: 1 of 7 on this process |<-- SPEC + Starting k-point: 2 of 7 on this process |<-- SPEC + Starting k-point: 3 of 7 on this process |<-- SPEC + Starting k-point: 4 of 7 on this process |<-- SPEC + Starting k-point: 5 of 7 on this process |<-- SPEC + Starting k-point: 6 of 7 on this process |<-- SPEC + Starting k-point: 7 of 7 on this process |<-- SPEC + Total time to compute matrix elements 26.63 sec |<-- SPEC + + + Calculation re-parallelised over 48 processes. + + + Data distributed by G-vector(16-way), k-point(3-way) + + + ******************** Symmetrised Forces ******************** + * * + * Cartesian components (eV/A) * + * -------------------------------------------------------- * + * x y z * + * * + * C 1 0.00000 0.00000 0.00000 * + * C 2 -0.00000 0.00000 0.00000 * + * * + ************************************************************ + + Pseudo atomic calculation performed for C 2s2 2p2 + + Converged in 24 iterations to a total energy of -147.8635 eV + +Charge spilling parameter for spin component 1 = 1.23% + + Orbital Populations + Ion Atom Orbital Charge + ------------------------------------------- + C 1 S 1.053 + C 1 Px 0.992 + C 1 Py 0.955 + C 1 Pz 1.000 + C 2 S 1.053 + C 2 Px 0.992 + C 2 Py 0.955 + C 2 Pz 1.000 + ------------------------------------------- + Total: 8.000 + ------------------------------------------- + + Atomic Populations (Mulliken) + ----------------------------- +Species Ion s p d f Total Charge (e) +===================================================================== + C 1 1.05 2.95 0.00 0.00 4.00 0.00 + C 2 1.05 2.95 0.00 0.00 4.00 0.00 +===================================================================== + + Bond Population Length (A) +====================================================================== + C 1 -- C 2 3.00 1.42490 +====================================================================== + + +Writing analysis data to graphene.castep_bin + +Writing model to graphene.check + + A BibTeX formatted list of references used in this run has been written to + graphene.bib + +Initialisation time = 3.86 s +Calculation time = 121.00 s +Finalisation time = 6.45 s +Total time = 131.31 s +Peak Memory Use = 5018536 kB + +Overall parallel efficiency rating: Satisfactory (62%) + +Data was distributed by:- +G-vector (16-way); efficiency rating: Satisfactory (66%) +k-point (3-way); efficiency rating: Excellent (94%) + +Parallel notes: +1) Calculation only took 124.9 s, so efficiency estimates may be inaccurate. diff --git a/optados/examples/Photoemission/graphene/3step/graphene.castep_bin b/optados/examples/Photoemission/graphene/3step/graphene.castep_bin new file mode 100755 index 00000000..f55522bf Binary files /dev/null and b/optados/examples/Photoemission/graphene/3step/graphene.castep_bin differ diff --git a/optados/examples/Photoemission/graphene/3step/graphene.cell b/optados/examples/Photoemission/graphene/3step/graphene.cell new file mode 100755 index 00000000..998cdf87 --- /dev/null +++ b/optados/examples/Photoemission/graphene/3step/graphene.cell @@ -0,0 +1,35 @@ +%BLOCK LATTICE_ABC +2.468 2.468 25 +90.000000 90.000000 120.000000 +%ENDBLOCK LATTICE_ABC + +%BLOCK POSITIONS_FRAC + C 1/3 2/3 0 + C 2/3 1/3 0 +%ENDBLOCK POSITIONS_FRAC + +symmetry_generate + +%BLOCK KPOINTS_LIST +0 0 0 1/21 +0.01666665 0.01666665 0 1/21 +0.0333333 0.0333333 0 1/21 +0.04999995 0.04999995 0 1/21 +0.0666666 0.0666666 0 1/21 +0.08333325 0.08333325 0 1/21 +0.0999999 0.0999999 0 1/21 +0.11666655 0.11666655 0 1/21 +0.1333332 0.1333332 0 1/21 +0.14999985 0.14999985 0 1/21 +0.1666665 0.1666665 0 1/21 +0.18333315 0.18333315 0 1/21 +0.1999998 0.1999998 0 1/21 +0.21666645 0.21666645 0 1/21 +0.2333331 0.2333331 0 1/21 +0.24999975 0.24999975 0 1/21 +0.2666664 0.2666664 0 1/21 +0.28333305 0.28333305 0 1/21 +0.2999997 0.2999997 0 1/21 +0.31666635 0.31666635 0 1/21 +0.333333 0.333333 0 1/21 +%ENDBLOCK KPOINTS_LIST diff --git a/optados/examples/Photoemission/graphene/3step/graphene.cst_esp b/optados/examples/Photoemission/graphene/3step/graphene.cst_esp new file mode 100755 index 00000000..5bae3ab3 Binary files /dev/null and b/optados/examples/Photoemission/graphene/3step/graphene.cst_esp differ diff --git a/optados/examples/Photoemission/graphene/3step/graphene.odi b/optados/examples/Photoemission/graphene/3step/graphene.odi new file mode 100755 index 00000000..7c28057c --- /dev/null +++ b/optados/examples/Photoemission/graphene/3step/graphene.odi @@ -0,0 +1,19 @@ +TASK : photoemission +work_function : 4.294 +surface_area : 5.27498 +slab_volume : 8.9675 +elec_field : 0 +imfp_const : 20.0 +JDOS_SPACING : 0.1 +JDOS_MAX_ENERGY : 50 +BROADENING : linear +OPTICS_GEOM : unpolar +optics_qdir : 1 0.000 0.0000 +photon_energy : 50 +linear_smearing : 0.026 +optics_intraband : true +photo_model : 3step +momentum : crystal +hybrid_linear : true +temp : 300 +write_photo_matrix = slab diff --git a/optados/examples/Photoemission/graphene/3step/graphene.odo b/optados/examples/Photoemission/graphene/3step/graphene.odo new file mode 100755 index 00000000..9982df6f --- /dev/null +++ b/optados/examples/Photoemission/graphene/3step/graphene.odo @@ -0,0 +1,127 @@ + OptaDOS: Execution started on 27 Aug 2021 at 17:08:17 + Parallelised over 1 thread(s) + + +===========================================================================+ + | | + | OOO PPPP TTTTT AA DDD OOO SSS | + | O O P P T A A D D O O S | + | O O PPPP T AAAA D D O O SS | + | O O P T A A D D O O S | + | OOO P T A A DDD OOO SSS | + | | + +---------------------------------------------------------------------------+ + | | + | Welcome to OptaDOS version 1.2 | + | | + | Andrew J. Morris, Rebecca Nicholls, Chris J. Pickard | + | and Jonathan R. Yates | + | | + | Copyright (c) 2010-2015 | + | | + | Please cite: | + | Andrew J. Morris, Rebecca Nicholls, Chris J. Pickard and Jonathan Yates | + | Comp. Phys. Comm. 185, 5, 1477 (2014) | + | | + | Additionally when using the linear broadening: | + | C.J. Pickard and M.C. Payne, Phys. Rev. B, 59, 7, 4685 (1999) | + | C.J. Pickard and M.C. Payne, Phys. Rev. B, 62, 7, 4383 (2000) | + | | + | Additionally when using the adaptive broadening: | + | J.Yates, X.Wang, D.Vanderbilt and I.Souza, Phys. Rev. B, 75, 195121 (2007)| + | | + | in all your publications arising from your use of OptaDOS | + | | + +===========================================================================+ + + +------------------------------ JOB CONTROL ---------------------------------+ + | Output Density of States : False | + | Output Partial Density of States : False | + | Output Projected Bandstructure : False | + | Output Joint Density of States : False | + | Output Optical Response : False | + | Output Core-level Spectra : False | + | Photoemission Calculation : True + | iprint level : 1 | + | Use CASTEP < 6.0 file format : False | + +-------------------------------- UNITS -------------------------------------+ + | Length Unit : Ang | + +--------------------------SPECTRAL PARAMETERS ------------------------------+ + | Linear Extrapolation : True | + | Smearing Width : 0.02600 | + | Finite Bin Correction : True | + | Hybrid Linear Correction : True + | Hybrid Linear Gradient Tolerance 0.01000000 | + | Shift energy scale so fermi_energy=0 : False | + | Fermi energy : -990.00000 | + | Compute the band energy : True | + | Compute the band gap : True | + +----------------------------------------------------------------------------+ + + + +----------------------------------------------------------------------------+ + | Species Sites Total Atoms | + +----------------------------------------------------------------------------+ + | C 1 to 2 2 | + +----------------------------------------------------------------------------+ + + Lattice Vectors (Ang) + a_1 1.234000 1.234000 0.000000 + a_2 -2.137350 2.137350 0.000000 + a_3 0.000000 0.000000 25.000000 + + Reciprocal-Space Vectors (Ang^-1) + b_1 2.545861 -1.469854 0.000000 + b_2 2.545861 1.469854 -0.000000 + b_3 -0.000000 0.000000 0.251327 + + Unit Cell Volume: 131.87452 (Ang^3) + + + +----------------------- Electronic Data ------------------------------------+ + | Number of Bands : 155 | + | Grid size : 60 x 60 x 1 | + | Number of K-points : 21 | + | Spin-Polarised Calculation : False | + | Number of electrons : 8.00 | + +----------------------------------------------------------------------------+ + +============================================================================+ + + Photoemission Calculation + + +============================================================================+ + | | + +--------------------------- Setting Fermi Energy --------------------------+ + +----------------------------- Fermi Energy Analysis ------------------------+ + | From Linear broadening | + | Spin Component : 1 occupation between 7.99352 and 8.00172 <- Occ | + | Fermi energy (Linear broadening) : -3.1110 eV <- EfL | + +----------------------------------------------------------------------------+ + | Fermi energy from DOS : -3.1110 eV <- EfD | + +----------------------------------------------------------------------------+ + + +------------------------------- Atomic Order ------------------------------+ + | Atom | Atom Order | Layer | Atomic Position (Angs) | + | c 1 1 0.0000000000000000 | + | c 2 1 0.0000000000000000 | + +----------------------------------------------------------------------------+ + | Max number of atoms: 2 Max number of layers: 1 | + +----------------------------------------------------------------------------+ + +---------------------------- Photoemission ---------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2940 eV Photon Energy 50.0000 eV | + | Effective Work Function 4.2940 eV Electric field 0.0000V/A | + | Final state : Bloch state | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | c 1 1 2.4128381164361901E-005 | + | c 2 1 2.4128381164361901E-005 | + | Bulk 0.0000000000000000 | + | Total quantum efficiency (electrons/photon): 4.8256762328723801E-005 | + | Weighted mean transverse energy (eV): 3.0159550940269244 | + +----------------------------------------------------------------------------+ + End of execution + | | + + Time to calculate Photoemission 52.380 (sec) + + +============================================================================+ + + + + OptaDOS: Execution complete on 27 Aug 2021 at 17:09:09 diff --git a/optados/examples/Photoemission/graphene/3step/graphene.ome_bin b/optados/examples/Photoemission/graphene/3step/graphene.ome_bin new file mode 100755 index 00000000..c89845a4 Binary files /dev/null and b/optados/examples/Photoemission/graphene/3step/graphene.ome_bin differ diff --git a/optados/examples/Photoemission/graphene/3step/graphene.param b/optados/examples/Photoemission/graphene/3step/graphene.param new file mode 100755 index 00000000..1d371575 --- /dev/null +++ b/optados/examples/Photoemission/graphene/3step/graphene.param @@ -0,0 +1,14 @@ +TASK : SPECTRAL +SPECTRAL_TASK : OPTICS +PDOS_CALCULATE_WEIGHTS : TRUE +xc_functional : PBEsol +opt_strategy : speed +smearing_width : 300 K +cut_off_energy : 600 eV +elec_energy_tol : 1e-8 eV +NEXTRA_BANDS : 100 +MAX_SCF_CYCLES : 1000 +FIX_OCCUPANCY : FALSE +WRITE_FORMATTED_POTENTIAL : TRUE + + diff --git a/optados/examples/Photoemission/graphene/3step/graphene.pdos_bin b/optados/examples/Photoemission/graphene/3step/graphene.pdos_bin new file mode 100755 index 00000000..44c40320 Binary files /dev/null and b/optados/examples/Photoemission/graphene/3step/graphene.pdos_bin differ diff --git a/optados/examples/Photoemission/graphene/3step/graphene.pot_fmt b/optados/examples/Photoemission/graphene/3step/graphene.pot_fmt new file mode 100755 index 00000000..758113f2 --- /dev/null +++ b/optados/examples/Photoemission/graphene/3step/graphene.pot_fmt @@ -0,0 +1,58331 @@ + BEGIN header + + Real Lattice(A) Lattice parameters(A) Cell Angles + 1.2340000 -2.1373507 0.0000000 a = 2.468000 alpha = 90.000000 + 1.2340000 2.1373507 0.0000000 b = 2.468000 beta = 90.000000 + 0.0000000 0.0000000 25.0000000 c = 25.000000 gamma = 120.000000 + + 1 ! nspins + 18 18 180 ! fine FFT grid along + END header: data is " pot" in units of Hartrees + + 1 1 1 -0.460873 + 1 1 2 -0.453844 + 1 1 3 -0.433567 + 1 1 4 -0.402699 + 1 1 5 -0.365261 + 1 1 6 -0.323484 + 1 1 7 -0.280999 + 1 1 8 -0.239272 + 1 1 9 -0.200714 + 1 1 10 -0.164792 + 1 1 11 -0.129522 + 1 1 12 -0.095338 + 1 1 13 -0.069922 + 1 1 14 -0.052448 + 1 1 15 -0.039268 + 1 1 16 -0.030302 + 1 1 17 -0.026311 + 1 1 18 -0.019484 + 1 1 19 -0.013244 + 1 1 20 -0.008989 + 1 1 21 -0.005896 + 1 1 22 0.001725 + 1 1 23 0.007663 + 1 1 24 0.011525 + 1 1 25 0.016184 + 1 1 26 0.021245 + 1 1 27 0.024332 + 1 1 28 0.028653 + 1 1 29 0.032750 + 1 1 30 0.032738 + 1 1 31 0.035243 + 1 1 32 0.036908 + 1 1 33 0.039431 + 1 1 34 0.040053 + 1 1 35 0.039958 + 1 1 36 0.043501 + 1 1 37 0.042729 + 1 1 38 0.044435 + 1 1 39 0.042981 + 1 1 40 0.047587 + 1 1 41 0.043915 + 1 1 42 0.047577 + 1 1 43 0.043883 + 1 1 44 0.047573 + 1 1 45 0.044029 + 1 1 46 0.047571 + 1 1 47 0.044090 + 1 1 48 0.047571 + 1 1 49 0.044117 + 1 1 50 0.047571 + 1 1 51 0.044151 + 1 1 52 0.047571 + 1 1 53 0.044163 + 1 1 54 0.047572 + 1 1 55 0.044211 + 1 1 56 0.047572 + 1 1 57 0.044207 + 1 1 58 0.047572 + 1 1 59 0.044221 + 1 1 60 0.047572 + 1 1 61 0.044226 + 1 1 62 0.047572 + 1 1 63 0.044213 + 1 1 64 0.047572 + 1 1 65 0.044215 + 1 1 66 0.047572 + 1 1 67 0.044199 + 1 1 68 0.047571 + 1 1 69 0.044202 + 1 1 70 0.047570 + 1 1 71 0.044221 + 1 1 72 0.047569 + 1 1 73 0.044238 + 1 1 74 0.047567 + 1 1 75 0.044247 + 1 1 76 0.047563 + 1 1 77 0.044261 + 1 1 78 0.047558 + 1 1 79 0.044273 + 1 1 80 0.047551 + 1 1 81 0.044277 + 1 1 82 0.047538 + 1 1 83 0.044290 + 1 1 84 0.047514 + 1 1 85 0.044303 + 1 1 86 0.047468 + 1 1 87 0.044369 + 1 1 88 0.047430 + 1 1 89 0.044174 + 1 1 90 0.048786 + 1 1 91 0.043575 + 1 1 92 0.048786 + 1 1 93 0.044174 + 1 1 94 0.047430 + 1 1 95 0.044369 + 1 1 96 0.047468 + 1 1 97 0.044303 + 1 1 98 0.047514 + 1 1 99 0.044290 + 1 1 100 0.047538 + 1 1 101 0.044277 + 1 1 102 0.047551 + 1 1 103 0.044273 + 1 1 104 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b/optados/examples/Si2_CORE/Si2_CORE.cell old mode 100644 new mode 100755 diff --git a/optados/examples/Si2_CORE/Si2_CORE.odi b/optados/examples/Si2_CORE/Si2_CORE.odi old mode 100644 new mode 100755 diff --git a/optados/examples/Si2_CORE/Si2_CORE.param b/optados/examples/Si2_CORE/Si2_CORE.param old mode 100644 new mode 100755 diff --git a/optados/examples/Si2_DOS/Si2.cell b/optados/examples/Si2_DOS/Si2.cell old mode 100644 new mode 100755 diff --git a/optados/examples/Si2_DOS/Si2.odi b/optados/examples/Si2_DOS/Si2.odi old mode 100644 new mode 100755 diff --git a/optados/examples/Si2_DOS/Si2.param b/optados/examples/Si2_DOS/Si2.param old mode 100644 new mode 100755 diff --git a/optados/examples/Si2_JDOS/Si2.cell b/optados/examples/Si2_JDOS/Si2.cell old mode 100644 new mode 100755 diff --git a/optados/examples/Si2_JDOS/Si2.odi b/optados/examples/Si2_JDOS/Si2.odi old mode 100644 new mode 100755 diff --git a/optados/examples/Si2_JDOS/Si2.param b/optados/examples/Si2_JDOS/Si2.param old mode 100644 new mode 100755 diff --git a/optados/examples/Si2_OPTICS/Si2_OPTICS.cell b/optados/examples/Si2_OPTICS/Si2_OPTICS.cell old mode 100644 new mode 100755 diff --git a/optados/examples/Si2_OPTICS/Si2_OPTICS.odi b/optados/examples/Si2_OPTICS/Si2_OPTICS.odi old mode 100644 new mode 100755 diff --git a/optados/examples/Si2_OPTICS/Si2_OPTICS.param b/optados/examples/Si2_OPTICS/Si2_OPTICS.param old mode 100644 new mode 100755 diff --git a/optados/examples/Si2_PDIS/Si2-out.cell b/optados/examples/Si2_PDIS/Si2-out.cell new file mode 100755 index 00000000..45d10dcf --- /dev/null +++ b/optados/examples/Si2_PDIS/Si2-out.cell @@ -0,0 +1,46 @@ +# CELL file written 10:16:14 (GMT+2.0) 18th July 2020 from run Si2 + +%BLOCK lattice_cart + ANG + 0.00000000000000 2.73000000000000 2.73000000000000 + 2.73000000000000 0.00000000000000 2.73000000000000 + 2.73000000000000 2.73000000000000 0.00000000000000 +%ENDBLOCK lattice_cart + +%BLOCK positions_frac + Si 0.500000000000000 0.500000000000000 0.500000000000000 + Si 0.750000000000000 0.750000000000000 0.750000000000000 +%ENDBLOCK positions_frac + +FIX_COM : true + +%BLOCK species_pot + Si 3|1.8|5|6|7|30:31:32 +%ENDBLOCK species_pot + +%BLOCK species_lcao_states + Si 2 +%ENDBLOCK species_lcao_states + +SYMMETRY_TOL : 0.001000 + +%BLOCK symmetry_ops +# Symm. op. 1 E + 1.000000000000000 0.000000000000000 0.000000000000000 + 0.000000000000000 1.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 1.000000000000000 + 0.000000000000000 0.000000000000000 0.000000000000000 +%ENDBLOCK symmetry_ops + +kpoint_mp_grid : 10 10 10 + +bs_kpoint_mp_grid : 10 10 10 + +optics_kpoint_mp_grid : 10 10 10 + +elnes_kpoint_mp_grid : 10 10 10 + +magres_kpoint_mp_grid : 10 10 10 + +phonon_kpoint_mp_grid : 10 10 10 + diff --git a/optados/examples/Si2_PDIS/Si2.bands b/optados/examples/Si2_PDIS/Si2.bands new file mode 100755 index 00000000..ae5b30fd --- /dev/null +++ b/optados/examples/Si2_PDIS/Si2.bands @@ -0,0 +1,4159 @@ +Number of 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0.93254571 + 0.97242952 + 0.97248750 + 1.03493264 +K-point 160 0.50000000 0.08333333 0.58333333 0.00602410 +Spin component 1 + -0.12844135 + -0.12843884 + 0.04088798 + 0.04089255 + 0.20182016 + 0.20185187 + 0.47673935 + 0.47675748 + 0.54015557 + 0.54018004 + 0.61945258 + 0.61946126 + 0.67747670 + 0.67749025 + 0.80335373 + 0.80335876 + 0.85550984 + 0.85554776 + 0.92577746 + 0.92578571 + 0.96369362 + 0.96375228 + 1.04261285 +K-point 161 0.50000000 0.06944444 0.56944444 0.00602410 +Spin component 1 + -0.12885105 + -0.12884858 + 0.04387605 + 0.04388057 + 0.19537408 + 0.19540698 + 0.48834128 + 0.48835982 + 0.54150739 + 0.54153154 + 0.61862771 + 0.61863628 + 0.66404987 + 0.66406363 + 0.81017719 + 0.81018170 + 0.85906277 + 0.85909752 + 0.91796950 + 0.91797647 + 0.95519338 + 0.95525495 + 1.05024741 +K-point 162 0.50000000 0.05555556 0.55555556 0.00602410 +Spin component 1 + -0.12915687 + -0.12915445 + 0.04659814 + 0.04660286 + 0.18986754 + 0.18990154 + 0.49871795 + 0.49873786 + 0.54371474 + 0.54373854 + 0.61827561 + 0.61828384 + 0.65119017 + 0.65120412 + 0.81737726 + 0.81738130 + 0.86252613 + 0.86255658 + 0.91014003 + 0.91014604 + 0.94771400 + 0.94777945 + 1.05864410 +K-point 163 0.50000000 0.04166667 0.54166667 0.00602410 +Spin component 1 + -0.12943106 + -0.12942872 + 0.04890977 + 0.04891486 + 0.18538027 + 0.18541529 + 0.50713935 + 0.50716159 + 0.54707062 + 0.54709401 + 0.61778311 + 0.61779062 + 0.63914152 + 0.63915604 + 0.82435600 + 0.82435941 + 0.86542169 + 0.86544676 + 0.90256926 + 0.90257445 + 0.94135949 + 0.94142915 + 1.06549095 +K-point 164 0.50000000 0.02777778 0.52777778 0.00602410 +Spin component 1 + -0.12963156 + -0.12962928 + 0.05068273 + 0.05068823 + 0.18205610 + 0.18209195 + 0.51301825 + 0.51304289 + 0.55150221 + 0.55152473 + 0.61730501 + 0.61731068 + 0.62875040 + 0.62876620 + 0.83072399 + 0.83072661 + 0.86737158 + 0.86738986 + 0.89617928 + 0.89618370 + 0.93644709 + 0.93652070 + 1.07088594 +K-point 165 0.50000000 0.01388889 0.51388889 0.00602410 +Spin component 1 + -0.12975372 + -0.12975147 + 0.05180089 + 0.05180671 + 0.18000836 + 0.18004474 + 0.51629750 + 0.51632365 + 0.55577843 + 0.55579958 + 0.61652430 + 0.61652519 + 0.62163592 + 0.62165579 + 0.83555413 + 0.83555567 + 0.86810229 + 0.86811273 + 0.89195141 + 0.89195519 + 0.93329293 + 0.93336948 + 1.07436703 +K-point 166 0.50000000 0.00000000 0.50000000 0.00602410 +Spin component 1 + -0.12979475 + -0.12979251 + 0.05218333 + 0.05218927 + 0.17931624 + 0.17935281 + 0.51732452 + 0.51735113 + 0.55764374 + 0.55766408 + 0.61557844 + 0.61557940 + 0.61957438 + 0.61959638 + 0.83744510 + 0.83744551 + 0.86813283 + 0.86813800 + 0.89051451 + 0.89051805 + 0.93219789 + 0.93227556 + 1.07555362 diff --git a/optados/examples/Si2_PDIS/Si2.bib b/optados/examples/Si2_PDIS/Si2.bib new file mode 100755 index 00000000..54ec5286 --- /dev/null +++ b/optados/examples/Si2_PDIS/Si2.bib @@ -0,0 +1,50 @@ +@article{DFT-HK, + Author = {Hohenberg, P. and Kohn, W.}, + Title = {Inhomogeneous electron gas}, + Journal = {Phys. Rev.}, + Year = {1964}, + Volume = {136}, + Pages = {B864-B871}, + Abstract = {The original DFT paper with Hohenberg-Kohn theorem} +} + +@article{DFT-KS, + Author = {Kohn, W. and Sham, L. J.}, + Title = {Self-consistent equations including exchange and correlation effects}, + Journal = {Phys. Rev.}, + Year = {1965}, + Volume = {140}, + Pages = {A1133-A1138}, + Abstract = {The Kohn-Sham equations} +} + +@article{MPgrid, + Author = {Monkhorst, H. J. and Pack, J. D.}, + Title = {Special points for {B}rillouin-zone integrations}, + Journal = {Phys. Rev. B}, + Year = {1976}, + Volume = {13}, + Pages = {5188-5192}, + Abstract = {Regular grid of k-points} +} + +@article{RMP-Payne, + Author = {Payne, M. C. and Teter, M. P. and Allan, D. C. and Arias, T.A. and Joannopoulos, J. D.}, + Title = {Iterative minimization techniques for ab initio total-energy calculations - molecular-dynamics and conjugate gradients}, + Journal = {Rev. Mod. Phys.}, + Year = {1992}, + Volume = {64}, + Pages = {1045-1097}, + Abstract = {Classic plane-wave DFT review paper} +} + +@article{CASTEP, + Author = {Clark, S. J. and Segall, M. D. and Pickard, C. J. and Hasnip, P. J. and Probert, M. J. and Refson, K. and Payne, M.C.}, + Title = {First principles methods using {CASTEP}}, + Journal = {Z. Kristall.}, + Year = {2005}, + Volume = {220}, + Pages = {567-570}, + Abstract = {The standard CASTEP reference from v3.2 onwards} +} + diff --git a/optados/examples/Si2_PDIS/Si2.castep b/optados/examples/Si2_PDIS/Si2.castep new file mode 100755 index 00000000..fbca5881 --- /dev/null +++ b/optados/examples/Si2_PDIS/Si2.castep @@ -0,0 +1,579 @@ + +-------------------------------------------------+ + | | + | CCC AA SSS TTTTT EEEEE PPPP | + | C A A S T E P P | + | C AAAA SS T EEE PPPP | + | C A A S T E P | + | CCC A A SSS T EEEEE P | + | | + +-------------------------------------------------+ + | | + | Welcome to Academic Release CASTEP version 18.1 | + | Ab Initio Total Energy Program | + | | + | Authors: | + | M. Segall, M. Probert, C. Pickard, P. Hasnip, | + | S. Clark, K. Refson, J. R. Yates, M. Payne | + | | + | Contributors: | + | P. Lindan, P. Haynes, J. White, V. Milman, | + | N. Govind, M. Gibson, P. Tulip, V. Cocula, | + | B. Montanari, D. Quigley, M. Glover, | + | L. Bernasconi, A. Perlov, M. Plummer, | + | E. McNellis, J. Meyer, J. Gale, D. Jochym | + | J. Aarons, B. Walker, R. Gillen, D. Jones | + | T. Green, I. J. Bush, C. J. Armstrong, | + | E. J. Higgins, E. L. Brown, M. S. McFly, | + | J. Wilkins, B-C. Shih, P. J. P. Byrne | + | | + | Copyright (c) 2000 - 2017 | + | | + | Distributed under the terms of an | + | Agreement between the United Kingdom | + | Car-Parrinello (UKCP) Consortium, | + | Daresbury Laboratory and Accelrys, Inc. | + | | + | Please cite | + | | + | "First principles methods using CASTEP" | + | | + | Zeitschrift fuer Kristallographie | + | 220(5-6) pp. 567-570 (2005) | + | | + | S. J. Clark, M. D. Segall, C. J. Pickard, | + | P. J. Hasnip, M. J. Probert, K. Refson, | + | M. C. Payne | + | | + | in all publications arising from | + | your use of CASTEP | + | | + +-------------------------------------------------+ + + + Compiled for darwin_x86_64_gfortran6.0 on Thu, 23 Jan 2020 13:21:28 +0000 + from code version Version unavailable + Compiler: GNU Fortran 6.3.0; Optimisation: fast + MATHLIBS: default (LAPACK version 3.2.1) + FFT Lib : default + Fundamental constants values: CODATA 2014 + + Run started: Sat, 18 Jul 2020 10:15:07 +0200 + + Atomic calculation performed for Si: 1s2 2s2 2p6 3s2 3p2 + + Converged in 55 iterations to an ae energy of -7859.183 eV + + ============================================================ + | Pseudopotential Report - Date of generation 18-07-2020 | + ------------------------------------------------------------ + | Element: Si Ionic charge: 4.00 Level of theory: LDA | + | Atomic Solver: Koelling-Harmon | + | | + | Reference Electronic Structure | + | Orbital Occupation Energy | + | 3s 2.000 -0.400 | + | 3p 2.000 -0.153 | + | | + | Pseudopotential Definition | + | Beta l e Rc scheme norm | + | 1 0 -0.400 1.797 qc 0 | + | 2 0 0.250 1.797 qc 0 | + | 3 1 -0.153 1.797 qc 0 | + | 4 1 0.250 1.797 qc 0 | + | 5 2 0.000 1.797 qc 0 | + | 6 2 0.250 1.797 qc 0 | + | loc 3 0.000 1.797 pn 0 | + | | + | Augmentation charge Rinner = 1.255 | + | Partial core correction Rc = 1.255 | + ------------------------------------------------------------ + | "3|1.8|5|6|7|30:31:32" | + ------------------------------------------------------------ + | Author: Chris J. Pickard, Cambridge University | + ============================================================ + + Pseudo atomic calculation performed for Si 3s2 3p2 + + Converged in 16 iterations to a total energy of -163.0365 eV + + Calculation not parallelised. + + ************************************ Title ************************************ + + + ***************************** General Parameters ****************************** + + output verbosity : normal (1) + write checkpoint data to : Si2.check + type of calculation : Electronic Spectroscopy + stress calculation : off + density difference calculation : off + electron localisation func (ELF) calculation : off + Hirshfeld analysis : off + unlimited duration calculation + timing information : on + memory usage estimate : on + write extra output files : on + write final potential to formatted file : off + write final density to formatted file : off + write BibTeX reference list : on + write OTFG pseudopotential files : on + write electrostatic potential file : on + write bands file : on + checkpoint writing : both castep_bin and check files + + output length unit : A + output mass unit : amu + output time unit : ps + output charge unit : e + output spin unit : hbar/2 + output energy unit : eV + output force unit : eV/A + output velocity unit : A/ps + output pressure unit : GPa + output inv_length unit : 1/A + output frequency unit : cm-1 + output force constant unit : eV/A**2 + output volume unit : A**3 + output IR intensity unit : (D/A)**2/amu + output dipole unit : D + output efield unit : eV/A/e + output entropy unit : J/mol/K + + wavefunctions paging : none + random number generator seed : randomised (101508032) + data distribution : optimal for this architecture + optimization strategy : balance speed and memory + + *********************** Exchange-Correlation Parameters *********************** + + using functional : Local Density Approximation + relativistic treatment : Koelling-Harmon + DFT+D: Semi-empirical dispersion correction : off + + ************************* Pseudopotential Parameters ************************** + + pseudopotential representation : reciprocal space + representation : reciprocal space + spin-orbit coupling : off + + **************************** Basis Set Parameters ***************************** + + plane wave basis set cut-off : 200.0000 eV + size of standard grid : 1.7500 + size of fine gmax : 12.6792 1/A + finite basis set correction : none + + **************************** Electronic Parameters **************************** + + number of electrons : 8.000 + net charge of system : 0.000 + treating system as non-spin-polarized + number of bands : 8 + + ********************* Electronic Minimization Parameters ********************** + + Method: Treating system as metallic with density mixing treatment of electrons, + and number of SD steps : 1 + and number of CG steps : 4 + + total energy / atom convergence tol. : 0.1000E-04 eV + eigen-energy convergence tolerance : 0.1000E-05 eV + max force / atom convergence tol. : ignored + convergence tolerance window : 3 cycles + max. number of SCF cycles : 30 + number of fixed-spin iterations : 10 + smearing scheme : Gaussian + smearing width : 0.2000 eV + Fermi energy convergence tolerance : 0.2721E-13 eV + periodic dipole correction : NONE + + ************************** Density Mixing Parameters ************************** + + density-mixing scheme : Broyden + max. length of mixing history : 20 + charge density mixing amplitude : 0.8000 + cut-off energy for mixing : 200.0 eV + + *********************** Population Analysis Parameters ************************ + + Population analysis with cutoff : 3.000 A + Population analysis output : summary and pdos components + Partial DOS weights calculated + + ********************* Electronic Spectroscopy Parameters ********************** + + electronic spectroscopy with theory level : DFT + spectroscopy calculation : band structure + max. number of iterations : 60 + max. steps per iteration : 5 + number of bands / k-point : 23 + band convergence tolerance : 0.1000E-05 eV + write orbitals file : off + + ******************************************************************************* + + + ------------------------------- + Unit Cell + ------------------------------- + Real Lattice(A) Reciprocal Lattice(1/A) + 0.0000000 2.7300000 2.7300000 -1.150766540 1.150766540 1.150766540 + 2.7300000 0.0000000 2.7300000 1.150766540 -1.150766540 1.150766540 + 2.7300000 2.7300000 0.0000000 1.150766540 1.150766540 -1.150766540 + + Lattice parameters(A) Cell Angles + a = 3.860803 alpha = 60.000000 + b = 3.860803 beta = 60.000000 + c = 3.860803 gamma = 60.000000 + + Current cell volume = 40.692834 A**3 + density = 1.380366 AMU/A**3 + = 2.292151 g/cm^3 + + ------------------------------- + Cell Contents + ------------------------------- + Total number of ions in cell = 2 + Total number of species in cell = 1 + Max number of any one species = 2 + + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + x Element Atom Fractional coordinates of atoms x + x Number u v w x + x----------------------------------------------------------x + x Si 1 0.500000 0.500000 0.500000 x + x Si 2 0.750000 0.750000 0.750000 x + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + + + No user defined ionic velocities + + ------------------------------- + Details of Species + ------------------------------- + + Mass of species in AMU + Si 28.0855000 + + Electric Quadrupole Moment (Barn) + Si 1.0000000 No Isotope Defined + + Files used for pseudopotentials: + Si 3|1.8|5|6|7|30:31:32 + + ------------------------------- + k-Points For BZ Sampling + ------------------------------- + MP grid size for SCF calculation is 10 10 10 + with an offset of 0.000 0.000 0.000 + Number of kpoints used = 500 + + ------------------------------- + Symmetry and Constraints + ------------------------------- + + Maximum deviation from symmetry = 0.00000 ANG + + Number of symmetry operations = 1 + Number of ionic constraints = 3 + Point group of crystal = 1: C1, 1, 1 + Space group of crystal = 227: Fd-3m, F 4d 2 3 -1d + + Set iprint > 1 for details on symmetry rotations/translations + + Centre of mass is constrained + Set iprint > 1 for details of linear ionic constraints + + Number of cell constraints= 0 + Cell constraints are: 1 2 3 4 5 6 + + External pressure/stress (GPa) + 0.00000 0.00000 0.00000 + 0.00000 0.00000 + 0.00000 + ++---------------- MEMORY AND SCRATCH DISK ESTIMATES PER PROCESS --------------+ +| Memory Disk | +| Baseline code, static data and system overhead 0.0 MB 0.0 MB | +| BLAS internal memory storage 0.0 MB 0.0 MB | +| Model and support data 53.8 MB 5.7 MB | +| Electronic energy minimisation requirements 40.0 MB 0.0 MB | +| Force calculation requirements 0.6 MB 0.0 MB | +| ----------------------------- | +| Approx. total storage required per process 93.9 MB 5.7 MB | +| | +| Requirements will fluctuate during execution and may exceed these estimates | ++-----------------------------------------------------------------------------+ +Calculating total energy with cut-off of 200.000 eV. +------------------------------------------------------------------------ <-- SCF +SCF loop Energy Fermi Energy gain Timer <-- SCF + energy per atom (sec) <-- SCF +------------------------------------------------------------------------ <-- SCF +Initial -1.55902885E+001 0.00000000E+000 6.48 <-- SCF + 1 -3.15371399E+002 6.85341270E+000 1.49890555E+002 11.77 <-- SCF + 2 -3.37353886E+002 4.22195569E+000 1.09912438E+001 15.34 <-- SCF + 3 -3.38234748E+002 4.15747862E+000 4.40430748E-001 18.95 <-- SCF + 4 -3.38026698E+002 4.38840097E+000 -1.04024856E-001 22.60 <-- SCF + 5 -3.38011869E+002 4.48684202E+000 -7.41452042E-003 26.95 <-- SCF + 6 -3.38012160E+002 4.49218124E+000 1.45152742E-004 31.19 <-- SCF + 7 -3.38012202E+002 4.49619651E+000 2.12005417E-005 34.53 <-- SCF + 8 -3.38012202E+002 4.49619224E+000 8.85562838E-008 37.83 <-- SCF + 9 -3.38012202E+002 4.49621160E+000 1.23948732E-008 40.63 <-- SCF +------------------------------------------------------------------------ <-- SCF + +Final energy, E = -338.0120927988 eV +Final free energy (E-TS) = -338.0122021315 eV +(energies not corrected for finite basis set) + +NB est. 0K energy (E-0.5TS) = -338.0121474652 eV + + +Writing analysis data to Si2.castep_bin + +Writing model to Si2.check + ++---------------- MEMORY AND SCRATCH DISK ESTIMATES PER PROCESS --------------+ +| Memory Disk | +| ----------------------------- | +| Approx. total storage required per process 33.8 MB 5.7 MB | +| | +| Requirements will fluctuate during execution and may exceed these estimates | ++-----------------------------------------------------------------------------+ + + ===================================================================== + + + + + Calculation of Spectral Properties + + + + + ===================================================================== + + Pseudo atomic calculation performed for Si 3s2 3p2 + + Converged in 16 iterations to a total energy of -163.0365 eV + + Starting k-point: 1 of 166 on this process |<-- SPEC + Starting k-point: 2 of 166 on this process |<-- SPEC + Starting k-point: 3 of 166 on this process |<-- SPEC + Starting k-point: 4 of 166 on this process |<-- SPEC + Starting k-point: 5 of 166 on this process |<-- SPEC + Starting k-point: 6 of 166 on this process |<-- SPEC + Starting k-point: 7 of 166 on this process |<-- SPEC + Starting k-point: 8 of 166 on this process |<-- SPEC + Starting k-point: 9 of 166 on this process |<-- SPEC + Starting k-point: 10 of 166 on this process |<-- SPEC + Starting k-point: 11 of 166 on this process |<-- SPEC + Starting k-point: 12 of 166 on this process |<-- SPEC + Starting k-point: 13 of 166 on this process |<-- SPEC + Starting k-point: 14 of 166 on this process |<-- SPEC + Starting k-point: 15 of 166 on this process |<-- SPEC + Starting k-point: 16 of 166 on this process |<-- SPEC + Starting k-point: 17 of 166 on this process |<-- SPEC + Starting k-point: 18 of 166 on this process |<-- SPEC + Starting k-point: 19 of 166 on this process |<-- SPEC + Starting k-point: 20 of 166 on this process |<-- SPEC + Starting k-point: 21 of 166 on this process |<-- SPEC + Starting k-point: 22 of 166 on this process |<-- SPEC + Starting k-point: 23 of 166 on this process |<-- SPEC + Starting k-point: 24 of 166 on this process |<-- SPEC + Starting k-point: 25 of 166 on this process |<-- SPEC + Starting k-point: 26 of 166 on this process |<-- SPEC + Starting k-point: 27 of 166 on this process |<-- SPEC + Starting k-point: 28 of 166 on this process |<-- SPEC + Starting k-point: 29 of 166 on this process |<-- SPEC + Starting k-point: 30 of 166 on this process |<-- SPEC + Starting k-point: 31 of 166 on this process |<-- SPEC + Starting k-point: 32 of 166 on this process |<-- SPEC + Starting k-point: 33 of 166 on this process |<-- SPEC + Starting k-point: 34 of 166 on this process |<-- SPEC + Starting k-point: 35 of 166 on this process |<-- SPEC + Starting k-point: 36 of 166 on this process |<-- SPEC + Starting k-point: 37 of 166 on this process |<-- SPEC + Starting k-point: 38 of 166 on this process |<-- SPEC + Starting k-point: 39 of 166 on this process |<-- SPEC + Starting k-point: 40 of 166 on this process |<-- SPEC + Starting k-point: 41 of 166 on this process |<-- SPEC + Starting k-point: 42 of 166 on this process |<-- SPEC + Starting k-point: 43 of 166 on this process |<-- SPEC + Starting k-point: 44 of 166 on this process |<-- SPEC + Starting k-point: 45 of 166 on this process |<-- SPEC + Starting k-point: 46 of 166 on this process |<-- SPEC + Starting k-point: 47 of 166 on this process |<-- SPEC + Starting k-point: 48 of 166 on this process |<-- SPEC + Starting k-point: 49 of 166 on this process |<-- SPEC + Starting k-point: 50 of 166 on this process |<-- SPEC + Starting k-point: 51 of 166 on this process |<-- SPEC + Starting k-point: 52 of 166 on this process |<-- SPEC + Starting k-point: 53 of 166 on this process |<-- SPEC + Starting k-point: 54 of 166 on this process |<-- SPEC + Starting k-point: 55 of 166 on this process |<-- SPEC + Starting k-point: 56 of 166 on this process |<-- SPEC + Starting k-point: 57 of 166 on this process |<-- SPEC + Starting k-point: 58 of 166 on this process |<-- SPEC + Starting k-point: 59 of 166 on this process |<-- SPEC + Starting k-point: 60 of 166 on this process |<-- SPEC + Starting k-point: 61 of 166 on this process |<-- SPEC + Starting k-point: 62 of 166 on this process |<-- SPEC + Starting k-point: 63 of 166 on this process |<-- SPEC + Starting k-point: 64 of 166 on this process |<-- SPEC + Starting k-point: 65 of 166 on this process |<-- SPEC + Starting k-point: 66 of 166 on this process |<-- SPEC + Starting k-point: 67 of 166 on this process |<-- SPEC + Starting k-point: 68 of 166 on this process |<-- SPEC + Starting k-point: 69 of 166 on this process |<-- SPEC + Starting k-point: 70 of 166 on this process |<-- SPEC + Starting k-point: 71 of 166 on this process |<-- SPEC + Starting k-point: 72 of 166 on this process |<-- SPEC + Starting k-point: 73 of 166 on this process |<-- SPEC + Starting k-point: 74 of 166 on this process |<-- SPEC + Starting k-point: 75 of 166 on this process |<-- SPEC + Starting k-point: 76 of 166 on this process |<-- SPEC + Starting k-point: 77 of 166 on this process |<-- SPEC + Starting k-point: 78 of 166 on this process |<-- SPEC + Starting k-point: 79 of 166 on this process |<-- SPEC + Starting k-point: 80 of 166 on this process |<-- SPEC + Starting k-point: 81 of 166 on this process |<-- SPEC + Starting k-point: 82 of 166 on this process |<-- SPEC + Starting k-point: 83 of 166 on this process |<-- SPEC + Starting k-point: 84 of 166 on this process |<-- SPEC + Starting k-point: 85 of 166 on this process |<-- SPEC + Starting k-point: 86 of 166 on this process |<-- SPEC + Starting k-point: 87 of 166 on this process |<-- SPEC + Starting k-point: 88 of 166 on this process |<-- SPEC + Starting k-point: 89 of 166 on this process |<-- SPEC + Starting k-point: 90 of 166 on this process |<-- SPEC + Starting k-point: 91 of 166 on this process |<-- SPEC + Starting k-point: 92 of 166 on this process |<-- SPEC + Starting k-point: 93 of 166 on this process |<-- SPEC + Starting k-point: 94 of 166 on this process |<-- SPEC + Starting k-point: 95 of 166 on this process |<-- SPEC + Starting k-point: 96 of 166 on this process |<-- SPEC + Starting k-point: 97 of 166 on this process |<-- SPEC + Starting k-point: 98 of 166 on this process |<-- SPEC + Starting k-point: 99 of 166 on this process |<-- SPEC + Starting k-point: 100 of 166 on this process |<-- SPEC + Starting k-point: 101 of 166 on this process |<-- SPEC + Starting k-point: 102 of 166 on this process |<-- SPEC + Starting k-point: 103 of 166 on this process |<-- SPEC + Starting k-point: 104 of 166 on this process |<-- SPEC + Starting k-point: 105 of 166 on this process |<-- SPEC + Starting k-point: 106 of 166 on this process |<-- SPEC + Starting k-point: 107 of 166 on this process |<-- SPEC + Starting k-point: 108 of 166 on this process |<-- SPEC + Starting k-point: 109 of 166 on this process |<-- SPEC + Starting k-point: 110 of 166 on this process |<-- SPEC + Starting k-point: 111 of 166 on this process |<-- SPEC + Starting k-point: 112 of 166 on this process |<-- SPEC + Starting k-point: 113 of 166 on this process |<-- SPEC + Starting k-point: 114 of 166 on this process |<-- SPEC + Starting k-point: 115 of 166 on this process |<-- SPEC + Starting k-point: 116 of 166 on this process |<-- SPEC + Starting k-point: 117 of 166 on this process |<-- SPEC + Starting k-point: 118 of 166 on this process |<-- SPEC + Starting k-point: 119 of 166 on this process |<-- SPEC + Starting k-point: 120 of 166 on this process |<-- SPEC + Starting k-point: 121 of 166 on this process |<-- SPEC + Starting k-point: 122 of 166 on this process |<-- SPEC + Starting k-point: 123 of 166 on this process |<-- SPEC + Starting k-point: 124 of 166 on this process |<-- SPEC + Starting k-point: 125 of 166 on this process |<-- SPEC + Starting k-point: 126 of 166 on this process |<-- SPEC + Starting k-point: 127 of 166 on this process |<-- SPEC + Starting k-point: 128 of 166 on this process |<-- SPEC + Starting k-point: 129 of 166 on this process |<-- SPEC + Starting k-point: 130 of 166 on this process |<-- SPEC + Starting k-point: 131 of 166 on this process |<-- SPEC + Starting k-point: 132 of 166 on this process |<-- SPEC + Starting k-point: 133 of 166 on this process |<-- SPEC + Starting k-point: 134 of 166 on this process |<-- SPEC + Starting k-point: 135 of 166 on this process |<-- SPEC + Starting k-point: 136 of 166 on this process |<-- SPEC + Starting k-point: 137 of 166 on this process |<-- SPEC + Starting k-point: 138 of 166 on this process |<-- SPEC + Starting k-point: 139 of 166 on this process |<-- SPEC + Starting k-point: 140 of 166 on this process |<-- SPEC + Starting k-point: 141 of 166 on this process |<-- SPEC + Starting k-point: 142 of 166 on this process |<-- SPEC + Starting k-point: 143 of 166 on this process |<-- SPEC + Starting k-point: 144 of 166 on this process |<-- SPEC + Starting k-point: 145 of 166 on this process |<-- SPEC + Starting k-point: 146 of 166 on this process |<-- SPEC + Starting k-point: 147 of 166 on this process |<-- SPEC + Starting k-point: 148 of 166 on this process |<-- SPEC + Starting k-point: 149 of 166 on this process |<-- SPEC + Starting k-point: 150 of 166 on this process |<-- SPEC + Starting k-point: 151 of 166 on this process |<-- SPEC + Starting k-point: 152 of 166 on this process |<-- SPEC + Starting k-point: 153 of 166 on this process |<-- SPEC + Starting k-point: 154 of 166 on this process |<-- SPEC + Starting k-point: 155 of 166 on this process |<-- SPEC + Starting k-point: 156 of 166 on this process |<-- SPEC + Starting k-point: 157 of 166 on this process |<-- SPEC + Starting k-point: 158 of 166 on this process |<-- SPEC + Starting k-point: 159 of 166 on this process |<-- SPEC + Starting k-point: 160 of 166 on this process |<-- SPEC + Starting k-point: 161 of 166 on this process |<-- SPEC + Starting k-point: 162 of 166 on this process |<-- SPEC + Starting k-point: 163 of 166 on this process |<-- SPEC + Starting k-point: 164 of 166 on this process |<-- SPEC + Starting k-point: 165 of 166 on this process |<-- SPEC + Starting k-point: 166 of 166 on this process |<-- SPEC + Total time to compute matrix elements 25.04 sec |<-- SPEC + + + ************************** Forces ************************** + * * + * Cartesian components (eV/A) * + * -------------------------------------------------------- * + * x y z * + * * + * Si 1 -0.00121 -0.00121 -0.00121 * + * Si 2 0.00121 0.00121 0.00121 * + * * + ************************************************************ + + Pseudo atomic calculation performed for Si 3s2 3p2 + + Converged in 16 iterations to a total energy of -163.0365 eV + +Charge spilling parameter for spin component 1 = 0.94% + + Orbital Populations + Ion Atom Orbital Charge + ------------------------------------------- + Si 1 S 1.379 + Si 1 Px 0.874 + Si 1 Py 0.874 + Si 1 Pz 0.874 + Si 2 S 1.379 + Si 2 Px 0.874 + Si 2 Py 0.874 + Si 2 Pz 0.874 + ------------------------------------------- + Total: 8.000 + ------------------------------------------- + + Atomic Populations (Mulliken) + ----------------------------- +Species Ion s p d f Total Charge (e) +===================================================================== + Si 1 1.38 2.62 0.00 0.00 4.00 0.00 + Si 2 1.38 2.62 0.00 0.00 4.00 -0.00 +===================================================================== + + Bond Population Length (A) +====================================================================== + Si 1 -- Si 2 2.93 2.36425 +====================================================================== + + +Writing analysis data to Si2.castep_bin + +Writing model to Si2.check + + A BibTeX formatted list of references used in this run has been written to + Si2.bib + +Initialisation time = 5.76 s +Calculation time = 61.36 s +Finalisation time = 0.11 s +Total time = 67.23 s diff --git a/optados/examples/Si2_PDIS/Si2.castep_bin b/optados/examples/Si2_PDIS/Si2.castep_bin new file mode 100755 index 00000000..ed3a5b45 Binary files /dev/null and b/optados/examples/Si2_PDIS/Si2.castep_bin differ diff --git a/optados/examples/Si2_PDIS/Si2.cell b/optados/examples/Si2_PDIS/Si2.cell old mode 100644 new mode 100755 diff --git a/optados/examples/Si2_PDIS/Si2.cst_esp b/optados/examples/Si2_PDIS/Si2.cst_esp new file mode 100755 index 00000000..08590e79 Binary files /dev/null and b/optados/examples/Si2_PDIS/Si2.cst_esp differ diff --git a/optados/examples/Si2_PDIS/Si2.odi b/optados/examples/Si2_PDIS/Si2.odi old mode 100644 new mode 100755 diff --git a/optados/examples/Si2_PDIS/Si2.odo b/optados/examples/Si2_PDIS/Si2.odo new file mode 100755 index 00000000..c4e0d21f --- /dev/null +++ b/optados/examples/Si2_PDIS/Si2.odo @@ -0,0 +1,93 @@ + OptaDOS: Execution started on 18 Jul 2020 at 10:17:59 + Parallelised over 1 thread(s) + + +===========================================================================+ + | | + | OOO PPPP TTTTT AA DDD OOO SSS | + | O O P P T A A D D O O S | + | O O PPPP T AAAA D D O O SS | + | O O P T A A D D O O S | + | OOO P T A A DDD OOO SSS | + | | + +---------------------------------------------------------------------------+ + | | + | Welcome to OptaDOS version 1.2 | + | | + | Andrew J. Morris, Rebecca Nicholls, Chris J. Pickard | + | and Jonathan R. Yates | + | | + | Copyright (c) 2010-2015 | + | | + | Please cite: | + | Andrew J. Morris, Rebecca Nicholls, Chris J. Pickard and Jonathan Yates | + | Comp. Phys. Comm. 185, 5, 1477 (2014) | + | | + | Additionally when using the linear broadening: | + | C.J. Pickard and M.C. Payne, Phys. Rev. B, 59, 7, 4685 (1999) | + | C.J. Pickard and M.C. Payne, Phys. Rev. B, 62, 7, 4383 (2000) | + | | + | Additionally when using the adaptive broadening: | + | J.Yates, X.Wang, D.Vanderbilt and I.Souza, Phys. Rev. B, 75, 195121 (2007)| + | | + | in all your publications arising from your use of OptaDOS | + | | + +===========================================================================+ + + +------------------------------ JOB CONTROL ---------------------------------+ + | Output Density of States : False | + | Output Partial Density of States : False | + | Output Projected Bandstructure : True | + | Output Joint Density of States : False | + | Output Optical Response : False | + | Output Core-level Spectra : False | + | iprint level : 1 | + | Use CASTEP < 6.0 file format : False | + +-------------------------------- UNITS -------------------------------------+ + | Length Unit : Ang | + +--------------------------SPECTRAL PARAMETERS ------------------------------+ + | Smearing Width : 0.00000 | + | Finite Bin Correction : True | + | Shift energy scale so fermi_energy=0 : True | + | Fermi energy : -990.00000 | + | Compute the band energy : True | + | Compute the band gap : True | + +----------------------------------------------------------------------------+ + + + +----------------------------------------------------------------------------+ + | Species Sites Total Atoms | + +----------------------------------------------------------------------------+ + | Si 1 to 2 2 | + +----------------------------------------------------------------------------+ + + Lattice Vectors (Ang) + a_1 0.000000 2.730000 2.730000 + a_2 2.730000 0.000000 2.730000 + a_3 2.730000 2.730000 0.000000 + + Reciprocal-Space Vectors (Ang^-1) + b_1 -1.150767 1.150767 1.150767 + b_2 1.150767 -1.150767 1.150767 + b_3 1.150767 1.150767 -1.150767 + + Unit Cell Volume: 40.69283 (Ang^3) + + + +----------------------- Electronic Data ------------------------------------+ + | Number of Bands : 23 | + | Number of K-points : 166 | + | Spin-Polarised Calculation : False | + | Number of electrons : 8.00 | + +----------------------------------------------------------------------------+ + + +============================================================================+ + + Projected Dispersion Curve Calculation + + +============================================================================+ + + | Set fermi energy from file : 4.4961 eV <- EfC + + Time to calculate Projected Dispersion 0.018 (sec) + + +============================================================================+ + + + + OptaDOS: Execution complete on 18 Jul 2020 at 10:17:59 diff --git a/optados/examples/Si2_PDIS/Si2.param b/optados/examples/Si2_PDIS/Si2.param old mode 100644 new mode 100755 diff --git a/optados/examples/Si2_PDIS/Si2.pdis.dat b/optados/examples/Si2_PDIS/Si2.pdis.dat new file mode 100755 index 00000000..49d283fb --- /dev/null +++ b/optados/examples/Si2_PDIS/Si2.pdis.dat @@ -0,0 +1,4013 @@ + ############################################################################## + # + # O p t a D O S o u t p u t f i l e + # + # Generated on 18 Jul 2020 at 10:17:59 + ############################################################################## +#+----------------------------------------------------------------------------+ +#| Projected Dispersion Curve -- Projectors | +#+----------------------------------------------------------------------------+ +#| Projector: 1 contains: | +#| Atom AngM Channel | +#| Si 1 s | +#| Si 2 s | +#+----------------------------------------------------------------------------+ +#| Projector: 2 contains: | +#| Atom AngM Channel | +#| Si 1 p | +#| Si 2 p | +#+----------------------------------------------------------------------------+ +#| Projector: 3 contains: | +#| Atom AngM Channel | +#| Si 1 d | +#| Si 2 d | +#+----------------------------------------------------------------------------+ +#| Projector: 4 contains: | +#| Atom AngM Channel | +#| Si 1 f | +#| Si 2 f | +#+----------------------------------------------------------------------------+ +K-point 1 0.0000000E+00 0.0000000E+00 0.0000000E+00 + -1.2110537E+01 9.9654672E-01 2.0649383E-10 0.0000000E+00 0.0000000E+00 + -2.6213107E-01 1.1022117E-11 9.6286567E-01 0.0000000E+00 0.0000000E+00 + -2.6191528E-01 1.9525185E-15 9.6284402E-01 0.0000000E+00 0.0000000E+00 + -2.6191528E-01 5.7370519E-16 9.6284401E-01 0.0000000E+00 0.0000000E+00 + 2.2598580E+00 2.5858625E-06 9.6615591E-01 0.0000000E+00 0.0000000E+00 + 2.2602153E+00 6.3244523E-15 9.6613171E-01 0.0000000E+00 0.0000000E+00 + 2.2602153E+00 4.5038528E-15 9.6613172E-01 0.0000000E+00 0.0000000E+00 + 2.7459366E+00 9.8843222E-01 2.5666429E-06 0.0000000E+00 0.0000000E+00 + 7.3485291E+00 3.2200034E-03 1.0252063E-08 0.0000000E+00 0.0000000E+00 + 7.5041327E+00 6.6654460E-15 1.1327103E-08 0.0000000E+00 0.0000000E+00 + 7.5041327E+00 2.7338710E-15 1.1330207E-08 0.0000000E+00 0.0000000E+00 + 1.0808237E+01 1.9500241E-11 2.3108276E-02 0.0000000E+00 0.0000000E+00 + 1.0808325E+01 2.2317922E-14 2.3122195E-02 0.0000000E+00 0.0000000E+00 + 1.0808325E+01 7.3138451E-15 2.3122200E-02 0.0000000E+00 0.0000000E+00 + 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0.0000000E+00 + 2.0870257E+01 4.1244953E-04 7.2999702E-03 0.0000000E+00 0.0000000E+00 + 2.0872371E+01 4.1361813E-04 7.3090788E-03 0.0000000E+00 0.0000000E+00 + 2.4771165E+01 2.4248489E-03 -4.2877497E-04 0.0000000E+00 0.0000000E+00 diff --git a/optados/examples/Si2_PDIS/Si2.pdos_bin b/optados/examples/Si2_PDIS/Si2.pdos_bin new file mode 100755 index 00000000..bc16d56e Binary files /dev/null and b/optados/examples/Si2_PDIS/Si2.pdos_bin differ diff --git a/optados/examples/Si2_PDIS/Si_C18_LDA_OTF.usp b/optados/examples/Si2_PDIS/Si_C18_LDA_OTF.usp new file mode 100755 index 00000000..e3c7b356 --- /dev/null +++ b/optados/examples/Si2_PDIS/Si_C18_LDA_OTF.usp @@ -0,0 +1,25236 @@ +START COMMENT + 136 COARSE + 163 MEDIUM + 190 FINE + 305 EXTREME + + ============================================================ + | Pseudopotential Report - Date of generation 18-07-2020 | + ------------------------------------------------------------ + | Element: Si Ionic charge: 4.00 Level of theory: LDA | + | Atomic Solver: Koelling-Harmon | + | | + | Reference Electronic Structure | + | Orbital Occupation Energy | + | 3s 2.000 -0.400 | + | 3p 2.000 -0.153 | + | | + | Pseudopotential Definition | + | Beta l e Rc scheme norm | + | 1 0 -0.400 1.797 qc 0 | + | 2 0 0.250 1.797 qc 0 | + | 3 1 -0.153 1.797 qc 0 | + | 4 1 0.250 1.797 qc 0 | + | 5 2 0.000 1.797 qc 0 | + | 6 2 0.250 1.797 qc 0 | + | loc 3 0.000 1.797 pn 0 | + | | + | Augmentation charge Rinner = 1.255 | + | Partial core correction Rc = 1.255 | + ------------------------------------------------------------ + | "3|1.8|5|6|7|30:31:32" | + ------------------------------------------------------------ + | Author: Chris J. 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b/optados/examples/Si2_PDOS/Si2.odi old mode 100644 new mode 100755 diff --git a/optados/examples/Si2_PDOS/Si2.param b/optados/examples/Si2_PDOS/Si2.param old mode 100644 new mode 100755 diff --git a/optados/make.system b/optados/make.system old mode 100644 new mode 100755 diff --git a/optados/od2od b/optados/od2od new file mode 100755 index 00000000..fdba16f9 Binary files /dev/null and b/optados/od2od differ diff --git a/optados/optados.x b/optados/optados.x new file mode 100755 index 00000000..f2e6a18f Binary files /dev/null and b/optados/optados.x differ diff --git a/optados/python/Makefile b/optados/python/Makefile old mode 100644 new mode 100755 diff --git a/optados/python/OptaPyDOS-Adaptive_DOS.ipynb b/optados/python/OptaPyDOS-Adaptive_DOS.ipynb old mode 100644 new mode 100755 diff --git a/optados/python/OptaPyDOS-Fixed_DOS.ipynb b/optados/python/OptaPyDOS-Fixed_DOS.ipynb old mode 100644 new mode 100755 diff --git a/optados/python/OptaPyDOS-JDOS.ipynb b/optados/python/OptaPyDOS-JDOS.ipynb old mode 100644 new mode 100755 diff --git a/optados/python/OptaPyDOS-Optics.ipynb b/optados/python/OptaPyDOS-Optics.ipynb old mode 100644 new mode 100755 diff --git a/optados/python/OptaPyDOS.ipynb b/optados/python/OptaPyDOS.ipynb old mode 100644 new mode 100755 diff --git a/optados/python/OptaPyDOS.py b/optados/python/OptaPyDOS.py old mode 100644 new mode 100755 diff --git a/optados/python/OptaPyDOS_Tools.py b/optados/python/OptaPyDOS_Tools.py old mode 100644 new mode 100755 diff --git a/optados/python/kind_map b/optados/python/kind_map old mode 100644 new mode 100755 diff --git a/optados/src/.gitignore b/optados/src/.gitignore deleted file mode 100644 index d514d5bc..00000000 --- a/optados/src/.gitignore +++ /dev/null @@ -1,10 +0,0 @@ -*mod -*.o -optados.gfortran* -optados.ifort* -optados.sun* -optados.nag* -optados.g95* -optados.pgf90* -optados.pathscale* - diff --git a/optados/src/Makefile b/optados/src/Makefile old mode 100644 new mode 100755 index 18c59ff9..eaf880e3 --- a/optados/src/Makefile +++ b/optados/src/Makefile @@ -28,7 +28,7 @@ endif EXTENSION:=.x # Put object names here -OBJS=build.o algorithms.o cell.o comms.o constants.o core.o dos.o dos_utils.o electronic.o io.o jdos.o jdos_utils.o optics.o parameters.o pdos.o pdis.o projection_utils.o xmgrace_utils.o +OBJS=build.o algorithms.o cell.o comms.o constants.o core.o dos.o dos_utils.o electronic.o io.o jdos.o jdos_utils.o optics.o parameters.o pdos.o pdis.o projection_utils.o xmgrace_utils.o photo.o all : optados tools @@ -85,6 +85,9 @@ pdos.o : pdos.F90 projection_utils.o cell.o comms.o constants.o io.o dos.o elect pdis.o : pdis.f90 projection_utils.o cell.o comms.o constants.o io.o dos.o electronic.o ../make.system $(F90) -c $(FFLAGS) $< +photo.o : photo.f90 constants.o io.o electronic.o jdos_utils.o cell.o parameters.o xmgrace_utils.o ../make.system + $(F90) -c $(FFLAGS) $< + projection_utils.o : projection_utils.f90 cell.o comms.o constants.o cell.o electronic.o io.o parameters.o ../make.system $(F90) -c $(FFLAGS) $< diff --git a/optados/src/algorithms.f90 b/optados/src/algorithms.f90 old mode 100644 new mode 100755 index 593eb8a7..3cb92c76 --- a/optados/src/algorithms.f90 +++ b/optados/src/algorithms.f90 @@ -43,6 +43,8 @@ module od_algorithms public :: utility_lowercase public :: utility_cart_to_frac public :: utility_frac_to_cart + public :: utility_reciprocal_frac_to_cart + public :: utility_reciprocal_cart_to_frac public :: channel_to_am public :: algorithms_erf public :: algor_dist_array @@ -223,6 +225,59 @@ subroutine utility_frac_to_cart(frac, cart, real_lat) end subroutine utility_frac_to_cart + !=================================================================== + subroutine utility_reciprocal_frac_to_cart(frac_rec,cart_rec,recip_lattice) + !==================================================================! + ! ! + ! Convert k points from fractional to Cartesian coordinates ! + ! ! + !=================================================================== + + implicit none + + real(kind=dp), intent(in) :: recip_lattice(3,3) + real(kind=dp), intent(in) :: frac_rec(3) + real(kind=dp), intent(out) :: cart_rec(3) + + integer :: i + + do i=1,3 + cart_rec(i)=recip_lattice(1,i)*frac_rec(1) + recip_lattice(2,i)*frac_rec(2) + recip_lattice(3,i)*frac_rec(3) + end do + + return + + + end subroutine utility_reciprocal_frac_to_cart + + !=================================================================== + subroutine utility_reciprocal_cart_to_frac(cart,frac,real_lattice) + !==================================================================! + ! ! + ! Convert from fractional to Cartesian coordinates in reicprocal ! + ! ! + !=================================================================== + use od_constants, only : twopi + implicit none + + real(kind=dp), intent(in) :: real_lattice(3,3) + real(kind=dp), intent(out) :: frac(3) + real(kind=dp), intent(in) :: cart(3) + + integer :: i + + do i=1,3 + frac(i)=real_lattice(1,i)*cart(1) + real_lattice(2,i)*cart(2) + real_lattice(3,i)*cart(3) + + end do + + frac=frac/twopi + + + return + + end subroutine utility_reciprocal_cart_to_frac + !=================================================================== subroutine utility_cart_to_frac(cart, frac, recip_lat) !==================================================================! @@ -249,6 +304,8 @@ subroutine utility_cart_to_frac(cart, frac, recip_lat) end subroutine utility_cart_to_frac + + function algorithms_erf(x) ! Calculate the error function ! From the NSWC Mathematics Subroutine Library diff --git a/optados/src/build.f90 b/optados/src/build.f90 new file mode 100755 index 00000000..bfaf86e0 --- /dev/null +++ b/optados/src/build.f90 @@ -0,0 +1,17 @@ +module od_build + implicit none + + private ! unless otherwise stated + + type, public :: build_info_type + character(len=20) :: build='' + character(len=20) :: compiler='gfortran' + character(len=20) :: build_type='fast' + character(len=20) :: comms_arch='serial' + character(len=20) :: source_time='' + character(len=20) :: source_date='' + character(len=20) :: compile_date='Thu 16 Jul 2020' + character(len=20) :: compile_time='11:48 CEST' + end type build_info_type + type(build_info_type), public, save :: build_info +endmodule od_build diff --git a/optados/src/cell.f90 b/optados/src/cell.f90 old mode 100644 new mode 100755 index 6e14925c..ef5ae18a --- a/optados/src/cell.f90 +++ b/optados/src/cell.f90 @@ -1,9 +1,9 @@ -! + ! This file is part of OptaDOS ! -! OptaDOS - For obtaining electronic structure properties based on +! OptaDOS - For obtaining electronic structure properties based on ! integrations over the Brillouin zone -! Copyright (C) 2011 Andrew J. Morris, R. J. Nicholls, C. J. Pickard +! Copyright (C) 2011 Andrew J. Morris, R. J. Nicholls, C. J. Pickard ! and J. R. Yates ! ! This program is free software: you can redistribute it and/or modify @@ -33,42 +33,46 @@ ! Written by Andrew Morris (So far) 11/10/2010 ! !=========================================================================! module od_cell - use od_constants, only: dp - use od_io, only: maxlen + use od_constants,only : dp + use od_io, only : maxlen implicit none private !-------------------------------------------------------------------------! ! R E A L S P A C E V A R I A B L E S - real(kind=dp), public, save :: real_lattice(1:3, 1:3) - real(kind=dp), public, save :: recip_lattice(1:3, 1:3) + real(kind=dp), public, save :: real_lattice(1:3,1:3) + real(kind=dp), public, save :: recip_lattice(1:3,1:3) real(kind=dp), public, save :: cell_volume !-------------------------------------------------------------------------! + !-------------------------------------------------------------------------! ! R E C I P R O C A L S P A C E V A R I A B L E S - real(kind=dp), allocatable, public, save :: kpoint_r(:, :) - real(kind=dp), allocatable, public, save :: kpoint_r_cart(:, :) + real(kind=dp), allocatable, public, save :: kpoint_r(:,:) + real(kind=dp), allocatable, public, save :: kpoint_r_cart(:,:) real(kind=dp), allocatable, public, save :: kpoint_weight(:) - integer, allocatable, public, save :: num_kpoints_on_node(:) + integer, allocatable,public, save :: num_kpoints_on_node(:) - integer, public, save :: nkpoints + + integer, public, save :: nkpoints integer, public, save :: kpoint_grid_dim(3) - + !-------------------------------------------------------------------------! ! Symmetry Operations integer, public, save :: num_crystal_symmetry_operations - real(kind=dp), allocatable, public, save :: crystal_symmetry_disps(:, :) - real(kind=dp), allocatable, public, save :: crystal_symmetry_operations(:, :, :) - - ! Atom sites - real(kind=dp), allocatable, public, save :: atoms_pos_frac(:, :, :) - real(kind=dp), allocatable, public, save :: atoms_pos_cart(:, :, :) - integer, allocatable, public, save :: atoms_species_num(:) - character(len=maxlen), allocatable, public, save :: atoms_label(:) - character(len=2), allocatable, public, save :: atoms_symbol(:) - integer, public, save :: num_atoms - integer, public, save :: num_species + real(kind=dp), allocatable, public, save :: crystal_symmetry_disps(:,:) + real(kind=dp), allocatable, public, save :: crystal_symmetry_operations(:,:,:) + + ! Atom sites + real(kind=dp), allocatable, public, save :: atoms_pos_frac(:,:,:) + real(kind=dp), allocatable, public, save :: atoms_pos_cart(:,:,:) + real(kind=dp), allocatable, public, save :: atoms_pos_cart_photo(:,:) + integer, allocatable, public, save :: atoms_species_num(:) + character(len=maxlen), allocatable, public, save :: atoms_label(:) + character(len=2), allocatable, public, save :: atoms_symbol(:) + integer, public, save :: num_atoms + integer, public, save :: num_species + character(len=maxlen),allocatable, public, save :: atoms_label_tmp(:) !-------------------------------------------------------------------------! ! G L O B A L L Y A V A I L A B L E F U N C T I O N S @@ -79,244 +83,161 @@ module od_cell public :: cell_read_cell public :: cell_get_symmetry public :: cell_dist + public :: cell_get_real_lattice + public :: cell_calc_kpoint_r_cart !-------------------------------------------------------------------------! contains - !=========================================================================! - subroutine cell_find_MP_grid(kpoints, num_kpts, kpoint_grid_dim, kpoint_offset) - ! WARNING the kpoint_offset is only +/- the true kpoint offset. We need to + + !=========================================================================! + subroutine cell_find_MP_grid(kpoints,num_kpts,kpoint_grid_dim,kpoint_offset) + ! WARNING the kpoint_offset is only +/- the true kpoint offset. We need to ! do some more work to find out its sign ! A J Morris 29th September 2011 - !=========================================================================! - use od_io, only: io_error, stdout + !=========================================================================! + use od_io, only: io_error implicit none - integer, intent(out):: kpoint_grid_dim(1:3) - integer, intent(in) :: num_kpts - real(kind=dp), intent(in) :: kpoints(1:3, 1:num_kpts) - real(kind=dp), intent(out), optional :: kpoint_offset(1:3) - real(kind=dp) :: kpoint_TR(1:3, 1:num_kpts*2) - real(kind=dp) :: unique_kpoints(1:3, num_kpts*2) - integer :: nunique_kpoints, iunique_kpoints - integer :: ikpt, idim, jkpt, i + integer, intent(out):: kpoint_grid_dim(1:3) + integer, intent(in) :: num_kpts + real(kind=dp),intent(in) :: kpoints(1:3,1:num_kpts) + real(kind=dp),intent(out),optional :: kpoint_offset(1:3) + real(kind=dp) :: kpoint_TR(1:3,1:num_kpts*2) + real(kind=dp) :: unique_kpoints(1:3,num_kpts*2) + integer :: nunique_kpoints,iunique_kpoints + integer :: ikpt,idim,jkpt,i real(kind=dp) :: subtraction_tol, min_img, min_img2 - real(kind=dp) :: min_img3, image, min_img_tol - - integer :: iprint = 1 ! We can't use the global iprint as it's higher that this - ! in the module heirarchy. - - ! Before time reversal symmetry we could any combintaion of kpoints - !--------------------X------------- - ! 0.25 - - ! We apply TR to make we have a complete set (and add periodic images) - !------X------X------X------X------ - ! -0.75 -0.25 0.25 0.75 - ! - ! In this case the answer is easy. The minimim image is 0.5. Hence the grid is - ! 1/0.5 = 2x MP. - - ! However the fun comes when shifts are applied. In this case applying TR makes - ! things more complicated. Consider the same grid with a +ve 0.05 shift. - ! - ! Now CASTEP had to give us more kpoints - !------------------X------X------ - ! 0.20 0.70 - ! - ! We couldn't know that an offset had been applied so we appy TR and get - ! -0.70 -0.20 0.30 0.80 - !----X-X-----X-X----X-X----X-X---- - ! -0.80 -0.30 0.20 0.70 - ! - ! Hence now the 1st minimum image is 0.10, double the offset - ! the 2nd " " is 0.40 - ! the 3rd " " is 0.50 the reciprocal of the MP grid - - ! One can now image the case where the offset is 3/(4n) where n is the MP grid number. - ! in this case 3/8=0.375 - ! (shifted -0.75) (shifted -0.25) - !------------------------X-------------X------------------------- - ! -0.375 0.125 - ! - ! After TR - ! -0.125 0.375 - !------------------------X-----X------X-----X-------------------- - ! -0.375 0.125 - ! - ! So these are all equally spaced so algorithm sees this like the first example, easy, 0.25. Hence - ! grid is 1/0.25 = 4x MP. Wrong! - ! - ! This is a known bug -- and without having the symmetry ops, we can't build the shifted 2xMP grid to - ! show that it is not a 4x MP. AJM 15/9/2014 + real(kind=dp) :: min_img3,image, min_img_tol ! When two numbers are the same - subtraction_tol = epsilon(subtraction_tol) + subtraction_tol=epsilon(subtraction_tol) !write(*,*) "subtraction_tol=", subtraction_tol ! When one number is larger than another one - min_img_tol = 0.000001_dp - - if (iprint > 3) then - write (stdout, *) - write (stdout, *) "+----------------------------------------------------------------------------+" - write (stdout, *) " MP grid finder " - write (stdout, *) - write (stdout, *) " Kpoints found:", num_kpts - endif + min_img_tol=0.000001_dp ! Add time reversal - kpoint_TR(1:3, 1:num_kpts) = kpoints(1:3, 1:num_kpts) - kpoint_TR(1:3, num_kpts + 1:num_kpts*2) = -kpoints(1:3, 1:num_kpts) - - ! Act on each dimension independently - do idim = 1, 3 - ! Fold all kpoints between (-0.5,0.5] - do ikpt = 1, num_kpts*2 - kpoint_TR(idim, ikpt) = kpoint_TR(idim, ikpt) - floor(kpoint_TR(idim, ikpt) + 0.5_dp) - enddo + kpoint_TR(1:3,1:num_kpts) = kpoints(1:3,1:num_kpts) + kpoint_TR(1:3,num_kpts+1:num_kpts*2)=-kpoints(1:3,1:num_kpts) + + ! Act on each dimension independently + do idim=1,3 + ! Fold all kpoints between (-0.5,0.5] + do ikpt=1,num_kpts*2 + kpoint_TR(idim,ikpt)=kpoint_TR(idim,ikpt)-floor(kpoint_TR(idim,ikpt)+0.5_dp) + enddo enddo - unique_kpoints = 0.0_dp - - over_dim: do idim = 1, 3 - ! Make unique - if (iprint > 3) write (stdout, *) " ----- Dimension ", idim, " -----" - - nunique_kpoints = 1 - unique_kpoints(idim, 1) = kpoint_TR(idim, 1) - - over_kpts: do ikpt = 2, 2*num_kpts - do iunique_kpoints = 1, nunique_kpoints - if (abs(unique_kpoints(idim, iunique_kpoints) - kpoint_TR(idim, ikpt)) .le. subtraction_tol) then - !We've seen this before - cycle over_kpts - endif - enddo - ! If we ended up here then, this is new - nunique_kpoints = nunique_kpoints + 1 - if (iprint > 3) write (stdout, *) " ikpt= ", ikpt, "nunique_kpoints= ", nunique_kpoints - unique_kpoints(idim, nunique_kpoints) = kpoint_TR(idim, ikpt) - end do over_kpts - - if (iprint > 3) write (stdout, *) " Number of unique kpoints:", nunique_kpoints + unique_kpoints=0.0_dp + + over_dim: do idim=1,3 + ! Make unique + nunique_kpoints=1 + unique_kpoints(idim,1)=kpoint_TR(idim,1) + + over_kpts: do ikpt=2,2*num_kpts + do iunique_kpoints=1,nunique_kpoints + if(abs(unique_kpoints(idim,iunique_kpoints)-kpoint_TR(idim,ikpt)).le.subtraction_tol) then + !We've seen this before + cycle over_kpts + endif + enddo + ! If we ended up here then, this is new + nunique_kpoints=nunique_kpoints+1 + ! write(*,*) "ikpt= ",ikpt, "nunique_kpoints= ", nunique_kpoints + unique_kpoints(idim,nunique_kpoints)=kpoint_TR(idim,ikpt) + end do over_kpts ! write(*,*) "------------------------ KPOINTS IN+TR+FOLDING+UNIQUE -----------" ! do i=1,nunique_kpoints ! write(*,*) i, idim, unique_kpoints(idim,i) ! enddo ! write(*,*) "-----------------------------------------------------------" - if (iprint > 3) write (stdout, *) " Looking for special cases for dimension:", idim - - ! Look at special cases. These are largely necessary because the general finder needs to get to - ! second nearest neighbour before it can work correctly. Except in the case of - if (nunique_kpoints == 1) then - ! There is only 1 k-point - ! The shift is it's position (either 0 or 0.5) - if (present(kpoint_offset)) kpoint_offset(idim) = unique_kpoints(idim, 1) - kpoint_grid_dim(idim) = 1 - cycle over_dim - elseif (nunique_kpoints == 2) then - min_img = abs(unique_kpoints(idim, 1) - unique_kpoints(idim, 2)) - if (abs(min_img - 0.5_dp) .le. min_img_tol) then - ! If the 1stMI is 0.5 then there are 2 k-points - ! The shift is it's position (either 0 or 0.25) - if (present(kpoint_offset)) kpoint_offset(idim) = unique_kpoints(idim, 1) - kpoint_grid_dim(idim) = 2 + + ! Look at special cases + if(nunique_kpoints==1) then + ! There is only 1 k-point + ! The shift is it's position (either 0 or 0.5) + if(present(kpoint_offset)) kpoint_offset(idim)=unique_kpoints(idim,1) + kpoint_grid_dim(idim)=1 cycle over_dim - else - ! If the 1stMI .ne.0.5 then there is 1 kpoint - ! It's offset is min_img/2 - if (present(kpoint_offset)) kpoint_offset(idim) = min_img/2 - kpoint_grid_dim(idim) = 1 + elseif(nunique_kpoints==2) then + min_img=abs(unique_kpoints(idim,1)-unique_kpoints(idim,2)) + if(abs(min_img-0.5_dp).le.min_img_tol) then + ! If the 1stMI is 0.5 then there are 2 k-points + ! The shift is it's position (either 0 or 0.25) + if(present(kpoint_offset)) kpoint_offset(idim)=unique_kpoints(idim,1) + kpoint_grid_dim(idim)=2 + cycle over_dim + else + ! If the 1stMI .ne.0.5 then there is 1 kpoint + ! It's offset is min_img/2 + if(present(kpoint_offset)) kpoint_offset(idim)=min_img/2 + kpoint_grid_dim(idim)=1 + cycle over_dim + endif + elseif(nunique_kpoints==3) then + ! This is the case of a MP3 grid with a point at Gamma + if(present(kpoint_offset)) kpoint_offset(idim)=0.0_dp + kpoint_grid_dim(idim)=3 cycle over_dim - endif - elseif (nunique_kpoints == 3) then - ! This is the case of a MP3 grid with a point at Gamma - !! AJM COMMENTED OUT AS A TEST AGAINST - !! HEXAGONAL CELLS - ! if(present(kpoint_offset)) kpoint_offset(idim)=0.0_dp - ! kpoint_grid_dim(idim)=3 - ! cycle over_dim - continue - endif - - if (iprint > 3) write (stdout, *) " Left the special-case kpoint finder for dimension:", idim - if (iprint > 3) write (stdout, *) " Now trying to use the general solver..." - - ! Get 1st, 2nd and 3rd minimum images - ! Get 1st min image - min_img = huge(min_img) - do ikpt = 1, nunique_kpoints - do jkpt = ikpt + 1, nunique_kpoints - image = abs(unique_kpoints(idim, ikpt) - unique_kpoints(idim, jkpt)) - if (image < min_img) min_img = image - enddo - enddo - if (abs(min_img - huge(min_img)) .le. subtraction_tol) & - & call io_error('cell_find_MP_grid: Failed to find a 1st min image') - - ! Get 2nd min image - min_img2 = huge(min_img2) - do ikpt = 1, nunique_kpoints - do jkpt = ikpt, nunique_kpoints - image = abs(unique_kpoints(idim, ikpt) - unique_kpoints(idim, jkpt)) - if ((image < min_img2) .and. image > min_img + min_img_tol) min_img2 = image - enddo - enddo - if (abs(min_img2 - huge(min_img2)) .le. subtraction_tol) & - & call io_error('cell_find_MP_grid: Failed to find a 2nd min image') - - ! Get 3rd min image - min_img3 = huge(min_img3) - do ikpt = 1, nunique_kpoints - do jkpt = ikpt, nunique_kpoints - image = abs(unique_kpoints(idim, ikpt) - unique_kpoints(idim, jkpt)) - if ((image < min_img3) .and. image > min_img2 + min_img_tol) min_img3 = image - enddo - enddo - if (abs(min_img3 - huge(min_img3)) .le. subtraction_tol) then - ! It's possible in CASTEP 6 and 7 to have 3 kpoints only for a 5 MP grid - ! the specieal case solver then got confused. - if (abs(2.0_dp*min_img - min_img2) < min_img_tol) then - ! If 1stMI==2ndMI then 1/1stMP is the grid density and we're still ok. Carry on. - ! we'll catch this scenario further down the code. - if (iprint > 3) write (stdout, *) " Couldn't find a third minimum image, but since we don't think" - if (iprint > 3) write (stdout, *) " there's an offset, it looks like a", 1.0_dp/min_img, " kpoint grid" - continue - else - call io_error('cell_find_MP_grid: Failed to find a 3rd min image') - endif - endif - - if (iprint > 3) then - write (stdout, *) " Min images for dimension:", idim - write (stdout, *) " 1st:", min_img - write (stdout, *) " 2nd:", min_img2 - write (stdout, *) " 3rd:", min_img3 - write (stdout, *) " 1st^-1:", 1.0_dp/min_img - endif - - if (abs(2.0_dp*min_img - min_img2) < min_img_tol) then - ! If 1stMI==2ndMI then 1/1stMP is the grid density - if (present(kpoint_offset)) kpoint_offset(idim) = 0.0_dp - kpoint_grid_dim(idim) = int(1.0_dp/min_img) - ! WARNING could also have a shifted grid with a perfect shift 3/(4n) - ! this would be a known bug - else - ! If 1stMI.ne.2ndMI then 1/3rdMP is the grid density - ! and 1stMI/2 is the shift - if (present(kpoint_offset)) kpoint_offset(idim) = min_img/2.0_dp - kpoint_grid_dim(idim) = int(1.0_dp/min_img3) - endif - + endif + + + ! Get 1st, 2nd and 3rd minimum images + ! Get 1st min image + min_img=huge(min_img) + do ikpt=1,nunique_kpoints + do jkpt=ikpt+1,nunique_kpoints + image=abs(unique_kpoints(idim,ikpt)-unique_kpoints(idim,jkpt)) + if(imagemin_img+ min_img_tol) min_img2=image + enddo + enddo + if(abs(min_img2-huge(min_img2)).le.subtraction_tol) & + & call io_error('cell_find_MP_grid: Failed to find a 2nd min image') + + ! Get 3rd min image + min_img3=huge(min_img3) + do ikpt=1,nunique_kpoints + do jkpt=ikpt,nunique_kpoints + image=abs(unique_kpoints(idim,ikpt)-unique_kpoints(idim,jkpt)) + if((imagemin_img2+ min_img_tol) min_img3=image + enddo + enddo + if(abs(min_img3-huge(min_img3)).le.subtraction_tol) & + & call io_error('cell_find_MP_grid: Failed to find a 3rd min image') + + ! write(*,*) "Images", min_img, min_img2, min_img3, 1.0_dp/min_img + + if(abs( 2.0_dp*min_img-min_img2) 0) then - allocate (crystal_symmetry_operations(3, 3, num_crystal_symmetry_operations), stat=ierr) - if (ierr /= 0) call io_error(" Error : cannot allocate crystal_symmetry_operations in cell_get_symmetry") - allocate (crystal_symmetry_disps(3, num_crystal_symmetry_operations), stat=ierr) - if (ierr /= 0) call io_error(" Error : cannot allocate crystal_symmetry_disps in cell_get_symmetry") - read (sym_file) crystal_symmetry_operations - read (sym_file) crystal_symmetry_disps - end if + if(on_root) then + open(unit=sym_file,file=sym_filename,form='unformatted',err=100,status='old') + + read(sym_file)num_crystal_symmetry_operations + if(num_crystal_symmetry_operations > 0)then + allocate(crystal_symmetry_operations(3,3,num_crystal_symmetry_operations),stat=ierr) + if(ierr/=0) call io_error(" Error : cannot allocate crystal_symmetry_operations in cell_get_symmetry") + allocate(crystal_symmetry_disps(3,num_crystal_symmetry_operations),stat=ierr) + if(ierr/=0) call io_error(" Error : cannot allocate crystal_symmetry_disps in cell_get_symmetry") + read(sym_file)crystal_symmetry_operations + read(sym_file)crystal_symmetry_disps + end if endif - call comms_bcast(num_crystal_symmetry_operations, 1) - if (num_crystal_symmetry_operations > 0) then - if (.not. on_root) then - allocate (crystal_symmetry_operations(3, 3, num_crystal_symmetry_operations), stat=ierr) - if (ierr /= 0) call io_error(" Error : cannot allocate crystal_symmetry_operations in cell_get_symmetry") - allocate (crystal_symmetry_disps(3, num_crystal_symmetry_operations), stat=ierr) - if (ierr /= 0) call io_error(" Error : cannot allocate crystal_symmetry_disps in cell_get_symmetry") - endif - call comms_bcast(crystal_symmetry_operations(1, 1, 1), 9*num_crystal_symmetry_operations) - call comms_bcast(crystal_symmetry_disps(1, 1), 3*num_crystal_symmetry_operations) + call comms_bcast(num_crystal_symmetry_operations,1) + if(num_crystal_symmetry_operations>0) then + if(.not. on_root) then + allocate(crystal_symmetry_operations(3,3,num_crystal_symmetry_operations),stat=ierr) + if(ierr/=0) call io_error(" Error : cannot allocate crystal_symmetry_operations in cell_get_symmetry") + allocate(crystal_symmetry_disps(3,num_crystal_symmetry_operations),stat=ierr) + if(ierr/=0) call io_error(" Error : cannot allocate crystal_symmetry_disps in cell_get_symmetry") + endif + call comms_bcast(crystal_symmetry_operations(1,1,1),9*num_crystal_symmetry_operations) + call comms_bcast(crystal_symmetry_disps(1,1),3*num_crystal_symmetry_operations) end if - return + return + +100 call io_error('Error: Problem opening sym file in cell_get_symmetry') -100 call io_error('Error: Problem opening sym file in cell_get_symmetry') end subroutine cell_get_symmetry - !=========================================================================! - !=========================================================================! subroutine cell_read_cell - !=========================================================================! - use od_constants, only: bohr2ang - use od_io, only: io_file_unit, io_error, seedname, maxlen - use od_algorithms, only: utility_cart_to_frac, utility_frac_to_cart, utility_lowercase + use od_constants, only : bohr2ang + use od_io, only : io_file_unit, io_error, seedname, maxlen + use od_algorithms,only : utility_cart_to_frac, utility_frac_to_cart, utility_lowercase implicit none - real(kind=dp), allocatable :: atoms_pos_frac_tmp(:, :) - real(kind=dp), allocatable :: atoms_pos_cart_tmp(:, :) + real(kind=dp),allocatable :: atoms_pos_frac_tmp(:,:) + real(kind=dp),allocatable :: atoms_pos_cart_tmp(:,:) character(len=20) :: keyword - integer :: in, in1, in2, ins, ine, loop, i, line_e, line_s, counter, tot_num_lines - integer :: loop2, max_sites, ierr, ic, num_lines, line_counter, in_unit - logical :: found_e, found_s, frac + integer :: in,in1,in2,ins,ine,loop,i,line_e,line_s,counter,tot_num_lines + integer :: loop2,max_sites,ierr,ic,num_lines,line_counter,in_unit + logical :: found_e,found_s,frac character(len=maxlen) :: dummy - character(len=maxlen), allocatable :: ctemp(:) - character(len=maxlen), allocatable :: atoms_label_tmp(:) + character(len=maxlen),allocatable :: ctemp(:) logical :: lconvert character(len=maxlen), allocatable :: in_data(:) + ! read in the cell file ! count the lines - in_unit = io_file_unit() - open (in_unit, file=trim(seedname)//'-out.cell', form='formatted', status='old', err=101) + in_unit=io_file_unit( ) + open (in_unit, file=trim(seedname)//'-out.cell',form='formatted',status='old',err=101) - num_lines = 0; tot_num_lines = 0 + num_lines=0;tot_num_lines=0 do - read (in_unit, '(a)', iostat=ierr, err=200, end=210) dummy - dummy = adjustl(dummy) - tot_num_lines = tot_num_lines + 1 - if (.not. dummy(1:1) == '!' .and. .not. dummy(1:1) == '#') then - if (len(trim(dummy)) > 0) num_lines = num_lines + 1 - endif + read(in_unit, '(a)', iostat = ierr, err= 200, end =210 ) dummy + dummy=adjustl(dummy) + tot_num_lines=tot_num_lines+1 + if( .not.dummy(1:1)=='!' .and. .not. dummy(1:1)=='#' ) then + if(len(trim(dummy)) > 0 ) num_lines=num_lines+1 + endif end do 101 call io_error('Error: Problem opening input file '//trim(seedname)//'-out.cell') 200 call io_error('Error: Problem reading input file '//trim(seedname)//'-out.cell') 210 continue - rewind (in_unit) + rewind(in_unit) ! now read in for real - ignoring comments - allocate (in_data(num_lines), stat=ierr) - if (ierr /= 0) call io_error('Error allocating in_data in cell_get_atoms') - - line_counter = 0 - do loop = 1, tot_num_lines - read (in_unit, '(a)', iostat=ierr, err=200) dummy - dummy = utility_lowercase(dummy) - dummy = adjustl(dummy) - if (dummy(1:1) == '!' .or. dummy(1:1) == '#') cycle - if (len(trim(dummy)) == 0) cycle - line_counter = line_counter + 1 - in1 = index(dummy, '!') - in2 = index(dummy, '#') - if (in1 == 0 .and. in2 == 0) in_data(line_counter) = dummy - if (in1 == 0 .and. in2 > 0) in_data(line_counter) = dummy(:in2 - 1) - if (in2 == 0 .and. in1 > 0) in_data(line_counter) = dummy(:in1 - 1) - if (in2 > 0 .and. in1 > 0) in_data(line_counter) = dummy(:min(in1, in2) - 1) + allocate(in_data(num_lines),stat=ierr) + if (ierr/=0) call io_error('Error allocating in_data in cell_get_atoms') + + line_counter=0 + do loop=1,tot_num_lines + read(in_unit, '(a)', iostat = ierr, err= 200 ) dummy + dummy=utility_lowercase(dummy) + dummy=adjustl(dummy) + if( dummy(1:1)=='!' .or. dummy(1:1)=='#' ) cycle + if(len(trim(dummy)) == 0 ) cycle + line_counter=line_counter+1 + in1=index(dummy,'!') + in2=index(dummy,'#') + if(in1==0 .and. in2==0) in_data(line_counter)=dummy + if(in1==0 .and. in2>0 ) in_data(line_counter)=dummy(:in2-1) + if(in2==0 .and. in1>0 ) in_data(line_counter)=dummy(:in1-1) + if(in2>0 .and. in1>0 ) in_data(line_counter)=dummy(:min(in1,in2)-1) end do - close (in_unit) + close(in_unit) ! let's look for the atoms block (remember everything is lower case) - keyword = 'positions' - - found_s = .false. - do loop = 1, num_lines - ins = index(in_data(loop), trim(keyword)) - if (ins == 0) cycle - in = index(in_data(loop), '%block') - if (in == 0 .or. in > 1) cycle - if (index(in_data(loop), 'frac') > 0) then - frac = .true. - elseif (index(in_data(loop), 'abs') > 0) then - frac = .false. - else - cycle - endif - line_s = loop - if (found_s) then - call io_error('Error: Found %block'//trim(keyword)//' more than once in cell file') - endif - found_s = .true. + keyword='positions' + + found_s=.false. + do loop=1,num_lines + ins=index(in_data(loop),trim(keyword)) + if (ins==0 ) cycle + in=index(in_data(loop),'%block') + if (in==0 .or. in>1) cycle + if(index(in_data(loop),'frac')>0) then + frac=.true. + elseif(index(in_data(loop),'abs')>0) then + frac=.false. + else + cycle + endif + line_s=loop + if (found_s) then + call io_error('Error: Found %block'//trim(keyword)//' more than once in cell file') + endif + found_s=.true. end do - if (frac) then - keyword = 'positions_frac' + if(frac) then + keyword='positions_frac' else - keyword = 'positions_abs' + keyword='positions_abs' end if - found_e = .false. - do loop = 1, num_lines - ine = index(in_data(loop), trim(keyword)) - if (ine == 0) cycle - in = index(in_data(loop), '%endblock') - if (in == 0 .or. in > 1) cycle - line_e = loop - if (found_e) then - call io_error('Error: Found %block'//trim(keyword)//' more than once in cell file') - endif - found_e = .true. + found_e=.false. + do loop=1,num_lines + ine=index(in_data(loop),trim(keyword)) + if (ine==0 ) cycle + in=index(in_data(loop),'%endblock') + if (in==0 .or. in>1) cycle + line_e=loop + if (found_e) then + call io_error('Error: Found %block'//trim(keyword)//' more than once in cell file') + endif + found_e=.true. end do - if (.not. found_e) then - call io_error('Error: Found %block'//trim(keyword)//' but no %endblock'//trim(keyword)//' in cell file') + if(.not. found_e) then + call io_error('Error: Found %block'//trim(keyword)//' but no %endblock'//trim(keyword)//' in cell file') end if - if (line_e <= line_s) then - call io_error('Error: %endblock'//trim(keyword)//' comes before %block'//trim(keyword)//' in input file') + if(line_e<=line_s) then + call io_error('Error: %endblock'//trim(keyword)//' comes before %block'//trim(keyword)//' in input file') end if ! now we know where the atoms block is - lconvert = .false. - dummy = in_data(line_s + 1) - if (index(dummy, 'ang') .ne. 0) then - lconvert = .false. - line_s = line_s + 1 - elseif (index(dummy, 'bohr') .ne. 0) then - lconvert = .true. - line_s = line_s + 1 + lconvert=.false. + dummy=in_data(line_s+1) + if ( index(dummy,'ang').ne.0 ) then + lconvert=.false. + line_s=line_s+1 + elseif ( index(dummy,'bohr').ne.0 ) then + lconvert=.true. + line_s=line_s+1 endif - num_atoms = line_e - 1 - (line_s + 1) + 1 - allocate (atoms_pos_frac_tmp(3, num_atoms), stat=ierr) - if (ierr /= 0) call io_error('Error allocating atoms_pos_frac_tmp in cell_get_atoms') - allocate (atoms_pos_cart_tmp(3, num_atoms), stat=ierr) - if (ierr /= 0) call io_error('Error allocating atoms_pos_cart_tmp in cell_get_atoms') - allocate (ctemp(num_atoms), stat=ierr) - if (ierr /= 0) call io_error('Error allocating ctemp in cell_get_atoms') - allocate (atoms_label_tmp(num_atoms), stat=ierr) - if (ierr /= 0) call io_error('Error allocating atoms_label_tmp in cell_get_atoms') - - counter = 0 - do loop = line_s + 1, line_e - 1 - dummy = in_data(loop) - counter = counter + 1 - if (frac) then - read (dummy, *, err=240, end=240) atoms_label_tmp(counter), (atoms_pos_frac_tmp(i, counter), i=1, 3) - else - read (dummy, *, err=240, end=240) atoms_label_tmp(counter), (atoms_pos_cart_tmp(i, counter), i=1, 3) - end if + num_atoms=line_e-1-(line_s+1)+1 + allocate(atoms_pos_frac_tmp(3,num_atoms),stat=ierr) + if (ierr/=0) call io_error('Error allocating atoms_pos_frac_tmp in cell_get_atoms') + allocate(atoms_pos_cart_tmp(3,num_atoms),stat=ierr) + if (ierr/=0) call io_error('Error allocating atoms_pos_cart_tmp in cell_get_atoms') + allocate(ctemp(num_atoms),stat=ierr) + if (ierr/=0) call io_error('Error allocating ctemp in cell_get_atoms') + allocate(atoms_label_tmp(num_atoms),stat=ierr) + if (ierr/=0) call io_error('Error allocating atoms_label_tmp in cell_get_atoms') + + + + counter=0 + do loop=line_s+1,line_e-1 + dummy=in_data(loop) + counter=counter+1 + if(frac) then + read(dummy,*,err=240,end=240) atoms_label_tmp(counter),(atoms_pos_frac_tmp(i,counter),i=1,3) + else + read(dummy,*,err=240,end=240) atoms_label_tmp(counter),(atoms_pos_cart_tmp(i,counter),i=1,3) + end if end do if (lconvert) then - atoms_pos_cart_tmp = atoms_pos_cart_tmp*bohr2ang + atoms_pos_cart_tmp = atoms_pos_cart_tmp*bohr2ang end if - if (frac) then - do loop = 1, num_atoms - call utility_frac_to_cart(atoms_pos_frac_tmp(:, loop), atoms_pos_cart_tmp(:, loop), real_lattice) - end do + call cell_get_real_lattice + if(frac) then + do loop=1,num_atoms + call utility_frac_to_cart (atoms_pos_frac_tmp(:,loop),atoms_pos_cart_tmp(:,loop),real_lattice) + + end do else - do loop = 1, num_atoms - call utility_cart_to_frac(atoms_pos_cart_tmp(:, loop), atoms_pos_frac_tmp(:, loop), recip_lattice) - end do + do loop=1,num_atoms + call utility_cart_to_frac (atoms_pos_cart_tmp(:,loop),atoms_pos_frac_tmp(:,loop),recip_lattice) + end do end if ! Now we sort the data into the proper structures - num_species = 1 - ctemp(1) = atoms_label_tmp(1) - do loop = 2, num_atoms - do loop2 = 1, loop - 1 - if (trim(atoms_label_tmp(loop)) == trim(atoms_label_tmp(loop2))) exit - if (loop2 == loop - 1) then - num_species = num_species + 1 - ctemp(num_species) = atoms_label_tmp(loop) - end if - end do + num_species=1 + ctemp(1)=atoms_label_tmp(1) + do loop=2,num_atoms + do loop2=1,loop-1 + if( trim(atoms_label_tmp(loop))==trim(atoms_label_tmp(loop2) )) exit + if (loop2==loop-1) then + num_species=num_species+1 + ctemp(num_species)=atoms_label_tmp(loop) + end if + end do end do - allocate (atoms_species_num(num_species), stat=ierr) - if (ierr /= 0) call io_error('Error allocating atoms_species_num in cell_get_atoms') - allocate (atoms_label(num_species), stat=ierr) - if (ierr /= 0) call io_error('Error allocating atoms_label in cell_get_atoms') - allocate (atoms_symbol(num_species), stat=ierr) - if (ierr /= 0) call io_error('Error allocating atoms_symbol in cell_get_atoms') - atoms_species_num(:) = 0 - - do loop = 1, num_species - atoms_label(loop) = ctemp(loop) - do loop2 = 1, num_atoms - if (trim(atoms_label(loop)) == trim(atoms_label_tmp(loop2))) then - atoms_species_num(loop) = atoms_species_num(loop) + 1 - end if - end do + allocate(atoms_species_num(num_species),stat=ierr) + if (ierr/=0) call io_error('Error allocating atoms_species_num in cell_get_atoms') + allocate(atoms_label(num_species),stat=ierr) + if (ierr/=0) call io_error('Error allocating atoms_label in cell_get_atoms') + allocate(atoms_symbol(num_species),stat=ierr) + if (ierr/=0) call io_error('Error allocating atoms_symbol in cell_get_atoms') + atoms_species_num(:)=0 + + do loop=1,num_species + atoms_label(loop)=ctemp(loop) + do loop2=1,num_atoms + if( trim(atoms_label(loop))==trim(atoms_label_tmp(loop2) )) then + atoms_species_num(loop)=atoms_species_num(loop)+1 + end if + end do end do - max_sites = maxval(atoms_species_num) - allocate (atoms_pos_frac(3, max_sites, num_species), stat=ierr) - if (ierr /= 0) call io_error('Error allocating atoms_pos_frac in cell_get_atoms') - allocate (atoms_pos_cart(3, max_sites, num_species), stat=ierr) - if (ierr /= 0) call io_error('Error allocating atoms_pos_cart in cell_get_atoms') - - do loop = 1, num_species - counter = 0 - do loop2 = 1, num_atoms - if (trim(atoms_label(loop)) == trim(atoms_label_tmp(loop2))) then - counter = counter + 1 - atoms_pos_frac(:, counter, loop) = atoms_pos_frac_tmp(:, loop2) - atoms_pos_cart(:, counter, loop) = atoms_pos_cart_tmp(:, loop2) - end if - end do + max_sites=maxval(atoms_species_num) + allocate(atoms_pos_frac(3,max_sites,num_species),stat=ierr) + if (ierr/=0) call io_error('Error allocating atoms_pos_frac in cell_get_atoms') + allocate(atoms_pos_cart(3,max_sites,num_species),stat=ierr) + if (ierr/=0) call io_error('Error allocating atoms_pos_cart in cell_get_atoms') + allocate(atoms_pos_cart_photo(3,num_atoms),stat=ierr) + if (ierr/=0) call io_error('Error allocating atoms_pos_cart_photo in cell_get_atoms') + + atoms_pos_cart_photo=atoms_pos_cart_tmp + + do loop=1,num_species + counter=0 + do loop2=1,num_atoms + if( trim(atoms_label(loop))==trim(atoms_label_tmp(loop2) )) then + counter=counter+1 + atoms_pos_frac(:,counter,loop)=atoms_pos_frac_tmp(:,loop2) + atoms_pos_cart(:,counter,loop)=atoms_pos_cart_tmp(:,loop2) + end if + end do end do ! Strip any numeric characters from atoms_label to get atoms_symbol - do loop = 1, num_species - atoms_symbol(loop) (1:2) = atoms_label(loop) (1:2) - ic = ichar(atoms_symbol(loop) (2:2)) - if ((ic .lt. ichar('a')) .or. (ic .gt. ichar('z'))) & - atoms_symbol(loop) (2:2) = ' ' + do loop=1,num_species + atoms_symbol(loop)(1:2)=atoms_label(loop)(1:2) + ic=ichar(atoms_symbol(loop)(2:2)) + if ((ic.lt.ichar('a')).or.(ic.gt.ichar('z'))) & + atoms_symbol(loop)(2:2)=' ' end do + ! let's look for the symmetry_ops block - keyword = 'symmetry_ops' - num_crystal_symmetry_operations = 0 - found_s = .false. - do loop = 1, num_lines - ins = index(in_data(loop), trim(keyword)) - if (ins == 0) cycle - in = index(in_data(loop), '%block') - if (in == 0 .or. in > 1) cycle - line_s = loop - if (found_s) then - call io_error('Error: Found %block'//trim(keyword)//' more than once in out.cell file') - endif - found_s = .true. + keyword='symmetry_ops' + num_crystal_symmetry_operations=0 + found_s=.false. + do loop=1,num_lines + ins=index(in_data(loop),trim(keyword)) + if (ins==0 ) cycle + in=index(in_data(loop),'%block') + if (in==0 .or. in>1) cycle + line_s=loop + if (found_s) then + call io_error('Error: Found %block'//trim(keyword)//' more than once in out.cell file') + endif + found_s=.true. end do - if (found_s) then - - found_e = .false. - do loop = 1, num_lines - ine = index(in_data(loop), trim(keyword)) - if (ine == 0) cycle - in = index(in_data(loop), '%endblock') - if (in == 0 .or. in > 1) cycle - line_e = loop - if (found_e) then - call io_error('Error: Found %block'//trim(keyword)//' more than once in out.cell file') - endif - found_e = .true. - end do - - if (.not. found_e) then - call io_error('Error: Found %block'//trim(keyword)//' but no %endblock'//trim(keyword)//' in out.cell file') - end if - - if (line_e <= line_s) then - call io_error('Error: %endblock'//trim(keyword)//' comes before %block'//trim(keyword)//' in input file') - end if - - ! now we know where the block is - num_crystal_symmetry_operations = (line_e - line_s - 1)/4 - if ((4*num_crystal_symmetry_operations) /= (line_e - line_s - 1)) & - call io_error('Error: Something wrong with symmetry_ops block in -out.cell file') - if (num_crystal_symmetry_operations > 0) then - allocate (crystal_symmetry_operations(3, 3, num_crystal_symmetry_operations), stat=ierr) - if (ierr /= 0) call io_error(" Error : cannot allocate crystal_symmetry_operations in cell_read_cell") - allocate (crystal_symmetry_disps(3, num_crystal_symmetry_operations), stat=ierr) - if (ierr /= 0) call io_error(" Error : cannot allocate crystal_symmetry_disps in cell_read_cell") - counter = 0 - do loop = line_s + 1, line_e - 1, 4 - dummy = in_data(loop) - counter = counter + 1 - dummy = in_data(loop) - read (dummy, *, err=240, end=240) crystal_symmetry_operations(1, 1, counter), & - crystal_symmetry_operations(2, 1, counter), crystal_symmetry_operations(3, 1, counter) - dummy = in_data(loop + 1) - read (dummy, *, err=240, end=240) crystal_symmetry_operations(1, 2, counter), & - crystal_symmetry_operations(2, 2, counter), crystal_symmetry_operations(3, 2, counter) - dummy = in_data(loop + 2) - read (dummy, *, err=240, end=240) crystal_symmetry_operations(1, 3, counter), & - crystal_symmetry_operations(2, 3, counter), crystal_symmetry_operations(3, 3, counter) - dummy = in_data(loop + 3) - read (dummy, *, err=240, end=240) crystal_symmetry_disps(1, counter), & - crystal_symmetry_disps(2, counter), crystal_symmetry_disps(3, counter) - end do - end if - else - call io_error('Error: Cannot find %block '//trim(keyword)//' in '//trim(seedname)//'-out.cell') + if(found_s) then + + found_e=.false. + do loop=1,num_lines + ine=index(in_data(loop),trim(keyword)) + if (ine==0 ) cycle + in=index(in_data(loop),'%endblock') + if (in==0 .or. in>1) cycle + line_e=loop + if (found_e) then + call io_error('Error: Found %block'//trim(keyword)//' more than once in out.cell file') + endif + found_e=.true. + end do + + if(.not. found_e) then + call io_error('Error: Found %block'//trim(keyword)//' but no %endblock'//trim(keyword)//' in out.cell file') + end if + + if(line_e<=line_s) then + call io_error('Error: %endblock'//trim(keyword)//' comes before %block'//trim(keyword)//' in input file') + end if + + ! now we know where the block is + num_crystal_symmetry_operations=(line_e-line_s-1)/4 + if((4*num_crystal_symmetry_operations)/=(line_e-line_s-1)) & + call io_error('Error: Something wrong with symmetry_ops block in -out.cell file') + if(num_crystal_symmetry_operations > 0)then + allocate(crystal_symmetry_operations(3,3,num_crystal_symmetry_operations),stat=ierr) + if(ierr/=0) call io_error(" Error : cannot allocate crystal_symmetry_operations in cell_read_cell") + allocate(crystal_symmetry_disps(3,num_crystal_symmetry_operations),stat=ierr) + if(ierr/=0) call io_error(" Error : cannot allocate crystal_symmetry_disps in cell_read_cell") + counter=0 + do loop=line_s+1,line_e-1,4 + dummy=in_data(loop) + counter=counter+1 + dummy=in_data(loop) + read(dummy,*,err=240,end=240) crystal_symmetry_operations(1,1,counter),& + crystal_symmetry_operations(2,1,counter),crystal_symmetry_operations(3,1,counter) + dummy=in_data(loop+1) + read(dummy,*,err=240,end=240) crystal_symmetry_operations(1,2,counter),& + crystal_symmetry_operations(2,2,counter),crystal_symmetry_operations(3,2,counter) + dummy=in_data(loop+2) + read(dummy,*,err=240,end=240) crystal_symmetry_operations(1,3,counter),& + crystal_symmetry_operations(2,3,counter),crystal_symmetry_operations(3,3,counter) + dummy=in_data(loop+3) + read(dummy,*,err=240,end=240) crystal_symmetry_disps(1,counter),& + crystal_symmetry_disps(2,counter),crystal_symmetry_disps(3,counter) + end do + end if endif return 240 call io_error('Error: Problem reading block keyword '//trim(keyword)) + end subroutine cell_read_cell - !=========================================================================! - !=========================================================================! subroutine cell_get_atoms - !=========================================================================! - use od_constants, only: bohr2ang - use od_io, only: io_file_unit, io_error, seedname, maxlen - use od_algorithms, only: utility_cart_to_frac, utility_frac_to_cart, utility_lowercase + use od_constants, only : bohr2ang + use od_io, only : io_file_unit, io_error, seedname, maxlen + use od_algorithms,only : utility_cart_to_frac, utility_frac_to_cart, utility_lowercase implicit none - real(kind=dp), allocatable :: atoms_pos_frac_tmp(:, :) - real(kind=dp), allocatable :: atoms_pos_cart_tmp(:, :) + real(kind=dp),allocatable :: atoms_pos_frac_tmp(:,:) + real(kind=dp),allocatable :: atoms_pos_cart_tmp(:,:) character(len=20) :: keyword - integer :: in, in1, in2, ins, ine, loop, i, line_e, line_s, counter, tot_num_lines - integer :: loop2, max_sites, ierr, ic, num_lines, line_counter, in_unit - logical :: found_e, found_s, frac + integer :: in,in1,in2,ins,ine,loop,i,line_e,line_s,counter,tot_num_lines + integer :: loop2,max_sites,ierr,ic,num_lines,line_counter,in_unit + logical :: found_e,found_s,frac character(len=maxlen) :: dummy - character(len=maxlen), allocatable :: ctemp(:) - character(len=maxlen), allocatable :: atoms_label_tmp(:) + character(len=maxlen),allocatable :: ctemp(:) + character(len=maxlen),allocatable :: atoms_label_tmp(:) logical :: lconvert character(len=maxlen), allocatable :: in_data(:) + ! read in the cell file ! count the lines - in_unit = io_file_unit() - open (in_unit, file=trim(seedname)//'.cell', form='formatted', status='old', err=101) + in_unit=io_file_unit( ) + open (in_unit, file=trim(seedname)//'.cell',form='formatted',status='old',err=101) - num_lines = 0; tot_num_lines = 0 + num_lines=0;tot_num_lines=0 do - read (in_unit, '(a)', iostat=ierr, err=200, end=210) dummy - dummy = adjustl(dummy) - tot_num_lines = tot_num_lines + 1 - if (.not. dummy(1:1) == '!' .and. .not. dummy(1:1) == '#') then - if (len(trim(dummy)) > 0) num_lines = num_lines + 1 - endif + read(in_unit, '(a)', iostat = ierr, err= 200, end =210 ) dummy + dummy=adjustl(dummy) + tot_num_lines=tot_num_lines+1 + if( .not.dummy(1:1)=='!' .and. .not. dummy(1:1)=='#' ) then + if(len(trim(dummy)) > 0 ) num_lines=num_lines+1 + endif end do 101 call io_error('Error: Problem opening input file '//trim(seedname)//'.cell') 200 call io_error('Error: Problem reading input file '//trim(seedname)//'.cell') 210 continue - rewind (in_unit) + rewind(in_unit) ! now read in for real - ignoring comments - allocate (in_data(num_lines), stat=ierr) - if (ierr /= 0) call io_error('Error allocating in_data in cell_get_atoms') - - line_counter = 0 - do loop = 1, tot_num_lines - read (in_unit, '(a)', iostat=ierr, err=200) dummy - dummy = utility_lowercase(dummy) - dummy = adjustl(dummy) - if (dummy(1:1) == '!' .or. dummy(1:1) == '#') cycle - if (len(trim(dummy)) == 0) cycle - line_counter = line_counter + 1 - in1 = index(dummy, '!') - in2 = index(dummy, '#') - if (in1 == 0 .and. in2 == 0) in_data(line_counter) = dummy - if (in1 == 0 .and. in2 > 0) in_data(line_counter) = dummy(:in2 - 1) - if (in2 == 0 .and. in1 > 0) in_data(line_counter) = dummy(:in1 - 1) - if (in2 > 0 .and. in1 > 0) in_data(line_counter) = dummy(:min(in1, in2) - 1) + allocate(in_data(num_lines),stat=ierr) + if (ierr/=0) call io_error('Error allocating in_data in cell_get_atoms') + + line_counter=0 + do loop=1,tot_num_lines + read(in_unit, '(a)', iostat = ierr, err= 200 ) dummy + dummy=utility_lowercase(dummy) + dummy=adjustl(dummy) + if( dummy(1:1)=='!' .or. dummy(1:1)=='#' ) cycle + if(len(trim(dummy)) == 0 ) cycle + line_counter=line_counter+1 + in1=index(dummy,'!') + in2=index(dummy,'#') + if(in1==0 .and. in2==0) in_data(line_counter)=dummy + if(in1==0 .and. in2>0 ) in_data(line_counter)=dummy(:in2-1) + if(in2==0 .and. in1>0 ) in_data(line_counter)=dummy(:in1-1) + if(in2>0 .and. in1>0 ) in_data(line_counter)=dummy(:min(in1,in2)-1) end do - close (in_unit) + close(in_unit) ! let's look for the atoms block (remember everything is lower case) - keyword = 'positions' - - found_s = .false. - do loop = 1, num_lines - ins = index(in_data(loop), trim(keyword)) - if (ins == 0) cycle - in = index(in_data(loop), '%block') - if (in == 0 .or. in > 1) cycle - if (index(in_data(loop), 'frac') > 0) then - frac = .true. - elseif (index(in_data(loop), 'abs') > 0) then - frac = .false. - else - cycle - endif - line_s = loop - if (found_s) then - call io_error('Error: Found %block'//trim(keyword)//' more than once in cell file') - endif - found_s = .true. + keyword='positions' + + + found_s=.false. + do loop=1,num_lines + ins=index(in_data(loop),trim(keyword)) + if (ins==0 ) cycle + in=index(in_data(loop),'%block') + if (in==0 .or. in>1) cycle + if(index(in_data(loop),'frac')>0) then + frac=.true. + elseif(index(in_data(loop),'abs')>0) then + frac=.false. + else + cycle + endif + line_s=loop + if (found_s) then + call io_error('Error: Found %block'//trim(keyword)//' more than once in cell file') + endif + found_s=.true. end do - if (frac) then - keyword = 'positions_frac' + if(frac) then + keyword='positions_frac' else - keyword = 'positions_abs' + keyword='positions_abs' end if - found_e = .false. - do loop = 1, num_lines - ine = index(in_data(loop), trim(keyword)) - if (ine == 0) cycle - in = index(in_data(loop), '%endblock') - if (in == 0 .or. in > 1) cycle - line_e = loop - if (found_e) then - call io_error('Error: Found %block'//trim(keyword)//' more than once in cell file') - endif - found_e = .true. + found_e=.false. + do loop=1,num_lines + ine=index(in_data(loop),trim(keyword)) + if (ine==0 ) cycle + in=index(in_data(loop),'%endblock') + if (in==0 .or. in>1) cycle + line_e=loop + if (found_e) then + call io_error('Error: Found %block'//trim(keyword)//' more than once in cell file') + endif + found_e=.true. end do - if (.not. found_e) then - call io_error('Error: Found %block'//trim(keyword)//' but no %endblock'//trim(keyword)//' in cell file') + if(.not. found_e) then + call io_error('Error: Found %block'//trim(keyword)//' but no %endblock'//trim(keyword)//' in cell file') end if - if (line_e <= line_s) then - call io_error('Error: %endblock'//trim(keyword)//' comes before %block'//trim(keyword)//' in input file') + if(line_e<=line_s) then + call io_error('Error: %endblock'//trim(keyword)//' comes before %block'//trim(keyword)//' in input file') end if ! now we know where the atoms block is - lconvert = .false. - dummy = in_data(line_s + 1) - if (index(dummy, 'ang') .ne. 0) then - lconvert = .false. - line_s = line_s + 1 - elseif (index(dummy, 'bohr') .ne. 0) then - lconvert = .true. - line_s = line_s + 1 + lconvert=.false. + dummy=in_data(line_s+1) + if ( index(dummy,'ang').ne.0 ) then + lconvert=.false. + line_s=line_s+1 + elseif ( index(dummy,'bohr').ne.0 ) then + lconvert=.true. + line_s=line_s+1 endif - num_atoms = line_e - 1 - (line_s + 1) + 1 - allocate (atoms_pos_frac_tmp(3, num_atoms), stat=ierr) - if (ierr /= 0) call io_error('Error allocating atoms_pos_frac_tmp in cell_get_atoms') - allocate (atoms_pos_cart_tmp(3, num_atoms), stat=ierr) - if (ierr /= 0) call io_error('Error allocating atoms_pos_cart_tmp in cell_get_atoms') - allocate (ctemp(num_atoms), stat=ierr) - if (ierr /= 0) call io_error('Error allocating ctemp in cell_get_atoms') - allocate (atoms_label_tmp(num_atoms), stat=ierr) - if (ierr /= 0) call io_error('Error allocating atoms_label_tmp in cell_get_atoms') - - counter = 0 - do loop = line_s + 1, line_e - 1 - dummy = in_data(loop) - counter = counter + 1 - if (frac) then - read (dummy, *, err=240, end=240) atoms_label_tmp(counter), (atoms_pos_frac_tmp(i, counter), i=1, 3) - else - read (dummy, *, err=240, end=240) atoms_label_tmp(counter), (atoms_pos_cart_tmp(i, counter), i=1, 3) - end if + num_atoms=line_e-1-(line_s+1)+1 + allocate(atoms_pos_frac_tmp(3,num_atoms),stat=ierr) + if (ierr/=0) call io_error('Error allocating atoms_pos_frac_tmp in cell_get_atoms') + allocate(atoms_pos_cart_tmp(3,num_atoms),stat=ierr) + if (ierr/=0) call io_error('Error allocating atoms_pos_cart_tmp in cell_get_atoms') + allocate(ctemp(num_atoms),stat=ierr) + if (ierr/=0) call io_error('Error allocating ctemp in cell_get_atoms') + allocate(atoms_label_tmp(num_atoms),stat=ierr) + if (ierr/=0) call io_error('Error allocating atoms_label_tmp in cell_get_atoms') + + + + counter=0 + do loop=line_s+1,line_e-1 + dummy=in_data(loop) + counter=counter+1 + if(frac) then + read(dummy,*,err=240,end=240) atoms_label_tmp(counter),(atoms_pos_frac_tmp(i,counter),i=1,3) + else + read(dummy,*,err=240,end=240) atoms_label_tmp(counter),(atoms_pos_cart_tmp(i,counter),i=1,3) + end if end do if (lconvert) then - atoms_pos_cart_tmp = atoms_pos_cart_tmp*bohr2ang + atoms_pos_cart_tmp = atoms_pos_cart_tmp*bohr2ang end if - if (frac) then - do loop = 1, num_atoms - call utility_frac_to_cart(atoms_pos_frac_tmp(:, loop), atoms_pos_cart_tmp(:, loop), real_lattice) - end do + call cell_get_real_lattice + + if(frac) then + do loop=1,num_atoms + call utility_frac_to_cart (atoms_pos_frac_tmp(:,loop),atoms_pos_cart_tmp(:,loop),real_lattice) + + end do else - do loop = 1, num_atoms - call utility_cart_to_frac(atoms_pos_cart_tmp(:, loop), atoms_pos_frac_tmp(:, loop), recip_lattice) - end do + do loop=1,num_atoms + call utility_cart_to_frac (atoms_pos_cart_tmp(:,loop),atoms_pos_frac_tmp(:,loop),recip_lattice) + end do end if + ! Now we sort the data into the proper structures - num_species = 1 - ctemp(1) = atoms_label_tmp(1) - do loop = 2, num_atoms - do loop2 = 1, loop - 1 - if (trim(atoms_label_tmp(loop)) == trim(atoms_label_tmp(loop2))) exit - if (loop2 == loop - 1) then - num_species = num_species + 1 - ctemp(num_species) = atoms_label_tmp(loop) - end if - end do + num_species=1 + ctemp(1)=atoms_label_tmp(1) + do loop=2,num_atoms + do loop2=1,loop-1 + if( trim(atoms_label_tmp(loop))==trim(atoms_label_tmp(loop2) )) exit + if (loop2==loop-1) then + num_species=num_species+1 + ctemp(num_species)=atoms_label_tmp(loop) + end if + end do end do - allocate (atoms_species_num(num_species), stat=ierr) - if (ierr /= 0) call io_error('Error allocating atoms_species_num in cell_get_atoms') - allocate (atoms_label(num_species), stat=ierr) - if (ierr /= 0) call io_error('Error allocating atoms_label in cell_get_atoms') - allocate (atoms_symbol(num_species), stat=ierr) - if (ierr /= 0) call io_error('Error allocating atoms_symbol in cell_get_atoms') - atoms_species_num(:) = 0 - - do loop = 1, num_species - atoms_label(loop) = ctemp(loop) - do loop2 = 1, num_atoms - if (trim(atoms_label(loop)) == trim(atoms_label_tmp(loop2))) then - atoms_species_num(loop) = atoms_species_num(loop) + 1 - end if - end do + allocate(atoms_species_num(num_species),stat=ierr) + if (ierr/=0) call io_error('Error allocating atoms_species_num in cell_get_atoms') + allocate(atoms_label(num_species),stat=ierr) + if (ierr/=0) call io_error('Error allocating atoms_label in cell_get_atoms') + allocate(atoms_symbol(num_species),stat=ierr) + if (ierr/=0) call io_error('Error allocating atoms_symbol in cell_get_atoms') + atoms_species_num(:)=0 + + do loop=1,num_species + atoms_label(loop)=ctemp(loop) + do loop2=1,num_atoms + if( trim(atoms_label(loop))==trim(atoms_label_tmp(loop2) )) then + atoms_species_num(loop)=atoms_species_num(loop)+1 + end if + end do end do - max_sites = maxval(atoms_species_num) - allocate (atoms_pos_frac(3, max_sites, num_species), stat=ierr) - if (ierr /= 0) call io_error('Error allocating atoms_pos_frac in cell_get_atoms') - allocate (atoms_pos_cart(3, max_sites, num_species), stat=ierr) - if (ierr /= 0) call io_error('Error allocating atoms_pos_cart in cell_get_atoms') - - do loop = 1, num_species - counter = 0 - do loop2 = 1, num_atoms - if (trim(atoms_label(loop)) == trim(atoms_label_tmp(loop2))) then - counter = counter + 1 - atoms_pos_frac(:, counter, loop) = atoms_pos_frac_tmp(:, loop2) - atoms_pos_cart(:, counter, loop) = atoms_pos_cart_tmp(:, loop2) - end if - end do + max_sites=maxval(atoms_species_num) + allocate(atoms_pos_frac(3,max_sites,num_species),stat=ierr) + if (ierr/=0) call io_error('Error allocating atoms_pos_frac in cell_get_atoms') + allocate(atoms_pos_cart(3,max_sites,num_species),stat=ierr) + if (ierr/=0) call io_error('Error allocating atoms_pos_cart in cell_get_atoms') + + do loop=1,num_species + counter=0 + do loop2=1,num_atoms + if( trim(atoms_label(loop))==trim(atoms_label_tmp(loop2) )) then + counter=counter+1 + atoms_pos_frac(:,counter,loop)=atoms_pos_frac_tmp(:,loop2) + atoms_pos_cart(:,counter,loop)=atoms_pos_cart_tmp(:,loop2) + end if + end do end do ! Strip any numeric characters from atoms_label to get atoms_symbol - do loop = 1, num_species - atoms_symbol(loop) (1:2) = atoms_label(loop) (1:2) - ic = ichar(atoms_symbol(loop) (2:2)) - if ((ic .lt. ichar('a')) .or. (ic .gt. ichar('z'))) & - atoms_symbol(loop) (2:2) = ' ' + do loop=1,num_species + atoms_symbol(loop)(1:2)=atoms_label(loop)(1:2) + ic=ichar(atoms_symbol(loop)(2:2)) + if ((ic.lt.ichar('a')).or.(ic.gt.ichar('z'))) & + atoms_symbol(loop)(2:2)=' ' end do return 240 call io_error('Error: Problem reading block keyword '//trim(keyword)) + + + end subroutine cell_get_atoms !=========================================================================! @@ -928,54 +863,57 @@ subroutine cell_calc_lattice !------------------------------------------------------------------------- ! Arguments: None !------------------------------------------------------------------------- - ! Parent module variables used: real_lattice, recip_lattice, cell_volume + ! Parent module variables used: real_lattice, recip_lattice, cell_volume !------------------------------------------------------------------------- - ! Modules used: See below + ! Modules used: See below !------------------------------------------------------------------------- - ! Key Internal Variables: None + ! Key Internal Variables: None !------------------------------------------------------------------------- - ! Necessary conditions: None + ! Necessary conditions: None !------------------------------------------------------------------------- - ! Known Worries: None + ! Known Worries: None !------------------------------------------------------------------------- - ! Written by Andrew Morris from the LinDOS program 11/10/2010 + ! Written by Andrew Morris from the LinDOS program 11/10/2010 !========================================================================= - use od_constants, only: pi, bohr2ang + use od_constants, only : pi,bohr2ang implicit none ! THESE ARE IN BOHR, DON'T GET TRIPPED UP AGAIN! - real_lattice = real_lattice*bohr2ang - - recip_lattice(1, 1) = real_lattice(2, 2)*real_lattice(3, 3) - & - real_lattice(3, 2)*real_lattice(2, 3) - recip_lattice(2, 1) = real_lattice(2, 3)*real_lattice(3, 1) - & - real_lattice(3, 3)*real_lattice(2, 1) - recip_lattice(3, 1) = real_lattice(2, 1)*real_lattice(3, 2) - & - real_lattice(3, 1)*real_lattice(2, 2) - recip_lattice(1, 2) = real_lattice(3, 2)*real_lattice(1, 3) - & - real_lattice(1, 2)*real_lattice(3, 3) - recip_lattice(2, 2) = real_lattice(3, 3)*real_lattice(1, 1) - & - real_lattice(1, 3)*real_lattice(3, 1) - recip_lattice(3, 2) = real_lattice(3, 1)*real_lattice(1, 2) - & - real_lattice(1, 1)*real_lattice(3, 2) - recip_lattice(1, 3) = real_lattice(1, 2)*real_lattice(2, 3) - & - real_lattice(2, 2)*real_lattice(1, 3) - recip_lattice(2, 3) = real_lattice(1, 3)*real_lattice(2, 1) - & - real_lattice(2, 3)*real_lattice(1, 1) - recip_lattice(3, 3) = real_lattice(1, 1)*real_lattice(2, 2) - & - real_lattice(2, 1)*real_lattice(1, 2) + !real_lattice=real_lattice*bohr2ang + + call cell_get_real_lattice + + recip_lattice(1,1)=real_lattice(2,2)*real_lattice(3,3)- & + real_lattice(3,2)*real_lattice(2,3) + recip_lattice(2,1)=real_lattice(2,3)*real_lattice(3,1)- & + real_lattice(3,3)*real_lattice(2,1) + recip_lattice(3,1)=real_lattice(2,1)*real_lattice(3,2)- & + real_lattice(3,1)*real_lattice(2,2) + recip_lattice(1,2)=real_lattice(3,2)*real_lattice(1,3)- & + real_lattice(1,2)*real_lattice(3,3) + recip_lattice(2,2)=real_lattice(3,3)*real_lattice(1,1)- & + real_lattice(1,3)*real_lattice(3,1) + recip_lattice(3,2)=real_lattice(3,1)*real_lattice(1,2)- & + real_lattice(1,1)*real_lattice(3,2) + recip_lattice(1,3)=real_lattice(1,2)*real_lattice(2,3)- & + real_lattice(2,2)*real_lattice(1,3) + recip_lattice(2,3)=real_lattice(1,3)*real_lattice(2,1)- & + real_lattice(2,3)*real_lattice(1,1) + recip_lattice(3,3)=real_lattice(1,1)*real_lattice(2,2)- & + real_lattice(2,1)*real_lattice(1,2) ! * Calculate cell volume - cell_volume = real_lattice(1, 1)*recip_lattice(1, 1) + & - real_lattice(2, 1)*recip_lattice(1, 2) + & - real_lattice(3, 1)*recip_lattice(1, 3) + cell_volume=real_lattice(1,1)*recip_lattice(1,1) + & + real_lattice(2,1)*recip_lattice(1,2) + & + real_lattice(3,1)*recip_lattice(1,3) + - if (cell_volume < 0.0_dp) then ! Left handed set - cell_volume = -cell_volume + if(cell_volume<0.0_dp) then ! Left handed set + cell_volume=-cell_volume endif ! Scale reciprocal lattice by 2*pi/volume - recip_lattice(:, :) = recip_lattice(:, :)*pi*2.0_dp/cell_volume + recip_lattice(:,:)=recip_lattice(:,:)*pi*2.0_dp/cell_volume end subroutine cell_calc_lattice @@ -987,104 +925,205 @@ subroutine cell_report_parameters !------------------------------------------------------------------------- ! Arguments: None !------------------------------------------------------------------------- - ! Parent module variables used: real_lattice, recip_lattice, cell_volume + ! Parent module variables used: real_lattice, recip_lattice, cell_volume !------------------------------------------------------------------------- - ! Modules used: See below + ! Modules used: See below !------------------------------------------------------------------------- - ! Key Internal Variables: None + ! Key Internal Variables: None !------------------------------------------------------------------------- - ! Necessary conditions: None + ! Necessary conditions: None !------------------------------------------------------------------------- - ! Known Worries: None + ! Known Worries: None !------------------------------------------------------------------------- ! Written by J R Yates, modified A J Morris Dec 2010 !========================================================================= - use od_io, only: stdout + use od_io, only : stdout implicit none integer :: i - write (stdout, '(30x,a21)') 'Lattice Vectors (Ang)' - write (stdout, 101) 'a_1', (real_lattice(1, I), i=1, 3) - write (stdout, 101) 'a_2', (real_lattice(2, I), i=1, 3) - write (stdout, 101) 'a_3', (real_lattice(3, I), i=1, 3) + write(stdout,'(30x,a21)') 'Lattice Vectors (Ang)' + write(stdout,101) 'a_1',(real_lattice(1,I), i=1,3) + write(stdout,101) 'a_2',(real_lattice(2,I), i=1,3) + write(stdout,101) 'a_3',(real_lattice(3,I), i=1,3) - write (stdout, *) - write (stdout, '(24x,a33)') 'Reciprocal-Space Vectors (Ang^-1)' - write (stdout, 101) 'b_1', (recip_lattice(1, I), i=1, 3) - write (stdout, 101) 'b_2', (recip_lattice(2, I), i=1, 3) - write (stdout, 101) 'b_3', (recip_lattice(3, I), i=1, 3) - write (stdout, *) - write (stdout, '(19x,a17,3x,f11.5)', advance='no') & - 'Unit Cell Volume:', cell_volume + write(stdout,*) - write (stdout, '(2x,a7)') '(Ang^3)' - write (stdout, *) + write(stdout,'(24x,a33)') 'Reciprocal-Space Vectors (Ang^-1)' + write(stdout,101) 'b_1',(recip_lattice(1,I), i=1,3) + write(stdout,101) 'b_2',(recip_lattice(2,I), i=1,3) + write(stdout,101) 'b_3',(recip_lattice(3,I), i=1,3) + + write(stdout,*) + write(stdout,'(19x,a17,3x,f11.5)',advance='no') & + 'Unit Cell Volume:',cell_volume + + write(stdout,'(2x,a7)') '(Ang^3)' + write(stdout,*) return -101 format(20x, a3, 2x, 3F11.6) +101 format(20x,a3,2x,3F11.6) end subroutine cell_report_parameters subroutine cell_dist - use od_comms, only: comms_bcast, on_root - use od_io, only: io_error + use od_comms, only : comms_bcast,on_root + use od_io, only : io_error implicit none + + integer :: max_sites,ierr - integer :: max_sites, ierr - - call comms_bcast(real_lattice(1, 1), 9) - call comms_bcast(recip_lattice(1, 1), 9) - call comms_bcast(cell_volume, 1) + call comms_bcast(real_lattice(1,1),9) + call comms_bcast(recip_lattice(1,1),9) + call comms_bcast(cell_volume,1) !call comms_bcast(kpoint_r(:,:) !call comms_bcast(kpoint_r_cart(:,:) !call comms_bcast(kpoint_weight(:) - call comms_bcast(nkpoints, 1) - call comms_bcast(kpoint_grid_dim(1), 3) + + call comms_bcast(nkpoints,1) + call comms_bcast(kpoint_grid_dim(1),3) + !-------------------------------------------------------------------------! - call comms_bcast(num_atoms, 1) - call comms_bcast(num_species, 1) - if (num_atoms > 0) then - if (.not. on_root) then - allocate (atoms_species_num(num_species), stat=ierr) - if (ierr /= 0) call io_error('Error allocating atoms_species_num in cell_dist') - end if - call comms_bcast(atoms_species_num(1), num_species) - max_sites = maxval(atoms_species_num) - if (.not. on_root) then - allocate (atoms_pos_frac(3, max_sites, num_species), stat=ierr) - if (ierr /= 0) call io_error('Error allocating atoms_pos_frac in cell_dist') - allocate (atoms_pos_cart(3, max_sites, num_species), stat=ierr) - if (ierr /= 0) call io_error('Error allocating atoms_pos_cart in cell_dist') - allocate (atoms_label(num_species), stat=ierr) - if (ierr /= 0) call io_error('Error allocating atoms_label in cell_dist') - allocate (atoms_symbol(num_species), stat=ierr) - if (ierr /= 0) call io_error('Error allocating atoms_symbol in cell_dist') - end if - call comms_bcast(atoms_pos_frac(1, 1, 1), 3*num_species*max_sites) - call comms_bcast(atoms_pos_cart(1, 1, 1), 3*num_species*max_sites) - call comms_bcast(atoms_label(1), len(atoms_label(1))*num_species) - call comms_bcast(atoms_symbol(1), len(atoms_symbol(1))*num_species) + call comms_bcast(num_atoms,1) + call comms_bcast(num_species,1) + if (num_atoms>0) then + if(.not. on_root) then + allocate(atoms_species_num(num_species),stat=ierr) + if (ierr/=0) call io_error('Error allocating atoms_species_num in cell_dist') + end if + call comms_bcast(atoms_species_num(1),num_species) + max_sites=maxval(atoms_species_num) + if(.not. on_root) then + allocate(atoms_pos_frac(3,max_sites,num_species),stat=ierr) + if (ierr/=0) call io_error('Error allocating atoms_pos_frac in cell_dist') + allocate(atoms_pos_cart(3,max_sites,num_species),stat=ierr) + if (ierr/=0) call io_error('Error allocating atoms_pos_cart in cell_dist') + allocate(atoms_label(num_species),stat=ierr) + if (ierr/=0) call io_error('Error allocating atoms_label in cell_dist') + allocate(atoms_symbol(num_species),stat=ierr) + if (ierr/=0) call io_error('Error allocating atoms_symbol in cell_dist') + end if + call comms_bcast(atoms_pos_frac(1,1,1),3*num_species*max_sites) + call comms_bcast(atoms_pos_cart(1,1,1),3*num_species*max_sites) + call comms_bcast(atoms_label(1),len(atoms_label(1))*num_species) + call comms_bcast(atoms_symbol(1),len(atoms_symbol(1))*num_species) endif - call comms_bcast(num_crystal_symmetry_operations, 1) - if (num_crystal_symmetry_operations > 0) then - if (.not. on_root) then - allocate (crystal_symmetry_operations(3, 3, num_crystal_symmetry_operations), stat=ierr) - if (ierr /= 0) call io_error(" Error : cannot allocate crystal_symmetry_operations in cell_dist") - allocate (crystal_symmetry_disps(3, num_crystal_symmetry_operations), stat=ierr) - if (ierr /= 0) call io_error(" Error : cannot allocate crystal_symmetry_disps in cell_dist") - endif - call comms_bcast(crystal_symmetry_operations(1, 1, 1), 3*3*num_crystal_symmetry_operations) - call comms_bcast(crystal_symmetry_disps(1, 1), 3*num_crystal_symmetry_operations) + call comms_bcast(num_crystal_symmetry_operations,1) + if(num_crystal_symmetry_operations>0) then + if(.not. on_root) then + allocate(crystal_symmetry_operations(3,3,num_crystal_symmetry_operations),stat=ierr) + if(ierr/=0) call io_error(" Error : cannot allocate crystal_symmetry_operations in cell_dist") + allocate(crystal_symmetry_disps(3,num_crystal_symmetry_operations),stat=ierr) + if(ierr/=0) call io_error(" Error : cannot allocate crystal_symmetry_disps in cell_dist") + endif + call comms_bcast(crystal_symmetry_operations(1,1,1),3*3*num_crystal_symmetry_operations) + call comms_bcast(crystal_symmetry_disps(1,1),3*num_crystal_symmetry_operations) end if + end subroutine cell_dist + !=========================================================================! + subroutine cell_get_real_lattice + !========================================================================= + ! This subroutine reads the lattice parameters from the bands file in + ! order to have them stored when the frac_to_cart and cart_frac subroutines + ! are called. Independently of having used the elec_read_band_energy + ! subroutine before. + + use od_comms, only : on_root + use od_io, only : io_file_unit, seedname, filename_len,stdout, io_time,& + io_error + use od_constants, only : bohr2ang + + integer :: band_unit + character(filename_len) :: band_filename + + !Open the bands file + band_unit=io_file_unit() + band_filename=trim(seedname)//".bands" +! print*,'band_filename=',band_filename + + ! Read the header from the bands file + if(on_root) then + open(unit=band_unit,file=band_filename,status="old",form='formatted')!,err=100) +!100 call io_error('Error: Problem opening bands file in cell_get_real_lattice') + read (band_unit,*) + read (band_unit,*) + read (band_unit,*) + read (band_unit,*) + read (band_unit,*) + read (band_unit,*) + read (band_unit,*) real_lattice(:,1) + read (band_unit,*) real_lattice(:,2) + read (band_unit,*) real_lattice(:,3) + end if + real_lattice=real_lattice*bohr2ang + if(on_root) close (unit=band_unit) + + end subroutine cell_get_real_lattice + + !=========================================================================! + subroutine cell_calc_kpoint_r_cart + !========================================================================= + ! This subroutine calculates the cartesian coordinates of the k points + use od_algorithms, only : utility_reciprocal_frac_to_cart + use od_comms, only : my_node_id + use od_io, only : io_file_unit, seedname, filename_len,stdout, io_time,& + io_error +! use od_electronic, only : elec_read_band_energy + + integer :: i,ik,loop,ierr + real(kind=dp),allocatable,dimension(:,:) :: kpoint_r_tmp + real(kind=dp),allocatable,dimension(:,:) :: kpoint_r_cart_tmp + + allocate(kpoint_r_tmp(3,nkpoints),stat=ierr) + if (ierr/=0) call io_error('Error allocating kpoint_r_tmp in& + cell_calc_kpoint_r_cart') + allocate(kpoint_r_cart_tmp(3,nkpoints),stat=ierr) + if (ierr/=0) call io_error('Error allocating kpoint_r_cart_tmp in& + cell_calc_kpoint_r_cart') + + kpoint_r_tmp=kpoint_r + + !This is to be sure that the k point fractional coordinates are stored. + !If they are, the elec_read_band_energy will return. +! call elec_read_band_energy + + call cell_get_real_lattice + + call cell_calc_lattice + + do loop=1,num_kpoints_on_node(my_node_id) + call utility_reciprocal_frac_to_cart (kpoint_r_tmp(:,loop),kpoint_r_cart_tmp(:,loop),recip_lattice) +! print*,kpoint_r_tmp(1,loop),kpoint_r_tmp(2,loop),kpoint_r_tmp(3,loop),& +! kpoint_r_cart_tmp(1,loop),kpoint_r_cart_tmp(2,loop),kpoint_r_cart_tmp(3,loop) +!print*,loop,kpoint_r_cart_tmp(:,loop),recip_lattice + end do + + kpoint_r_cart=kpoint_r_cart_tmp +! do loop=1,num_kpoints_on_node(my_node_id) +! print*,kpoint_r_tmp(1,loop),kpoint_r_cart(1,loop),& +! kpoint_r_tmp(2,loop),kpoint_r_cart(2,loop),& +! kpoint_r_tmp(3,loop),kpoint_r_cart(3,loop) +! end do + + deallocate(kpoint_r_tmp,stat=ierr) + if(ierr/=0) call io_error('Error: cell_calc_kpoint_r_cart - & + failed to deallocate kpoint_r_tmp') + + deallocate(kpoint_r_cart_tmp,stat=ierr) + if(ierr/=0) call io_error('Error: cell_calc_kpoint_r_cart - & + failed to deallocate kpoint_r_cart_tmp') + + + + end subroutine cell_calc_kpoint_r_cart endmodule od_cell diff --git a/optados/src/cell.f90_tmp b/optados/src/cell.f90_tmp new file mode 100755 index 00000000..11db0674 --- /dev/null +++ b/optados/src/cell.f90_tmp @@ -0,0 +1,1204 @@ +! +! This file is part of OptaDOS +! +! OptaDOS - For obtaining electronic structure properties based on +! integrations over the Brillouin zone +! Copyright (C) 2011 Andrew J. Morris, R. J. Nicholls, C. J. Pickard +! and J. R. Yates +! +! This program is free software: you can redistribute it and/or modify +! it under the terms of the GNU General Public License as published by +! the Free Software Foundation, either version 3 of the License, or +! (at your option) any later version. +! +! This program is distributed in the hope that it will be useful, +! but WITHOUT ANY WARRANTY; without even the implied warranty of +! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +! GNU General Public License for more details. +! +! You should have received a copy of the GNU General Public License +! along with this program. If not, see . +! +!=========================================================================! +! Module: Cell ! +! For dealing with the real and reciprocal space cell ! +!-------------------------------------------------------------------------! +! Modules used: constants ! +!-------------------------------------------------------------------------! +! Key Internal Variables: ! +! Described below ! +!-------------------------------------------------------------------------! +! Necessary conditions: ! +!-------------------------------------------------------------------------! +! Written by Andrew Morris (So far) 11/10/2010 ! +!=========================================================================! +module od_cell + use od_constants, only: dp + use od_io, only: maxlen + implicit none + + private + !-------------------------------------------------------------------------! + ! R E A L S P A C E V A R I A B L E S + real(kind=dp), public, save :: real_lattice(1:3, 1:3) + real(kind=dp), public, save :: recip_lattice(1:3, 1:3) + real(kind=dp), public, save :: cell_volume + !-------------------------------------------------------------------------! + + !-------------------------------------------------------------------------! + ! R E C I P R O C A L S P A C E V A R I A B L E S + real(kind=dp), allocatable, public, save :: kpoint_r(:, :) + real(kind=dp), allocatable, public, save :: kpoint_r_cart(:, :) + real(kind=dp), allocatable, public, save :: kpoint_weight(:) + integer, allocatable, public, save :: num_kpoints_on_node(:) + + integer, public, save :: nkpoints + integer, public, save :: kpoint_grid_dim(3) + + !-------------------------------------------------------------------------! + ! Symmetry Operations + integer, public, save :: num_crystal_symmetry_operations + real(kind=dp), allocatable, public, save :: crystal_symmetry_disps(:, :) + real(kind=dp), allocatable, public, save :: crystal_symmetry_operations(:, :, :) + + ! Atom sites + real(kind=dp), allocatable, public, save :: atoms_pos_frac(:, :, :) + real(kind=dp), allocatable, public, save :: atoms_pos_cart(:, :, :) + integer, allocatable, public, save :: atoms_species_num(:) + character(len=maxlen), allocatable, public, save :: atoms_label(:) + character(len=2), allocatable, public, save :: atoms_symbol(:) + integer, public, save :: num_atoms + integer, public, save :: num_species + + !Photoemission + character(len=maxlen),allocatable, public, save :: atoms_label_tmp(:) + real(kind=dp), allocatable, public, save :: atoms_pos_cart_photo(:,:) + !-------------------------------------------------------------------------! + ! G L O B A L L Y A V A I L A B L E F U N C T I O N S + public :: cell_find_MP_grid + public :: cell_calc_lattice + public :: cell_report_parameters + public :: cell_get_atoms + public :: cell_read_cell + public :: cell_get_symmetry + public :: cell_dist + public :: cell_get_real_lattice + public :: cell_calc_kpoint_r_cart + !-------------------------------------------------------------------------! + +contains + + !=========================================================================! + subroutine cell_find_MP_grid(kpoints, num_kpts, kpoint_grid_dim, kpoint_offset) + ! WARNING the kpoint_offset is only +/- the true kpoint offset. We need to + ! do some more work to find out its sign + ! A J Morris 29th September 2011 + !=========================================================================! + use od_io, only: io_error, stdout + implicit none + integer, intent(out):: kpoint_grid_dim(1:3) + integer, intent(in) :: num_kpts + real(kind=dp), intent(in) :: kpoints(1:3, 1:num_kpts) + real(kind=dp), intent(out), optional :: kpoint_offset(1:3) + real(kind=dp) :: kpoint_TR(1:3, 1:num_kpts*2) + real(kind=dp) :: unique_kpoints(1:3, num_kpts*2) + integer :: nunique_kpoints, iunique_kpoints + integer :: ikpt, idim, jkpt, i + real(kind=dp) :: subtraction_tol, min_img, min_img2 + real(kind=dp) :: min_img3, image, min_img_tol + + integer :: iprint = 1 ! We can't use the global iprint as it's higher that this + ! in the module heirarchy. + + ! Before time reversal symmetry we could any combintaion of kpoints + !--------------------X------------- + ! 0.25 + + ! We apply TR to make we have a complete set (and add periodic images) + !------X------X------X------X------ + ! -0.75 -0.25 0.25 0.75 + ! + ! In this case the answer is easy. The minimim image is 0.5. Hence the grid is + ! 1/0.5 = 2x MP. + + ! However the fun comes when shifts are applied. In this case applying TR makes + ! things more complicated. Consider the same grid with a +ve 0.05 shift. + ! + ! Now CASTEP had to give us more kpoints + !------------------X------X------ + ! 0.20 0.70 + ! + ! We couldn't know that an offset had been applied so we appy TR and get + ! -0.70 -0.20 0.30 0.80 + !----X-X-----X-X----X-X----X-X---- + ! -0.80 -0.30 0.20 0.70 + ! + ! Hence now the 1st minimum image is 0.10, double the offset + ! the 2nd " " is 0.40 + ! the 3rd " " is 0.50 the reciprocal of the MP grid + + ! One can now image the case where the offset is 3/(4n) where n is the MP grid number. + ! in this case 3/8=0.375 + ! (shifted -0.75) (shifted -0.25) + !------------------------X-------------X------------------------- + ! -0.375 0.125 + ! + ! After TR + ! -0.125 0.375 + !------------------------X-----X------X-----X-------------------- + ! -0.375 0.125 + ! + ! So these are all equally spaced so algorithm sees this like the first example, easy, 0.25. Hence + ! grid is 1/0.25 = 4x MP. Wrong! + ! + ! This is a known bug -- and without having the symmetry ops, we can't build the shifted 2xMP grid to + ! show that it is not a 4x MP. AJM 15/9/2014 + + ! When two numbers are the same + subtraction_tol = epsilon(subtraction_tol) + !write(*,*) "subtraction_tol=", subtraction_tol + ! When one number is larger than another one + min_img_tol = 0.000001_dp + + if (iprint > 3) then + write (stdout, *) + write (stdout, *) "+----------------------------------------------------------------------------+" + write (stdout, *) " MP grid finder " + write (stdout, *) + write (stdout, *) " Kpoints found:", num_kpts + endif + + ! Add time reversal + kpoint_TR(1:3, 1:num_kpts) = kpoints(1:3, 1:num_kpts) + kpoint_TR(1:3, num_kpts + 1:num_kpts*2) = -kpoints(1:3, 1:num_kpts) + + ! Act on each dimension independently + do idim = 1, 3 + ! Fold all kpoints between (-0.5,0.5] + do ikpt = 1, num_kpts*2 + kpoint_TR(idim, ikpt) = kpoint_TR(idim, ikpt) - floor(kpoint_TR(idim, ikpt) + 0.5_dp) + enddo + enddo + + unique_kpoints = 0.0_dp + + over_dim: do idim = 1, 3 + ! Make unique + if (iprint > 3) write (stdout, *) " ----- Dimension ", idim, " -----" + + nunique_kpoints = 1 + unique_kpoints(idim, 1) = kpoint_TR(idim, 1) + + over_kpts: do ikpt = 2, 2*num_kpts + do iunique_kpoints = 1, nunique_kpoints + if (abs(unique_kpoints(idim, iunique_kpoints) - kpoint_TR(idim, ikpt)) .le. subtraction_tol) then + !We've seen this before + cycle over_kpts + endif + enddo + ! If we ended up here then, this is new + nunique_kpoints = nunique_kpoints + 1 + if (iprint > 3) write (stdout, *) " ikpt= ", ikpt, "nunique_kpoints= ", nunique_kpoints + unique_kpoints(idim, nunique_kpoints) = kpoint_TR(idim, ikpt) + end do over_kpts + + if (iprint > 3) write (stdout, *) " Number of unique kpoints:", nunique_kpoints + + ! write(*,*) "------------------------ KPOINTS IN+TR+FOLDING+UNIQUE -----------" + ! do i=1,nunique_kpoints + ! write(*,*) i, idim, unique_kpoints(idim,i) + ! enddo + ! write(*,*) "-----------------------------------------------------------" + if (iprint > 3) write (stdout, *) " Looking for special cases for dimension:", idim + + ! Look at special cases. These are largely necessary because the general finder needs to get to + ! second nearest neighbour before it can work correctly. Except in the case of + if (nunique_kpoints == 1) then + ! There is only 1 k-point + ! The shift is it's position (either 0 or 0.5) + if (present(kpoint_offset)) kpoint_offset(idim) = unique_kpoints(idim, 1) + kpoint_grid_dim(idim) = 1 + cycle over_dim + elseif (nunique_kpoints == 2) then + min_img = abs(unique_kpoints(idim, 1) - unique_kpoints(idim, 2)) + if (abs(min_img - 0.5_dp) .le. min_img_tol) then + ! If the 1stMI is 0.5 then there are 2 k-points + ! The shift is it's position (either 0 or 0.25) + if (present(kpoint_offset)) kpoint_offset(idim) = unique_kpoints(idim, 1) + kpoint_grid_dim(idim) = 2 + cycle over_dim + else + ! If the 1stMI .ne.0.5 then there is 1 kpoint + ! It's offset is min_img/2 + if (present(kpoint_offset)) kpoint_offset(idim) = min_img/2 + kpoint_grid_dim(idim) = 1 + cycle over_dim + endif + elseif (nunique_kpoints == 3) then + ! This is the case of a MP3 grid with a point at Gamma + !! AJM COMMENTED OUT AS A TEST AGAINST + !! HEXAGONAL CELLS + ! if(present(kpoint_offset)) kpoint_offset(idim)=0.0_dp + ! kpoint_grid_dim(idim)=3 + ! cycle over_dim + continue + endif + + if (iprint > 3) write (stdout, *) " Left the special-case kpoint finder for dimension:", idim + if (iprint > 3) write (stdout, *) " Now trying to use the general solver..." + + ! Get 1st, 2nd and 3rd minimum images + ! Get 1st min image + min_img = huge(min_img) + do ikpt = 1, nunique_kpoints + do jkpt = ikpt + 1, nunique_kpoints + image = abs(unique_kpoints(idim, ikpt) - unique_kpoints(idim, jkpt)) + if (image < min_img) min_img = image + enddo + enddo + if (abs(min_img - huge(min_img)) .le. subtraction_tol) & + & call io_error('cell_find_MP_grid: Failed to find a 1st min image') + + ! Get 2nd min image + min_img2 = huge(min_img2) + do ikpt = 1, nunique_kpoints + do jkpt = ikpt, nunique_kpoints + image = abs(unique_kpoints(idim, ikpt) - unique_kpoints(idim, jkpt)) + if ((image < min_img2) .and. image > min_img + min_img_tol) min_img2 = image + enddo + enddo + if (abs(min_img2 - huge(min_img2)) .le. subtraction_tol) & + & call io_error('cell_find_MP_grid: Failed to find a 2nd min image') + + ! Get 3rd min image + min_img3 = huge(min_img3) + do ikpt = 1, nunique_kpoints + do jkpt = ikpt, nunique_kpoints + image = abs(unique_kpoints(idim, ikpt) - unique_kpoints(idim, jkpt)) + if ((image < min_img3) .and. image > min_img2 + min_img_tol) min_img3 = image + enddo + enddo + if (abs(min_img3 - huge(min_img3)) .le. subtraction_tol) then + ! It's possible in CASTEP 6 and 7 to have 3 kpoints only for a 5 MP grid + ! the specieal case solver then got confused. + if (abs(2.0_dp*min_img - min_img2) < min_img_tol) then + ! If 1stMI==2ndMI then 1/1stMP is the grid density and we're still ok. Carry on. + ! we'll catch this scenario further down the code. + if (iprint > 3) write (stdout, *) " Couldn't find a third minimum image, but since we don't think" + if (iprint > 3) write (stdout, *) " there's an offset, it looks like a", 1.0_dp/min_img, " kpoint grid" + continue + else + call io_error('cell_find_MP_grid: Failed to find a 3rd min image') + endif + endif + + if (iprint > 3) then + write (stdout, *) " Min images for dimension:", idim + write (stdout, *) " 1st:", min_img + write (stdout, *) " 2nd:", min_img2 + write (stdout, *) " 3rd:", min_img3 + write (stdout, *) " 1st^-1:", 1.0_dp/min_img + endif + + if (abs(2.0_dp*min_img - min_img2) < min_img_tol) then + ! If 1stMI==2ndMI then 1/1stMP is the grid density + if (present(kpoint_offset)) kpoint_offset(idim) = 0.0_dp + kpoint_grid_dim(idim) = int(1.0_dp/min_img) + ! WARNING could also have a shifted grid with a perfect shift 3/(4n) + ! this would be a known bug + else + ! If 1stMI.ne.2ndMI then 1/3rdMP is the grid density + ! and 1stMI/2 is the shift + if (present(kpoint_offset)) kpoint_offset(idim) = min_img/2.0_dp + kpoint_grid_dim(idim) = int(1.0_dp/min_img3) + endif + + enddo over_dim + + if (iprint > 3) write (stdout, *) " Conclusion = kpoint_grid_dim: ", kpoint_grid_dim + ! if(present(kpoint_offset)) write(*,*) "kpoint_offset= ", kpoint_offset + + if (iprint > 3) & + & write (stdout, *) "+----------------------------------------------------------------------------+" + end subroutine cell_find_MP_grid + !=========================================================================! + + !=========================================================================! + subroutine cell_get_symmetry + !=========================================================================! + ! Read in the cell symmetries ! + !-------------------------------------------------------------------------! + ! Arguments: kpoints - an array of kpoints ! + ! num_kpts - size of the kpoint array ! + !-------------------------------------------------------------------------! + ! Returns: kpint_grid_dim - the number of kpoints in each dimension ! + !-------------------------------------------------------------------------! + ! Parent module variables used: None ! + !-------------------------------------------------------------------------! + ! Modules used: None ! + !-------------------------------------------------------------------------! + ! Key Internal Variables: ! + ! Described below ! + !-------------------------------------------------------------------------! + ! Necessary conditions: None + !-------------------------------------------------------------------------- + ! Known Worries: None + !-------------------------------------------------------------------------! + ! JRY, April 2011 ! + !=========================================================================! + use od_comms, only: on_root, comms_bcast + use od_io, only: filename_len, io_file_unit, seedname, io_error, stdout + implicit none + integer :: ierr, sym_file + logical :: exists + character(filename_len) :: sym_filename + + !check if we already have the symmetries + if (allocated(crystal_symmetry_operations)) return + + sym_file = io_file_unit() + sym_filename = trim(seedname)//".sym" + if (on_root) inquire (file=sym_filename, exist=exists) + call comms_bcast(exists, 1) + + if (.not. exists) then + if (on_root) then + write (stdout, '(1x,78a)') '!--------------------------------- WARNING ----------------------------------!' + write (stdout, '(1x,78a)') '! Symmetry Operations file (.sym) not found !' + write (stdout, '(1x,78a)') '! Proceeding without symmetry !' + write (stdout, '(1x,78a)') '!----------------------------------------------------------------------------!' + write (stdout, '(1x,a78)') '| |' + end if + num_crystal_symmetry_operations = 0 + return + end if + + if (on_root) then + open (unit=sym_file, file=sym_filename, form='unformatted', err=100, status='old') + + read (sym_file) num_crystal_symmetry_operations + if (num_crystal_symmetry_operations > 0) then + allocate (crystal_symmetry_operations(3, 3, num_crystal_symmetry_operations), stat=ierr) + if (ierr /= 0) call io_error(" Error : cannot allocate crystal_symmetry_operations in cell_get_symmetry") + allocate (crystal_symmetry_disps(3, num_crystal_symmetry_operations), stat=ierr) + if (ierr /= 0) call io_error(" Error : cannot allocate crystal_symmetry_disps in cell_get_symmetry") + read (sym_file) crystal_symmetry_operations + read (sym_file) crystal_symmetry_disps + end if + endif + + call comms_bcast(num_crystal_symmetry_operations, 1) + if (num_crystal_symmetry_operations > 0) then + if (.not. on_root) then + allocate (crystal_symmetry_operations(3, 3, num_crystal_symmetry_operations), stat=ierr) + if (ierr /= 0) call io_error(" Error : cannot allocate crystal_symmetry_operations in cell_get_symmetry") + allocate (crystal_symmetry_disps(3, num_crystal_symmetry_operations), stat=ierr) + if (ierr /= 0) call io_error(" Error : cannot allocate crystal_symmetry_disps in cell_get_symmetry") + endif + call comms_bcast(crystal_symmetry_operations(1, 1, 1), 9*num_crystal_symmetry_operations) + call comms_bcast(crystal_symmetry_disps(1, 1), 3*num_crystal_symmetry_operations) + end if + + return + +100 call io_error('Error: Problem opening sym file in cell_get_symmetry') + + end subroutine cell_get_symmetry + !=========================================================================! + + !=========================================================================! + subroutine cell_read_cell + !=========================================================================! + use od_constants, only: bohr2ang + use od_io, only: io_file_unit, io_error, seedname, maxlen + use od_algorithms, only: utility_cart_to_frac, utility_frac_to_cart, utility_lowercase + + implicit none + + real(kind=dp), allocatable :: atoms_pos_frac_tmp(:, :) + real(kind=dp), allocatable :: atoms_pos_cart_tmp(:, :) + character(len=20) :: keyword + integer :: in, in1, in2, ins, ine, loop, i, line_e, line_s, counter, tot_num_lines + integer :: loop2, max_sites, ierr, ic, num_lines, line_counter, in_unit + logical :: found_e, found_s, frac + character(len=maxlen) :: dummy + character(len=maxlen), allocatable :: ctemp(:) + character(len=maxlen), allocatable :: atoms_label_tmp(:) + logical :: lconvert + + character(len=maxlen), allocatable :: in_data(:) + + ! read in the cell file + + ! count the lines + in_unit = io_file_unit() + open (in_unit, file=trim(seedname)//'-out.cell', form='formatted', status='old', err=101) + + num_lines = 0; tot_num_lines = 0 + do + read (in_unit, '(a)', iostat=ierr, err=200, end=210) dummy + dummy = adjustl(dummy) + tot_num_lines = tot_num_lines + 1 + if (.not. dummy(1:1) == '!' .and. .not. dummy(1:1) == '#') then + if (len(trim(dummy)) > 0) num_lines = num_lines + 1 + endif + + end do + +101 call io_error('Error: Problem opening input file '//trim(seedname)//'-out.cell') +200 call io_error('Error: Problem reading input file '//trim(seedname)//'-out.cell') +210 continue + rewind (in_unit) + + ! now read in for real - ignoring comments + allocate (in_data(num_lines), stat=ierr) + if (ierr /= 0) call io_error('Error allocating in_data in cell_get_atoms') + + line_counter = 0 + do loop = 1, tot_num_lines + read (in_unit, '(a)', iostat=ierr, err=200) dummy + dummy = utility_lowercase(dummy) + dummy = adjustl(dummy) + if (dummy(1:1) == '!' .or. dummy(1:1) == '#') cycle + if (len(trim(dummy)) == 0) cycle + line_counter = line_counter + 1 + in1 = index(dummy, '!') + in2 = index(dummy, '#') + if (in1 == 0 .and. in2 == 0) in_data(line_counter) = dummy + if (in1 == 0 .and. in2 > 0) in_data(line_counter) = dummy(:in2 - 1) + if (in2 == 0 .and. in1 > 0) in_data(line_counter) = dummy(:in1 - 1) + if (in2 > 0 .and. in1 > 0) in_data(line_counter) = dummy(:min(in1, in2) - 1) + end do + + close (in_unit) + + ! let's look for the atoms block (remember everything is lower case) + keyword = 'positions' + + found_s = .false. + do loop = 1, num_lines + ins = index(in_data(loop), trim(keyword)) + if (ins == 0) cycle + in = index(in_data(loop), '%block') + if (in == 0 .or. in > 1) cycle + if (index(in_data(loop), 'frac') > 0) then + frac = .true. + elseif (index(in_data(loop), 'abs') > 0) then + frac = .false. + else + cycle + endif + line_s = loop + if (found_s) then + call io_error('Error: Found %block'//trim(keyword)//' more than once in cell file') + endif + found_s = .true. + end do + + if (frac) then + keyword = 'positions_frac' + else + keyword = 'positions_abs' + end if + + found_e = .false. + do loop = 1, num_lines + ine = index(in_data(loop), trim(keyword)) + if (ine == 0) cycle + in = index(in_data(loop), '%endblock') + if (in == 0 .or. in > 1) cycle + line_e = loop + if (found_e) then + call io_error('Error: Found %block'//trim(keyword)//' more than once in cell file') + endif + found_e = .true. + end do + + if (.not. found_e) then + call io_error('Error: Found %block'//trim(keyword)//' but no %endblock'//trim(keyword)//' in cell file') + end if + + if (line_e <= line_s) then + call io_error('Error: %endblock'//trim(keyword)//' comes before %block'//trim(keyword)//' in input file') + end if + + ! now we know where the atoms block is + + lconvert = .false. + dummy = in_data(line_s + 1) + if (index(dummy, 'ang') .ne. 0) then + lconvert = .false. + line_s = line_s + 1 + elseif (index(dummy, 'bohr') .ne. 0) then + lconvert = .true. + line_s = line_s + 1 + endif + + num_atoms = line_e - 1 - (line_s + 1) + 1 + allocate (atoms_pos_frac_tmp(3, num_atoms), stat=ierr) + if (ierr /= 0) call io_error('Error allocating atoms_pos_frac_tmp in cell_get_atoms') + allocate (atoms_pos_cart_tmp(3, num_atoms), stat=ierr) + if (ierr /= 0) call io_error('Error allocating atoms_pos_cart_tmp in cell_get_atoms') + allocate (ctemp(num_atoms), stat=ierr) + if (ierr /= 0) call io_error('Error allocating ctemp in cell_get_atoms') + allocate (atoms_label_tmp(num_atoms), stat=ierr) + if (ierr /= 0) call io_error('Error allocating atoms_label_tmp in cell_get_atoms') + + counter = 0 + do loop = line_s + 1, line_e - 1 + dummy = in_data(loop) + counter = counter + 1 + if (frac) then + read (dummy, *, err=240, end=240) atoms_label_tmp(counter), (atoms_pos_frac_tmp(i, counter), i=1, 3) + else + read (dummy, *, err=240, end=240) atoms_label_tmp(counter), (atoms_pos_cart_tmp(i, counter), i=1, 3) + end if + end do + + if (lconvert) then + atoms_pos_cart_tmp = atoms_pos_cart_tmp*bohr2ang + end if + + call cell_get_real_lattice + + if (frac) then + do loop = 1, num_atoms + call utility_frac_to_cart(atoms_pos_frac_tmp(:, loop), atoms_pos_cart_tmp(:, loop), real_lattice) + end do + else + do loop = 1, num_atoms + call utility_cart_to_frac(atoms_pos_cart_tmp(:, loop), atoms_pos_frac_tmp(:, loop), recip_lattice) + end do + end if + + ! Now we sort the data into the proper structures + num_species = 1 + ctemp(1) = atoms_label_tmp(1) + do loop = 2, num_atoms + do loop2 = 1, loop - 1 + if (trim(atoms_label_tmp(loop)) == trim(atoms_label_tmp(loop2))) exit + if (loop2 == loop - 1) then + num_species = num_species + 1 + ctemp(num_species) = atoms_label_tmp(loop) + end if + end do + end do + + allocate (atoms_species_num(num_species), stat=ierr) + if (ierr /= 0) call io_error('Error allocating atoms_species_num in cell_get_atoms') + allocate (atoms_label(num_species), stat=ierr) + if (ierr /= 0) call io_error('Error allocating atoms_label in cell_get_atoms') + allocate (atoms_symbol(num_species), stat=ierr) + if (ierr /= 0) call io_error('Error allocating atoms_symbol in cell_get_atoms') + atoms_species_num(:) = 0 + + do loop = 1, num_species + atoms_label(loop) = ctemp(loop) + do loop2 = 1, num_atoms + if (trim(atoms_label(loop)) == trim(atoms_label_tmp(loop2))) then + atoms_species_num(loop) = atoms_species_num(loop) + 1 + end if + end do + end do + + max_sites = maxval(atoms_species_num) + allocate (atoms_pos_frac(3, max_sites, num_species), stat=ierr) + if (ierr /= 0) call io_error('Error allocating atoms_pos_frac in cell_get_atoms') + allocate (atoms_pos_cart(3, max_sites, num_species), stat=ierr) + if (ierr /= 0) call io_error('Error allocating atoms_pos_cart in cell_get_atoms') + + !Photoemission + allocate(atoms_pos_cart_photo(3,num_atoms),stat=ierr) + if (ierr/=0) call io_error('Error allocating atoms_pos_cart_photo in cell_get_atoms') + atoms_pos_cart_photo=atoms_pos_cart_tmp + + do loop = 1, num_species + counter = 0 + do loop2 = 1, num_atoms + if (trim(atoms_label(loop)) == trim(atoms_label_tmp(loop2))) then + counter = counter + 1 + atoms_pos_frac(:, counter, loop) = atoms_pos_frac_tmp(:, loop2) + atoms_pos_cart(:, counter, loop) = atoms_pos_cart_tmp(:, loop2) + end if + end do + end do + + ! Strip any numeric characters from atoms_label to get atoms_symbol + do loop = 1, num_species + atoms_symbol(loop) (1:2) = atoms_label(loop) (1:2) + ic = ichar(atoms_symbol(loop) (2:2)) + if ((ic .lt. ichar('a')) .or. (ic .gt. ichar('z'))) & + atoms_symbol(loop) (2:2) = ' ' + end do + + ! let's look for the symmetry_ops block + keyword = 'symmetry_ops' + num_crystal_symmetry_operations = 0 + found_s = .false. + do loop = 1, num_lines + ins = index(in_data(loop), trim(keyword)) + if (ins == 0) cycle + in = index(in_data(loop), '%block') + if (in == 0 .or. in > 1) cycle + line_s = loop + if (found_s) then + call io_error('Error: Found %block'//trim(keyword)//' more than once in out.cell file') + endif + found_s = .true. + end do + + if (found_s) then + + found_e = .false. + do loop = 1, num_lines + ine = index(in_data(loop), trim(keyword)) + if (ine == 0) cycle + in = index(in_data(loop), '%endblock') + if (in == 0 .or. in > 1) cycle + line_e = loop + if (found_e) then + call io_error('Error: Found %block'//trim(keyword)//' more than once in out.cell file') + endif + found_e = .true. + end do + + if (.not. found_e) then + call io_error('Error: Found %block'//trim(keyword)//' but no %endblock'//trim(keyword)//' in out.cell file') + end if + + if (line_e <= line_s) then + call io_error('Error: %endblock'//trim(keyword)//' comes before %block'//trim(keyword)//' in input file') + end if + + ! now we know where the block is + num_crystal_symmetry_operations = (line_e - line_s - 1)/4 + if ((4*num_crystal_symmetry_operations) /= (line_e - line_s - 1)) & + call io_error('Error: Something wrong with symmetry_ops block in -out.cell file') + if (num_crystal_symmetry_operations > 0) then + allocate (crystal_symmetry_operations(3, 3, num_crystal_symmetry_operations), stat=ierr) + if (ierr /= 0) call io_error(" Error : cannot allocate crystal_symmetry_operations in cell_read_cell") + allocate (crystal_symmetry_disps(3, num_crystal_symmetry_operations), stat=ierr) + if (ierr /= 0) call io_error(" Error : cannot allocate crystal_symmetry_disps in cell_read_cell") + counter = 0 + do loop = line_s + 1, line_e - 1, 4 + dummy = in_data(loop) + counter = counter + 1 + dummy = in_data(loop) + read (dummy, *, err=240, end=240) crystal_symmetry_operations(1, 1, counter), & + crystal_symmetry_operations(2, 1, counter), crystal_symmetry_operations(3, 1, counter) + dummy = in_data(loop + 1) + read (dummy, *, err=240, end=240) crystal_symmetry_operations(1, 2, counter), & + crystal_symmetry_operations(2, 2, counter), crystal_symmetry_operations(3, 2, counter) + dummy = in_data(loop + 2) + read (dummy, *, err=240, end=240) crystal_symmetry_operations(1, 3, counter), & + crystal_symmetry_operations(2, 3, counter), crystal_symmetry_operations(3, 3, counter) + dummy = in_data(loop + 3) + read (dummy, *, err=240, end=240) crystal_symmetry_disps(1, counter), & + crystal_symmetry_disps(2, counter), crystal_symmetry_disps(3, counter) + end do + end if + else + call io_error('Error: Cannot find %block '//trim(keyword)//' in '//trim(seedname)//'-out.cell') + endif + + return + +240 call io_error('Error: Problem reading block keyword '//trim(keyword)) + + end subroutine cell_read_cell + !=========================================================================! + + !=========================================================================! + subroutine cell_get_atoms + !=========================================================================! + use od_constants, only: bohr2ang + use od_io, only: io_file_unit, io_error, seedname, maxlen + use od_algorithms, only: utility_cart_to_frac, utility_frac_to_cart, utility_lowercase + + implicit none + + real(kind=dp), allocatable :: atoms_pos_frac_tmp(:, :) + real(kind=dp), allocatable :: atoms_pos_cart_tmp(:, :) + character(len=20) :: keyword + integer :: in, in1, in2, ins, ine, loop, i, line_e, line_s, counter, tot_num_lines + integer :: loop2, max_sites, ierr, ic, num_lines, line_counter, in_unit + logical :: found_e, found_s, frac + character(len=maxlen) :: dummy + character(len=maxlen), allocatable :: ctemp(:) + character(len=maxlen), allocatable :: atoms_label_tmp(:) + logical :: lconvert + + character(len=maxlen), allocatable :: in_data(:) + + ! read in the cell file + + ! count the lines + in_unit = io_file_unit() + open (in_unit, file=trim(seedname)//'.cell', form='formatted', status='old', err=101) + + num_lines = 0; tot_num_lines = 0 + do + read (in_unit, '(a)', iostat=ierr, err=200, end=210) dummy + dummy = adjustl(dummy) + tot_num_lines = tot_num_lines + 1 + if (.not. dummy(1:1) == '!' .and. .not. dummy(1:1) == '#') then + if (len(trim(dummy)) > 0) num_lines = num_lines + 1 + endif + + end do + +101 call io_error('Error: Problem opening input file '//trim(seedname)//'.cell') +200 call io_error('Error: Problem reading input file '//trim(seedname)//'.cell') +210 continue + rewind (in_unit) + + ! now read in for real - ignoring comments + allocate (in_data(num_lines), stat=ierr) + if (ierr /= 0) call io_error('Error allocating in_data in cell_get_atoms') + + line_counter = 0 + do loop = 1, tot_num_lines + read (in_unit, '(a)', iostat=ierr, err=200) dummy + dummy = utility_lowercase(dummy) + dummy = adjustl(dummy) + if (dummy(1:1) == '!' .or. dummy(1:1) == '#') cycle + if (len(trim(dummy)) == 0) cycle + line_counter = line_counter + 1 + in1 = index(dummy, '!') + in2 = index(dummy, '#') + if (in1 == 0 .and. in2 == 0) in_data(line_counter) = dummy + if (in1 == 0 .and. in2 > 0) in_data(line_counter) = dummy(:in2 - 1) + if (in2 == 0 .and. in1 > 0) in_data(line_counter) = dummy(:in1 - 1) + if (in2 > 0 .and. in1 > 0) in_data(line_counter) = dummy(:min(in1, in2) - 1) + end do + + close (in_unit) + + ! let's look for the atoms block (remember everything is lower case) + keyword = 'positions' + + found_s = .false. + do loop = 1, num_lines + ins = index(in_data(loop), trim(keyword)) + if (ins == 0) cycle + in = index(in_data(loop), '%block') + if (in == 0 .or. in > 1) cycle + if (index(in_data(loop), 'frac') > 0) then + frac = .true. + elseif (index(in_data(loop), 'abs') > 0) then + frac = .false. + else + cycle + endif + line_s = loop + if (found_s) then + call io_error('Error: Found %block'//trim(keyword)//' more than once in cell file') + endif + found_s = .true. + end do + + if (frac) then + keyword = 'positions_frac' + else + keyword = 'positions_abs' + end if + + found_e = .false. + do loop = 1, num_lines + ine = index(in_data(loop), trim(keyword)) + if (ine == 0) cycle + in = index(in_data(loop), '%endblock') + if (in == 0 .or. in > 1) cycle + line_e = loop + if (found_e) then + call io_error('Error: Found %block'//trim(keyword)//' more than once in cell file') + endif + found_e = .true. + end do + + if (.not. found_e) then + call io_error('Error: Found %block'//trim(keyword)//' but no %endblock'//trim(keyword)//' in cell file') + end if + + if (line_e <= line_s) then + call io_error('Error: %endblock'//trim(keyword)//' comes before %block'//trim(keyword)//' in input file') + end if + + ! now we know where the atoms block is + + lconvert = .false. + dummy = in_data(line_s + 1) + if (index(dummy, 'ang') .ne. 0) then + lconvert = .false. + line_s = line_s + 1 + elseif (index(dummy, 'bohr') .ne. 0) then + lconvert = .true. + line_s = line_s + 1 + endif + + num_atoms = line_e - 1 - (line_s + 1) + 1 + allocate (atoms_pos_frac_tmp(3, num_atoms), stat=ierr) + if (ierr /= 0) call io_error('Error allocating atoms_pos_frac_tmp in cell_get_atoms') + allocate (atoms_pos_cart_tmp(3, num_atoms), stat=ierr) + if (ierr /= 0) call io_error('Error allocating atoms_pos_cart_tmp in cell_get_atoms') + allocate (ctemp(num_atoms), stat=ierr) + if (ierr /= 0) call io_error('Error allocating ctemp in cell_get_atoms') + allocate (atoms_label_tmp(num_atoms), stat=ierr) + if (ierr /= 0) call io_error('Error allocating atoms_label_tmp in cell_get_atoms') + + counter = 0 + do loop = line_s + 1, line_e - 1 + dummy = in_data(loop) + counter = counter + 1 + if (frac) then + read (dummy, *, err=240, end=240) atoms_label_tmp(counter), (atoms_pos_frac_tmp(i, counter), i=1, 3) + else + read (dummy, *, err=240, end=240) atoms_label_tmp(counter), (atoms_pos_cart_tmp(i, counter), i=1, 3) + end if + end do + + if (lconvert) then + atoms_pos_cart_tmp = atoms_pos_cart_tmp*bohr2ang + end if + + call cell_get_real_lattice + + if (frac) then + do loop = 1, num_atoms + call utility_frac_to_cart(atoms_pos_frac_tmp(:, loop), atoms_pos_cart_tmp(:, loop), real_lattice) + end do + else + do loop = 1, num_atoms + call utility_cart_to_frac(atoms_pos_cart_tmp(:, loop), atoms_pos_frac_tmp(:, loop), recip_lattice) + end do + end if + + ! Now we sort the data into the proper structures + num_species = 1 + ctemp(1) = atoms_label_tmp(1) + do loop = 2, num_atoms + do loop2 = 1, loop - 1 + if (trim(atoms_label_tmp(loop)) == trim(atoms_label_tmp(loop2))) exit + if (loop2 == loop - 1) then + num_species = num_species + 1 + ctemp(num_species) = atoms_label_tmp(loop) + end if + end do + end do + + allocate (atoms_species_num(num_species), stat=ierr) + if (ierr /= 0) call io_error('Error allocating atoms_species_num in cell_get_atoms') + allocate (atoms_label(num_species), stat=ierr) + if (ierr /= 0) call io_error('Error allocating atoms_label in cell_get_atoms') + allocate (atoms_symbol(num_species), stat=ierr) + if (ierr /= 0) call io_error('Error allocating atoms_symbol in cell_get_atoms') + atoms_species_num(:) = 0 + + do loop = 1, num_species + atoms_label(loop) = ctemp(loop) + do loop2 = 1, num_atoms + if (trim(atoms_label(loop)) == trim(atoms_label_tmp(loop2))) then + atoms_species_num(loop) = atoms_species_num(loop) + 1 + end if + end do + end do + + max_sites = maxval(atoms_species_num) + allocate (atoms_pos_frac(3, max_sites, num_species), stat=ierr) + if (ierr /= 0) call io_error('Error allocating atoms_pos_frac in cell_get_atoms') + allocate (atoms_pos_cart(3, max_sites, num_species), stat=ierr) + if (ierr /= 0) call io_error('Error allocating atoms_pos_cart in cell_get_atoms') + + do loop = 1, num_species + counter = 0 + do loop2 = 1, num_atoms + if (trim(atoms_label(loop)) == trim(atoms_label_tmp(loop2))) then + counter = counter + 1 + atoms_pos_frac(:, counter, loop) = atoms_pos_frac_tmp(:, loop2) + atoms_pos_cart(:, counter, loop) = atoms_pos_cart_tmp(:, loop2) + end if + end do + end do + + ! Strip any numeric characters from atoms_label to get atoms_symbol + do loop = 1, num_species + atoms_symbol(loop) (1:2) = atoms_label(loop) (1:2) + ic = ichar(atoms_symbol(loop) (2:2)) + if ((ic .lt. ichar('a')) .or. (ic .gt. ichar('z'))) & + atoms_symbol(loop) (2:2) = ' ' + end do + + return + +240 call io_error('Error: Problem reading block keyword '//trim(keyword)) + + end subroutine cell_get_atoms + + !=========================================================================! + subroutine cell_calc_lattice + !=========================================================================! + ! Begin with a real lattice. Convert from bohr. Calculate a reciprocal + ! lattice and the volume of the cell + !------------------------------------------------------------------------- + ! Arguments: None + !------------------------------------------------------------------------- + ! Parent module variables used: real_lattice, recip_lattice, cell_volume + !------------------------------------------------------------------------- + ! Modules used: See below + !------------------------------------------------------------------------- + ! Key Internal Variables: None + !------------------------------------------------------------------------- + ! Necessary conditions: None + !------------------------------------------------------------------------- + ! Known Worries: None + !------------------------------------------------------------------------- + ! Written by Andrew Morris from the LinDOS program 11/10/2010 + !========================================================================= + use od_constants, only: pi, bohr2ang + implicit none + + ! THESE ARE IN BOHR, DON'T GET TRIPPED UP AGAIN! + ! real_lattice = real_lattice*bohr2ang + + call cell_get_real_lattice + + recip_lattice(1, 1) = real_lattice(2, 2)*real_lattice(3, 3) - & + real_lattice(3, 2)*real_lattice(2, 3) + recip_lattice(2, 1) = real_lattice(2, 3)*real_lattice(3, 1) - & + real_lattice(3, 3)*real_lattice(2, 1) + recip_lattice(3, 1) = real_lattice(2, 1)*real_lattice(3, 2) - & + real_lattice(3, 1)*real_lattice(2, 2) + recip_lattice(1, 2) = real_lattice(3, 2)*real_lattice(1, 3) - & + real_lattice(1, 2)*real_lattice(3, 3) + recip_lattice(2, 2) = real_lattice(3, 3)*real_lattice(1, 1) - & + real_lattice(1, 3)*real_lattice(3, 1) + recip_lattice(3, 2) = real_lattice(3, 1)*real_lattice(1, 2) - & + real_lattice(1, 1)*real_lattice(3, 2) + recip_lattice(1, 3) = real_lattice(1, 2)*real_lattice(2, 3) - & + real_lattice(2, 2)*real_lattice(1, 3) + recip_lattice(2, 3) = real_lattice(1, 3)*real_lattice(2, 1) - & + real_lattice(2, 3)*real_lattice(1, 1) + recip_lattice(3, 3) = real_lattice(1, 1)*real_lattice(2, 2) - & + real_lattice(2, 1)*real_lattice(1, 2) + + ! * Calculate cell volume + cell_volume = real_lattice(1, 1)*recip_lattice(1, 1) + & + real_lattice(2, 1)*recip_lattice(1, 2) + & + real_lattice(3, 1)*recip_lattice(1, 3) + + if (cell_volume < 0.0_dp) then ! Left handed set + cell_volume = -cell_volume + endif + + ! Scale reciprocal lattice by 2*pi/volume + recip_lattice(:, :) = recip_lattice(:, :)*pi*2.0_dp/cell_volume + + end subroutine cell_calc_lattice + + !=========================================================================! + subroutine cell_report_parameters + !========================================================================= + ! Begin with a real lattice. Convert from bohr. Calculate a reciprocal + ! lattice and the volume of the cell + !------------------------------------------------------------------------- + ! Arguments: None + !------------------------------------------------------------------------- + ! Parent module variables used: real_lattice, recip_lattice, cell_volume + !------------------------------------------------------------------------- + ! Modules used: See below + !------------------------------------------------------------------------- + ! Key Internal Variables: None + !------------------------------------------------------------------------- + ! Necessary conditions: None + !------------------------------------------------------------------------- + ! Known Worries: None + !------------------------------------------------------------------------- + ! Written by J R Yates, modified A J Morris Dec 2010 + !========================================================================= + use od_io, only: stdout + + implicit none + + integer :: i + + write (stdout, '(30x,a21)') 'Lattice Vectors (Ang)' + write (stdout, 101) 'a_1', (real_lattice(1, I), i=1, 3) + write (stdout, 101) 'a_2', (real_lattice(2, I), i=1, 3) + write (stdout, 101) 'a_3', (real_lattice(3, I), i=1, 3) + + write (stdout, *) + + write (stdout, '(24x,a33)') 'Reciprocal-Space Vectors (Ang^-1)' + write (stdout, 101) 'b_1', (recip_lattice(1, I), i=1, 3) + write (stdout, 101) 'b_2', (recip_lattice(2, I), i=1, 3) + write (stdout, 101) 'b_3', (recip_lattice(3, I), i=1, 3) + + write (stdout, *) + write (stdout, '(19x,a17,3x,f11.5)', advance='no') & + 'Unit Cell Volume:', cell_volume + + write (stdout, '(2x,a7)') '(Ang^3)' + write (stdout, *) + + return +101 format(20x, a3, 2x, 3F11.6) + + end subroutine cell_report_parameters + + subroutine cell_dist + use od_comms, only: comms_bcast, on_root + use od_io, only: io_error + implicit none + + integer :: max_sites, ierr + + call comms_bcast(real_lattice(1, 1), 9) + call comms_bcast(recip_lattice(1, 1), 9) + call comms_bcast(cell_volume, 1) + + !call comms_bcast(kpoint_r(:,:) + !call comms_bcast(kpoint_r_cart(:,:) + !call comms_bcast(kpoint_weight(:) + + call comms_bcast(nkpoints, 1) + call comms_bcast(kpoint_grid_dim(1), 3) + + !-------------------------------------------------------------------------! + + call comms_bcast(num_atoms, 1) + call comms_bcast(num_species, 1) + if (num_atoms > 0) then + if (.not. on_root) then + allocate (atoms_species_num(num_species), stat=ierr) + if (ierr /= 0) call io_error('Error allocating atoms_species_num in cell_dist') + end if + call comms_bcast(atoms_species_num(1), num_species) + max_sites = maxval(atoms_species_num) + if (.not. on_root) then + allocate (atoms_pos_frac(3, max_sites, num_species), stat=ierr) + if (ierr /= 0) call io_error('Error allocating atoms_pos_frac in cell_dist') + allocate (atoms_pos_cart(3, max_sites, num_species), stat=ierr) + if (ierr /= 0) call io_error('Error allocating atoms_pos_cart in cell_dist') + allocate (atoms_label(num_species), stat=ierr) + if (ierr /= 0) call io_error('Error allocating atoms_label in cell_dist') + allocate (atoms_symbol(num_species), stat=ierr) + if (ierr /= 0) call io_error('Error allocating atoms_symbol in cell_dist') + end if + call comms_bcast(atoms_pos_frac(1, 1, 1), 3*num_species*max_sites) + call comms_bcast(atoms_pos_cart(1, 1, 1), 3*num_species*max_sites) + call comms_bcast(atoms_label(1), len(atoms_label(1))*num_species) + call comms_bcast(atoms_symbol(1), len(atoms_symbol(1))*num_species) + endif + call comms_bcast(num_crystal_symmetry_operations, 1) + if (num_crystal_symmetry_operations > 0) then + if (.not. on_root) then + allocate (crystal_symmetry_operations(3, 3, num_crystal_symmetry_operations), stat=ierr) + if (ierr /= 0) call io_error(" Error : cannot allocate crystal_symmetry_operations in cell_dist") + allocate (crystal_symmetry_disps(3, num_crystal_symmetry_operations), stat=ierr) + if (ierr /= 0) call io_error(" Error : cannot allocate crystal_symmetry_disps in cell_dist") + endif + call comms_bcast(crystal_symmetry_operations(1, 1, 1), 3*3*num_crystal_symmetry_operations) + call comms_bcast(crystal_symmetry_disps(1, 1), 3*num_crystal_symmetry_operations) + end if + + end subroutine cell_dist + + !=========================================================================! + subroutine cell_get_real_lattice + !========================================================================= + ! This subroutine reads the lattice parameters from the bands file in + ! order to have them stored when the frac_to_cart and cart_frac subroutines + ! are called. Independently of having used the elec_read_band_energy + ! subroutine before. + + use od_comms, only : on_root + use od_io, only : io_file_unit, seedname, filename_len,stdout, io_time,& + io_error + use od_constants, only : bohr2ang + + integer :: band_unit + character(filename_len) :: band_filename + + !Open the bands file + band_unit=io_file_unit() + band_filename=trim(seedname)//".bands" +! print*,'band_filename=',band_filename + + ! Read the header from the bands file + if(on_root) then + open(unit=band_unit,file=band_filename,status="old",form='formatted')!,err=100) +!100 call io_error('Error: Problem opening bands file in +!cell_get_real_lattice') + read (band_unit,*) + read (band_unit,*) + read (band_unit,*) + read (band_unit,*) + read (band_unit,*) + read (band_unit,*) + read (band_unit,*) real_lattice(:,1) + read (band_unit,*) real_lattice(:,2) + read (band_unit,*) real_lattice(:,3) + end if + real_lattice=real_lattice*bohr2ang + if(on_root) close (unit=band_unit) + + end subroutine cell_get_real_lattice + + !=========================================================================! + subroutine cell_calc_kpoint_r_cart + !========================================================================= + ! This subroutine calculates the cartesian coordinates of the k points + use od_algorithms, only : utility_reciprocal_frac_to_cart + use od_comms, only : my_node_id + use od_io, only : io_file_unit, seedname, filename_len,stdout, io_time,& + io_error +! use od_electronic, only : elec_read_band_energy + + integer :: i,ik,loop,ierr + real(kind=dp),allocatable,dimension(:,:) :: kpoint_r_tmp + real(kind=dp),allocatable,dimension(:,:) :: kpoint_r_cart_tmp + + allocate(kpoint_r_tmp(3,nkpoints),stat=ierr) + if (ierr/=0) call io_error('Error allocating kpoint_r_tmp in& + cell_calc_kpoint_r_cart') + allocate(kpoint_r_cart_tmp(3,nkpoints),stat=ierr) + if (ierr/=0) call io_error('Error allocating kpoint_r_cart_tmp in& + cell_calc_kpoint_r_cart') + + kpoint_r_tmp=kpoint_r + + !This is to be sure that the k point fractional coordinates are stored. + !If they are, the elec_read_band_energy will return. +! call elec_read_band_energy + + call cell_get_real_lattice + + call cell_calc_lattice + + do loop=1,num_kpoints_on_node(my_node_id) + call utility_reciprocal_frac_to_cart(kpoint_r_tmp(:,loop),kpoint_r_cart_tmp(:,loop),recip_lattice) +! print*,kpoint_r_tmp(1,loop),kpoint_r_tmp(2,loop),kpoint_r_tmp(3,loop),& +! kpoint_r_cart_tmp(1,loop),kpoint_r_cart_tmp(2,loop),kpoint_r_cart_tmp(3,loop) +!print*,loop,kpoint_r_cart_tmp(:,loop),recip_lattice + end do + + kpoint_r_cart=kpoint_r_cart_tmp +! do loop=1,num_kpoints_on_node(my_node_id) +! print*,kpoint_r_tmp(1,loop),kpoint_r_cart(1,loop),& +! kpoint_r_tmp(2,loop),kpoint_r_cart(2,loop),& +! kpoint_r_tmp(3,loop),kpoint_r_cart(3,loop) +! end do + + deallocate(kpoint_r_tmp,stat=ierr) + if(ierr/=0) call io_error('Error: cell_calc_kpoint_r_cart - & + failed to deallocate kpoint_r_tmp') + + deallocate(kpoint_r_cart_tmp,stat=ierr) + if(ierr/=0) call io_error('Error: cell_calc_kpoint_r_cart - & + failed to deallocate kpoint_r_cart_tmp') + + + + end subroutine cell_calc_kpoint_r_cart + +endmodule od_cell diff --git a/optados/src/comms.F90 b/optados/src/comms.F90 old mode 100644 new mode 100755 diff --git a/optados/src/constants.f90 b/optados/src/constants.f90 old mode 100644 new mode 100755 index d02bc3ef..4ac4b961 --- a/optados/src/constants.f90 +++ b/optados/src/constants.f90 @@ -48,6 +48,24 @@ module od_constants complex(dp), parameter, public :: cmplx_0 = (0.0_dp, 0.0_dp) complex(dp), parameter, public :: cmplx_i = (0.0_dp, 1.0_dp) + !Optics constants + real(kind=dp), parameter,public :: epsilon_0 = 8.8541878176E-12_dp + real(kind=dp), parameter,public :: e_charge = 1.602176487E-19_dp + real(kind=dp), parameter,public :: e_mass = 9.10938215E-31_dp + real(kind=dp), parameter,public :: hbar = 1.054571628E-34_dp + real(kind=dp), parameter,public :: c_speed = 299792458.0_dp + + !Photoemission constants + real(kind=dp), parameter,public :: epsilon_zero = 55.26349406_dp !e^2 GeV^-1 fm^-1 + real(kind=dp), parameter,public :: j_to_ev = 6.24150934E+18_dp !J eV^-1 + real(kind=dp), parameter,public :: ev_to_j = 1.602176565E-19_dp !eV J^-1 + real(kind=dp), parameter,public :: ev_to_hartree = 0.03674932379_dp !eV Ha^-1 + real(kind=dp), parameter,public :: rad_to_deg = 57.2957795_dp !deg rad^-1 + real(kind=dp), parameter,public :: deg_to_rad = 0.0174532925_dp !rad^-1 to deg + real(kind=dp), parameter,public :: boltzmann = 1.38064852E-23_dp !J K^-1 + real(kind=dp), parameter,public :: kB = 8.617333262E-5_dp ! ev K^-1 + real(kind=dp), parameter,public :: ge = 10.24633_dp + character(len=3), parameter, dimension(109), public :: periodic_table_name = (/ & & 'H ', 'He', & & 'Li', 'Be', 'B ', 'C ', 'N ', 'O ', 'F ', 'Ne', & diff --git a/optados/src/core.f90 b/optados/src/core.f90 old mode 100644 new mode 100755 diff --git a/optados/src/dos.f90 b/optados/src/dos.f90 old mode 100644 new mode 100755 diff --git a/optados/src/dos_utils.f90 b/optados/src/dos_utils.f90 old mode 100644 new mode 100755 diff --git a/optados/src/electronic.f90 b/optados/src/electronic.f90 old mode 100644 new mode 100755 index bbc254d7..b1eefb2c --- a/optados/src/electronic.f90 +++ b/optados/src/electronic.f90 @@ -40,6 +40,11 @@ module od_electronic complex(kind=dp), allocatable, public, save :: optical_mat(:, :, :, :, :) complex(kind=dp), allocatable, public, save :: elnes_mat(:, :, :, :, :) + !Additional variables for photoemission.- V.Chang Nov-2020 + real(kind=dp), allocatable, public, save :: band_curvature(:,:,:,:,:) + complex(kind=dp), allocatable, public, save :: foptical_mat(:,:,:,:,:) + + real(kind=dp), public, save :: efermi ! The fermi energy we finally decide on logical, public, save :: efermi_set = .false. ! Have we set efermi? real(kind=dp), public, save :: unshifted_efermi ! The fermi energy we finally decide on, perhaps not set to 0 @@ -114,6 +119,11 @@ module od_electronic public :: elec_elnes_find_channel_names public :: elec_elnes_find_channel_numbers + !Additional functions for photoemission - V.Chang Nov-2020 + public :: elec_read_band_curvature + public :: elec_read_foptical_mat + + !-------------------------------------------------------------------------! contains @@ -294,6 +304,123 @@ subroutine elec_read_band_gradient end subroutine elec_read_band_gradient + !========================================================================= + subroutine elec_read_band_curvature + !========================================================================= + ! Read the .ddome file in paralell if appropriate. These are the + ! curvatures of the bands at each kpoint. + !------------------------------------------------------------------------- + ! Arguments: None + !------------------------------------------------------------------------- + ! Parent module variables: band_curvature,nspins,nbands + !------------------------------------------------------------------------- + ! Modules used: See below + !------------------------------------------------------------------------- + ! Key Internal Variables: None + !------------------------------------------------------------------------- + ! Necessary conditions: None + !------------------------------------------------------------------------- + ! Known Worries: None + !------------------------------------------------------------------------- + ! Written by V Chang Nov 2020 + !========================================================================= + use od_comms, only : on_root, my_node_id, num_nodes, root_id,& + & comms_recv, comms_send, comms_bcast + use od_io, only : io_time, filename_len, seedname, stdout, io_file_unit,& + & io_error + use od_cell, only : num_kpoints_on_node,nkpoints + use od_constants,only : bohr2ang, H2eV + use od_parameters, only : legacy_file_format,iprint,devel_flag + use od_algorithms, only : algor_dist_array + implicit none + + integer :: curvature_unit,i,j,ib,jb,is,ik,inodes,ierr,loop + character(filename_len) :: curvature_filename + character(len=80) :: header + logical :: exists + real(kind=dp) :: time0, time1,file_version + real(kind=dp), parameter :: file_ver=1.0_dp + ! Check that we haven't already done this. + if(allocated(band_curvature)) return + + ! first try to read a effective mass file + + curvature_filename=trim(seedname)//".ddome_bin" + + if(on_root) inquire(file=curvature_filename,exist=exists) + call comms_bcast(exists,1) + + if(exists) then ! good. We are reading from a velocity file + + time0=io_time() + if(on_root) then + if(iprint>1) write(stdout,'(a)') ' ' + if(iprint>1) write(stdout,'(a)') ' Reading band curvature from file:'//trim(curvature_filename) + curvature_unit=io_file_unit() + curvature_filename=trim(seedname)//".ddome_bin" + open(unit=curvature_unit,file=curvature_filename,status="old",form='unformatted',err=102) + read(curvature_unit) file_version + if( (file_version-file_ver)>0.001_dp) & + call io_error('Error: Trying to read newer version of ddome_bin file. Update optados!') + read(curvature_unit) header + if(iprint>1) write(stdout,*) trim(header) + + end if + ! Figure out how many kpoint should be on each node + call algor_dist_array(nkpoints,num_kpoints_on_node) + allocate(band_curvature(1:nbands,1:3,1:3,1:num_kpoints_on_node(my_node_id),1:nspins),stat=ierr) + if (ierr/=0) call io_error('Error: Problem allocating band_curvature in elec_read_band_curvature') + + if(on_root) then + do inodes=1,num_nodes-1 + do ik=1,num_kpoints_on_node(inodes) + do is=1,nspins + do ib=1,nbands + do i=1,3 + do j=1,3 + read(curvature_unit) band_curvature(ib,i,j,ik,is) + end do + end do + end do + end do + end do + call comms_send(band_curvature(1,1,1,1,1),nbands*3*3*nspins*num_kpoints_on_node(inodes),inodes) + end do + do ik=1,num_kpoints_on_node(0) + do is=1,nspins + do ib=1,nbands + do i=1,3 + do j=1,3 + read(curvature_unit) band_curvature(ib,i,j,ik,is) + end do + end do + end do + end do + end do + end if + + if(.not. on_root) then + call comms_recv(band_curvature(1,1,1,1,1),nbands*3*3*nspins*num_kpoints_on_node(my_node_id),root_id) + end if + + if(on_root) close (unit=curvature_unit) + + ! Convert all band curvatures to eV Ang^2 + band_curvature=band_curvature*bohr2ang*bohr2ang*H2eV + + + time1=io_time() + if(on_root.and.iprint>1) write(stdout,'(1x,a40,f11.3,a)') 'Time to read band curvature',time1-time0,' (sec)' + + end if + + return + +101 call io_error('Error: Problem opening cst_vel file in read_band_curvature') +102 call io_error('Error: Problem opening dome_bin file in read_band_curvature') + + end subroutine elec_read_band_curvature + !========================================================================= subroutine elec_read_optical_mat !========================================================================= @@ -437,6 +564,109 @@ subroutine elec_read_optical_mat end subroutine elec_read_optical_mat + !========================================================================= + subroutine elec_read_foptical_mat + !========================================================================= + ! Read the .fem_bin file in paralell if appropriate. These are the + ! free electron matrix at each kpoint. + !------------------------------------------------------------------------- + ! Arguments: None + !------------------------------------------------------------------------- + ! Parent module variables: foptical_mat,nspins,nbands + !------------------------------------------------------------------------- + ! Modules used: See below + !------------------------------------------------------------------------- + ! Key Internal Variables: None + !------------------------------------------------------------------------- + ! Necessary conditions: None + !------------------------------------------------------------------------- + ! Known Worries: None + !------------------------------------------------------------------------- + ! Written by V Chang Nov 2020 + !========================================================================= + use od_comms, only : on_root, my_node_id, num_nodes, root_id,& + & comms_recv, comms_send + use od_io, only : io_time, filename_len, seedname, stdout, io_file_unit,& + & io_error + use od_cell, only : num_kpoints_on_node,nkpoints + use od_constants,only : bohr2ang, H2eV + use od_parameters, only : legacy_file_format,iprint,devel_flag + use od_algorithms, only : algor_dist_array + implicit none + + integer :: gradient_unit,i,ib,jb,is,ik,inodes,ierr + character(filename_len) :: gradient_filename + character(len=80) :: header + real(kind=dp) :: time0, time1,file_version + real(kind=dp), parameter :: file_ver=1.0_dp + + + ! Check that we haven't already done this. + + if(allocated(foptical_mat)) return + + time0=io_time() + if(on_root) then + gradient_unit=io_file_unit() + gradient_filename=trim(seedname)//".fem_bin" + if(iprint>1) write(stdout,'(1x,a)') 'Reading foptical matrix elements from file: '//trim(gradient_filename) + open(unit=gradient_unit,file=gradient_filename,status="old",form='unformatted',err=102) + read(gradient_unit) file_version + if( (file_version-file_ver)>0.001_dp) & + call io_error('Error: Trying to read newer version of fem_bin file. Update optados!') + read(gradient_unit) header + if(iprint>1) write(stdout,'(1x,a)') trim(header) + endif + + + ! Figure out how many kpoints should be on each node + call algor_dist_array(nkpoints,num_kpoints_on_node) + allocate(foptical_mat(1:nbands+1,1:nbands+1,1:3,1:num_kpoints_on_node(my_node_id),1:nspins),stat=ierr) + if (ierr/=0) call io_error('Error: Problem allocating foptical_mat in elec_read_optical_mat') + if(on_root) then + do inodes=1,num_nodes-1 + do ik=1,num_kpoints_on_node(inodes) + do is=1,nspins + read(gradient_unit) (((foptical_mat(ib,jb,i,ik,is),ib=1,nbands+1)& + ,jb=1,nbands+1),i=1,3) + end do + end do + call comms_send(foptical_mat(1,1,1,1,1),(nbands+1)*(nbands+1)*3*nspins*num_kpoints_on_node(inodes),inodes) + end do + do ik=1,num_kpoints_on_node(0) + do is=1,nspins + read(gradient_unit) (((foptical_mat(ib,jb,i,ik,is),ib=1,nbands+1),jb=1,nbands+1),i=1,3) + end do + end do + end if + + if(.not. on_root) then + call comms_recv(foptical_mat(1,1,1,1,1),(nbands+1)*(nbands+1)*3*nspins*num_kpoints_on_node(my_node_id),root_id) + end if + + if(on_root) close (unit=gradient_unit) + ! Convert all band gradients to eV Ang + if(legacy_file_format) then + foptical_mat=optical_mat*bohr2ang*bohr2ang*H2eV + else + foptical_mat=optical_mat*bohr2ang*H2eV + end if + + time1=io_time() + if(on_root.and.iprint>1) then + write(stdout,'(1x,a59,f11.3,a8)') & + '+ Time to read Free electron Matrix Elements & + & ',time1-time0,' (sec) +' + endif + + return + + +102 call io_error('Error: Problem opening fem_bin file in read_band_foptical_mat') + + end subroutine elec_read_foptical_mat + + !========================================================================= subroutine elec_read_band_energy !(band_energy,kpoint_r,kpoint_weight) !========================================================================= diff --git a/optados/src/io.f90 b/optados/src/io.f90 old mode 100644 new mode 100755 diff --git a/optados/src/jdos.f90 b/optados/src/jdos.f90 old mode 100644 new mode 100755 diff --git a/optados/src/jdos_utils.f90 b/optados/src/jdos_utils.f90 old mode 100644 new mode 100755 index 895ff663..6aedf2b9 --- a/optados/src/jdos_utils.f90 +++ b/optados/src/jdos_utils.f90 @@ -48,6 +48,7 @@ module od_jdos_utils !------------------------------------------------------------------------------- ! P U B L I C F U N C T I O N S public :: jdos_utils_calculate + public :: setup_energy_scale !------------------------------------------------------------------------------- real(kind=dp), save :: delta_bins ! Width of bins @@ -104,7 +105,7 @@ subroutine jdos_utils_calculate(matrix_weights, weighted_jdos) ! Now everything is set up, we can perform the dos accumulation in parellel time0 = io_time() - call setup_energy_scale + call setup_energy_scale(E) if (fixed) then if (calc_weighted_jdos) then @@ -174,7 +175,7 @@ subroutine jdos_utils_calculate(matrix_weights, weighted_jdos) end subroutine jdos_utils_calculate !=============================================================================== - subroutine setup_energy_scale + subroutine setup_energy_scale(E) !=============================================================================== ! Sets up all broadening independent DOS concerns ! Calls the relevant dos calculator. @@ -189,6 +190,7 @@ subroutine setup_energy_scale integer :: idos, ierr real(kind=dp) :: max_band_energy + real(kind=dp), intent(out), allocatable, optional :: E(:) if (jdos_max_energy < 0.0_dp) then ! we have to work it out ourselves max_band_energy = maxval(band_energy) diff --git a/optados/src/od2od.f90 b/optados/src/od2od.f90 old mode 100644 new mode 100755 diff --git a/optados/src/optados.f90 b/optados/src/optados.f90 old mode 100644 new mode 100755 index 991a691b..c17009fd --- a/optados/src/optados.f90 +++ b/optados/src/optados.f90 @@ -38,7 +38,7 @@ program optados use od_io, only: io_get_seedname, io_time, io_date, io_file_unit,&! Functions & stdout, stderr, seedname ! Variables use od_parameters, only: param_read, param_write_header, param_Dist, param_write, & - param_dealloc, pdos, pdis, dos, jdos, core, optics, iprint, param_write_atomic_coord + param_dealloc, pdos, pdis, dos, jdos, core, optics, photo, iprint, param_write_atomic_coord use od_cell, only: cell_calc_lattice, cell_report_parameters, cell_dist use od_electronic, only: elec_read_band_energy, elec_read_band_energy_ordered, elec_report_parameters use od_dos, only: dos_calculate @@ -47,6 +47,7 @@ program optados use od_pdos, only: pdos_calculate use od_pdis, only: pdis_calculate use od_optics, only: optics_calculate + use od_photo, only : photo_calculate use od_build, only: build_info implicit none @@ -201,6 +202,24 @@ program optados endif !-------------------------------------------------------------------------! + !-------------------------------------------------------------------------! + ! C A L L P H O T O E M I S S I O N R O U T I N E S + if(photo) then + time0=io_time() + call photo_calculate + time1=io_time() + if(on_root) then + write(stdout,'(1x,a78)') '| |' + write(stdout,'(1x,a59,f11.3,a8)') & + '+ Time to calculate Photoemission ',time1-time0,' (sec) +' + write(stdout,'(1x,a78)') '+============================================================================+' + write(stdout,*) ' ' + write(stdout,*) ' ' + endif + endif + !-------------------------------------------------------------------------! + + !-------------------------------------------------------------------------! ! C A L L J D O S R O U T I N E S if (jdos) then @@ -219,6 +238,8 @@ program optados endif !-------------------------------------------------------------------------! + + !-------------------------------------------------------------------------! ! F I N A L I S E call param_dealloc diff --git a/optados/src/optics.f90 b/optados/src/optics.f90 old mode 100644 new mode 100755 index 29dbfdfe..a488d52c --- a/optados/src/optics.f90 +++ b/optados/src/optics.f90 @@ -23,11 +23,19 @@ !=============================================================================== module od_optics - use od_constants, only: dp + use od_constants, only: dp,epsilon_0,e_charge,e_mass,hbar,c_speed implicit none private public :: optics_calculate + public :: make_weights + public :: calc_epsilon_2 + public :: calc_epsilon_1 + public :: calc_conduct + public :: calc_refract + public :: calc_loss_fn + public :: calc_absorp + public :: calc_reflect type :: graph_labels character(20) :: name @@ -65,12 +73,6 @@ module od_optics integer :: N integer :: N2 - real(kind=dp), parameter :: epsilon_0 = 8.8541878176E-12_dp - real(kind=dp), parameter :: e_charge = 1.602176487E-19_dp - real(kind=dp), parameter :: e_mass = 9.10938215E-31_dp - real(kind=dp), parameter :: hbar = 1.054571628E-34_dp - real(kind=dp), parameter :: c_speed = 299792458.0_dp - contains subroutine optics_calculate @@ -101,14 +103,14 @@ subroutine optics_calculate call elec_read_optical_mat ! Form matrix element - call make_weights + call make_weights(matrix_weights) ! Send matrix element to jDOS routine and get weighted jDOS back call jdos_utils_calculate(matrix_weights, weighted_jdos) ! Calculate weighted DOS at Ef for intraband term if (optics_intraband) then - allocate (dos_matrix_weights(size(matrix_weights, 5), nbands, num_kpoints_on_node(my_node_id), nspins)) + allocate (dos_matrix_weights(size(matrix_weights, 5), nbands,num_kpoints_on_node(my_node_id), nspins)) allocate (dos_at_e(3, nspins)) allocate (weighted_dos_at_e(nspins, size(matrix_weights, 5))) weighted_dos_at_e = 0.0_dp @@ -124,7 +126,7 @@ subroutine optics_calculate if (on_root) then ! Calculate epsilon_2 - call calc_epsilon_2 + call calc_epsilon_2(weighted_jdos,weighted_dos_at_e) ! Calculate epsilon_1 call calc_epsilon_1 @@ -154,7 +156,7 @@ end subroutine optics_calculate ! Subroutines go here !*************************************************************** - subroutine make_weights + subroutine make_weights(matrix_weights) !*************************************************************** use od_constants, only: dp use od_electronic, only: nbands, nspins, optical_mat, num_electrons, & @@ -165,6 +167,8 @@ subroutine make_weights use od_io, only: io_error, stdout use od_comms, only: my_node_id + real(kind=dp), intent(out),allocatable, dimension(:, :, :, :, :) :: matrix_weights + real(kind=dp), dimension(3) :: qdir real(kind=dp), dimension(3) :: qdir1 real(kind=dp), dimension(3) :: qdir2 @@ -492,7 +496,7 @@ subroutine make_weights end subroutine make_weights !*************************************************************** - subroutine calc_epsilon_2 + subroutine calc_epsilon_2(weighted_jdos,weighted_dos_at_e) !*************************************************************** ! This subroutine calculates epsilon_2 @@ -502,6 +506,9 @@ subroutine calc_epsilon_2 use od_jdos_utils, only: E, jdos_nbins use od_parameters, only: optics_intraband, optics_drude_broadening + real(kind=dp), intent(in), allocatable, dimension(:, :, :) :: weighted_jdos + real(kind=dp), intent(in), allocatable, dimension(:, :) :: weighted_dos_at_e + integer :: N_energy integer :: N integer :: N_spin diff --git a/optados/src/parameters.f90 b/optados/src/parameters.f90 old mode 100644 new mode 100755 index 63122fa4..716e82e3 --- a/optados/src/parameters.f90 +++ b/optados/src/parameters.f90 @@ -59,6 +59,8 @@ module od_parameters logical, public, save :: compare_jdos logical, public, save :: optics logical, public, save :: core + logical, public, save :: photo + !Broadening parameters logical, public, save :: fixed @@ -117,6 +119,28 @@ module od_parameters real(kind=dp), public, save :: LAI_lorentzian_offset logical, public, save :: LAI_lorentzian + ! Photoemission parameters - V.Chang Nov-2020 + character(len=20), public, save :: photo_model + character(len=20), public, save :: write_photo_matrix + character(len=20), public, save :: momentum + logical, public, save :: angle_resolution + character(len=20), public, save :: resolution_type + real(kind=dp) , public, save :: phi_lower + real(kind=dp) , public, save :: phi_upper + real(kind=dp) , public, save :: theta_lower + real(kind=dp) , public, save :: theta_upper + real(kind=dp) , public, save :: photon_energy + real(kind=dp) , public, save :: bulk_length + real(kind=dp) , public, save :: temp + real(kind=dp) , public, save :: elec_field + real(kind=dp) , public, save :: imfp_const + logical, public, save :: e_units + logical, public, save :: mte + real(kind=dp), public, save :: work_function + real(kind=dp), public, save :: surface_area + real(kind=dp), public, save :: slab_volume + + real(kind=dp), public, save :: lenconfac private @@ -168,6 +192,7 @@ subroutine param_read() dos = .false.; pdos = .false.; pdis = .false.; jdos = .false.; optics = .false. core = .false.; compare_dos = .false.; compare_jdos = .false. + photo=.false. call param_get_vector_length('task', found, i_temp) if (found .and. i_temp > 0) then allocate (task_string(i_temp), stat=ierr) @@ -190,6 +215,8 @@ subroutine param_read() dos = .true.; compare_dos = .true. elseif (index(task_string(loop), 'dos') > 0) then dos = .true. + elseif(index(task_string(loop), 'photoemission')>0) then + photo=.true. elseif (index(task_string(loop), 'none') > 0) then dos = .false.; pdos = .false.; jdos = .false.; optics = .false.; core = .false. elseif (index(task_string(loop), 'all') > 0) then @@ -405,14 +432,68 @@ subroutine param_read() call param_get_keyword('lai_lorentzian_offset', found, r_value=LAI_lorentzian_offset) if (LAI_lorentzian_offset .lt. 0.0_dp) call io_error('Error: LAI_lorentzian_offset must be positive') + ! Photoemission parameters - V.Chang Nov-2020 + + momentum = 'crystal' + call param_get_keyword('momentum',found,c_value=momentum) + if(index(momentum,'kp')==0 .and. index(momentum,'crystal')==0 .and. index(momentum,'operator')==0) & + call io_error('Error: value of momentum not recognised in param_read') + + write_photo_matrix = 'slab' + call param_get_keyword('write_photo_matrix',found,c_value=write_photo_matrix) + if(index(write_photo_matrix,'slab')==0 .and. index(write_photo_matrix,'all')==0 ) & + call io_error('Error: value of photoemission output not recognised in param_read') + + photo_model = '1step' + call param_get_keyword('photo_model',found,c_value=photo_model) + if(index(photo_model,'3step')==0 .and. index(photo_model,'1step')==0 ) & + call io_error('Error: value of photoemission model not recognised in param_read') + + call param_get_keyword('work_function',found,r_value=work_function) + if(photo .and. .not. found) & + call io_error('Error: please set workfunction for photoemission calculation') + + theta_lower = 0.0_dp + call param_get_keyword('theta_lower',found,r_value=theta_lower) + theta_upper = 90.0_dp + call param_get_keyword('theta_upper',found,r_value=theta_upper) + phi_lower = 0.0_dp + call param_get_keyword('phi_lower',found,r_value=phi_lower) + phi_upper = 90.0_dp + call param_get_keyword('phi_upper',found,r_value=phi_upper) + call param_get_keyword('photon_energy',found,r_value=photon_energy) + if(photo .and. .not. found) & + call io_error('Error: please set photon energy for photoemission calculation') + bulk_length = 10.0_dp + call param_get_keyword('bulk_length',found,r_value=bulk_length) + temp = 298.0_dp + call param_get_keyword('temp',found,r_value=temp) + + call param_get_keyword('surface_area',found,r_value=surface_area) + if(photo .and. .not. found) & + call io_error('Error: please set surface area for photoemission calculation') + + call param_get_keyword('slab_volume',found,r_value=slab_volume) + if(photo .and. .not. found) & + call io_error('Error: please set volume of the slab for photoemission calculation') + + elec_field = 0.00_dp + call param_get_keyword('elec_field',found,r_value=elec_field) + + imfp_const=0.0_dp + call param_get_keyword('imfp_const',found,r_value=imfp_const) + if(photo .and. .not. found) & + call io_error('Error: constant imfp, but imfp_const is not set') + num_atoms = 0 num_species = 0 num_crystal_symmetry_operations = 0 - if (pdos .or. pdis .or. core .or. optics) then + if (pdos .or. pdis .or. core .or. optics .or. photo) then ! try to read in the atoms from the cell file. ! We don't need them otherwise, so let's not bother ! if(index(devel_flag,'old_filename')>0) then - ! No longer need to call get_atoms as we're forcing people who use the legacy code to make an -out.cell + ! No longer need to call get_atoms as we're forcing people who use the + ! legacy code to make an -out.cell ! call cell_get_atoms ! else call cell_read_cell @@ -669,6 +750,12 @@ subroutine param_write else write (stdout, '(1x,a78)') '| Output Core-level Spectra : False |' endif + !Photoemission + if(photo) then + write(stdout,'(1x,a78)') '| Photoemission Calculation : True |' + else + write(stdout,'(1x,a78)') '| Photoemission Calculation : False |' + endif write (stdout, '(1x,a46,2x,i3,26x,a1)') '| iprint level :', iprint, '|' if (legacy_file_format) then write (stdout, '(1x,a78)') '| Use CASTEP < 6.0 file format : True |' @@ -1520,6 +1607,12 @@ subroutine param_dist call comms_bcast(legacy_file_format, 1) call comms_bcast(projectors_string, len(projectors_string)) call comms_bcast(set_efermi_zero, 1) + + call comms_bcast(photo_model,len(photo_model)) + call comms_bcast(momentum,len(momentum)) + + + ! call comms_bcast(num_exclude_bands, 1) if (num_exclude_bands > 1) then diff --git a/optados/src/pdis.f90 b/optados/src/pdis.f90 old mode 100644 new mode 100755 diff --git a/optados/src/pdos.F90 b/optados/src/pdos.F90 old mode 100644 new mode 100755 diff --git a/optados/src/photo.f90 b/optados/src/photo.f90 new file mode 100755 index 00000000..aaf38246 --- /dev/null +++ b/optados/src/photo.f90 @@ -0,0 +1,2103 @@ +!-*- mode: F90; mode: font-lock; column-number-mode: true -*-! +! +! This file is part of OptaDOS +! +! OptaDOS - For obtaining electronic structure properties based on +! integrations over the Brillouin zone +! Copyright (C) 2011 Andrew J. Morris, R. J. Nicholls, C. J. Pickard +! and J. R. Yates +! +! This program is free software: you can redistribute it and/or modify +! it under the terms of the GNU General Public License as published by +! the Free Software Foundation, either version 3 of the License, or +! (at your option) any later version. +! +! This program is distributed in the hope that it will be useful, +! but WITHOUT ANY WARRANTY; without even the implied warranty of +! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +! GNU General Public License for more details. +! +! You should have received a copy of the GNU General Public License +! along with this program. If not, see . +! +!=============================================================================== +module od_photo + + use od_constants, only : dp + + implicit none + private + public :: photo_calculate + + + real(kind=dp),allocatable, public, dimension(:,:,:,:) :: pdos_weights_atoms + real(kind=dp),allocatable, public, dimension(:,:,:,:) :: pdos_weights_atoms_tmp + real(kind=dp),allocatable, public, dimension(:,:,:,:,:) :: matrix_weights + real(kind=dp),allocatable, public, dimension(:,:,:,:,:) :: projected_matrix_weights + real(kind=dp),allocatable, public, dimension(:,:,:,:,:) :: optical_matrix_weights + real(kind=dp),allocatable, public, dimension(:,:,:,:,:) :: foptical_matrix_weights + real(kind=dp),allocatable, public, dimension(:,:,:) :: weighted_jdos + real(kind=dp),allocatable, public, dimension(:,:) :: absorp_layer + real(kind=dp),allocatable, dimension(:,:,:) :: pdos_weights_k_band + real(kind=dp),allocatable, dimension(:,:,:) :: imfp_val + real(kind=dp),allocatable, dimension(:,:,:,:) :: electron_esc + real(kind=dp), dimension(:,:), allocatable :: I_layer + real(kind=dp), dimension(:,:), allocatable :: absorption_layer + real(kind=dp), dimension(:), allocatable :: total_absorption + real(kind=dp), dimension(:), allocatable :: total_transmittance + real(kind=dp), allocatable, public, save :: E(:) + real(kind=dp), save :: delta_bins + integer,save :: jdos_nbins + real(kind=dp),allocatable, dimension(:) :: intra + real(kind=dp),allocatable, public, dimension(:,:) :: weighted_dos_at_e_photo + real(kind=dp),allocatable, dimension(:,:,:,:) :: epsilon + real(kind=dp),allocatable, dimension(:,:) :: epsilon_sum + real(kind=dp),allocatable, dimension(:,:,:) :: refract_photo + real(kind=dp),allocatable, dimension(:,:) :: reflect_photo + real(kind=dp),allocatable, dimension(:,:) :: absorp_photo + + real(kind=dp),allocatable, dimension(:,:) :: refract + real(kind=dp),allocatable, dimension(:) :: reflect + real(kind=dp),allocatable, dimension(:) :: absorp + + real(kind=dp), dimension(:), allocatable :: thickness_atom + real(kind=dp), dimension(:,:), allocatable :: new_atoms_coordinates + real(kind=dp),allocatable, dimension(:,:,:) :: phi_arpes + real(kind=dp),allocatable, dimension(:,:,:) :: theta_arpes + real(kind=dp),allocatable, dimension(:,:,:) :: E_kinetic + real(kind=dp),allocatable, dimension(:,:,:) :: E_transverse + real(kind=dp),allocatable, dimension(:,:,:) :: bulk_prob + real(kind=dp),allocatable, dimension(:) :: t_energy + real(kind=dp),allocatable, dimension(:,:) :: weighted_qe + real(kind=dp), allocatable, dimension(:,:,:,:,:) :: weighted_temp + integer :: max_energy + real(kind=dp),allocatable, dimension(:,:,:,:) :: qe_osm + real(kind=dp),allocatable, dimension(:,:,:,:,:) :: qe_tsm + integer, dimension(:), allocatable :: atom_order + integer, dimension(:), allocatable :: atoms_per_layer + real (kind=dp), dimension(3) :: t_cart + real (kind=dp) :: work_function_eff + real (kind=dp) :: evacuum + real (kind=dp) :: evacuum_eff + real (kind=dp) :: total_field_emission + real(kind=dp),allocatable, dimension(:,:,:) :: field_emission + integer,allocatable, dimension(:) :: layer + integer :: N_geom + integer :: max_atoms + integer :: max_doubling_atom + integer :: max_layer + real(kind=dp) :: e_fermi + real(kind=dp) :: q_weight + contains + + subroutine photo_calculate + ! + ! Program to calculate the photoemission + ! + + use od_electronic, only : elec_dealloc_optical, elec_pdos_read, & + optical_mat, elec_read_optical_mat, nbands, nspins, & + efermi, efermi_set, elec_dealloc_optical,elec_read_foptical_mat + use od_cell, only : cell_volume,num_kpoints_on_node + use od_jdos_utils, only : jdos_utils_calculate,setup_energy_scale + use od_comms, only : on_root, my_node_id + use od_parameters, only : optics_geom, adaptive, linear, fixed, optics_intraband, & + optics_drude_broadening, work_function,photo_model,& + elec_field + use od_dos_utils, only : dos_utils_set_efermi, dos_utils_calculate_at_e + use od_io, only : stdout,io_error + use od_pdos, only : pdos_calculate + + + + + if(on_root) then + write(stdout,'(1x,a78)') '+============================================================================+' + write(stdout,'(1x,a78)') '+ Photoemission Calculation +' + write(stdout,'(1x,a78)') '+============================================================================+' + write(stdout,'(1x,a78)') '| |' + endif + + if(.not.efermi_set) call dos_utils_set_efermi + + + !Identify layers + + call calc_layers + + !THIS PART COMES FROM THE PDOS MODULE + ! read in the pdos weights + call elec_pdos_read + + call make_pdos_weights_atoms + + call elec_read_optical_mat + + ! Calculate the optical properties of the slab + call calc_photo_optics + + call calc_absorp_layer + + !Calculate the photoemission angles theta/phi and transverse energy + call calc_angle + + !Calculate the electron escape lenght + call calc_electron_esc + + call bulk_emission + + !Electric field and field emission + if(elec_field.gt.0.0_dp)then + call effect_wf + else + evacuum_eff=efermi+work_function + work_function_eff = work_function + end if + + !Calculate the QE + if (index(photo_model,'3step')>0) then !Three-step-model + call calc_three_step_model + end if + if (index(photo_model,'1step')>0) then !One-step-model + call elec_read_foptical_mat !Read the one-step matrix elements + call make_foptical_weights !Calculate the one-step optical matrix + call calc_one_step_model !Calculate QE + end if + + call weighted_mean_te !Weight the contribution of each electron + !to the transverse energy spread according to their QE + !Broaden ouputs using a gaussian function + call binding_energy_spread + !Write either a binding energy output with after Gaussian broadening + call write_qe_output_files + + !Deallocate everything + call photo_deallocate + + write(stdout,*)'End of execution' + + + end subroutine photo_calculate + + + !*************************************************************** + subroutine calc_layers + !*************************************************************** + !This subroutine identifies the layer of each atom + use od_constants, only : dp + use od_cell, only : num_atoms, atoms_pos_cart_photo, atoms_label_tmp + use od_io, only : stdout, io_error + + integer :: atom_1,atom_2,i,index,temp,first,ierr,atom + + allocate(atom_order(num_atoms),stat=ierr) + if(ierr/=0) call io_error('Error: calc_layers - allocation of atom_order failed') + + allocate(layer(num_atoms),stat=ierr) + if(ierr/=0) call io_error('Error: calc_layers - allocation of layer failed') + + do i=1,num_atoms + atom_order(i)=i + end do + + !SORTING ALGORITHM + do atom_1=1,num_atoms-1 + first = atom_order(atom_1) + do atom_2=atom_1+1,num_atoms + index = atom_1 + if(atoms_pos_cart_photo(3,atom_order(atom_2)).gt.atoms_pos_cart_photo(3,first)) then + first = atom_order(atom_2) + index = atom_2 + end if + + if(index /= atom_1) then + temp = atom_order(atom_1) + atom_order(atom_1) = atom_order(index) + atom_order(index) = temp + end if + end do + end do + + + !DEFINE THE LAYER FOR EACH ATOM + i=1 + layer(1) = 1 + do atom=2,num_atoms + if(( trim(atoms_label_tmp(atom_order(atom))).ne.trim(atoms_label_tmp(atom_order(atom-1)))).or.& + (ABS(atoms_pos_cart_photo(3,atom_order(atom))-atoms_pos_cart_photo(3,atom_order(atom-1))).gt.0.50))then + i = i+1 + end if + layer(atom)=i + end do + + write(stdout,'(1x,a78)') '+------------------------------- Atomic Order ------------------------------+' + write(stdout,'(1x,a78)') '| Atom | Atom Order | Layer | Atomic Position (Angs) |' + + do atom=1,num_atoms + write(stdout,*) "| ",trim(atoms_label_tmp(atom_order(atom))),atom_order(atom),& + layer(atom),' ',& + atoms_pos_cart_photo(3,atom_order(atom))," |" + end do + + write(stdout,'(1x,a78)') '+----------------------------------------------------------------------------+' + + !CALCULATE THE MAX LAYER (HALF SLAB) + max_layer=((layer(num_atoms)+1)/2) + + + !CALCULATE THE MAX ATOM (HALF SLAB) + max_atoms=0 + do atom=1,num_atoms + if(layer(atom).le.((layer(num_atoms)+1)/2))then + max_atoms = max_atoms+1 + end if + end do + + + + write(stdout,*)'| Max number of atoms:', max_atoms,' Max number of layers:', max_layer,' |' + + write(stdout,'(1x,a78)') '+----------------------------------------------------------------------------+' + + allocate(atoms_per_layer(max_layer),stat=ierr) + if(ierr/=0) call io_error('Error: calc_layers - allocation of atoms_per_layer failed') + + !CALCULATE HOW MANY ATOMS PER LAYER + atoms_per_layer=1 + do atom=2,max_atoms + if(layer(atom).eq.layer(atom-1))then + atoms_per_layer(layer(atom))=atoms_per_layer(layer(atom))+1 + end if + end do + + end subroutine calc_layers + + !*************************************************************** + subroutine make_pdos_weights_atoms + !*************************************************************** + !This subroutine is equivalent to pdos_merge of pdos.F90, but only for atoms + use od_electronic, only : pdos_orbital, pdos_weights, pdos_mwab, nspins, & + num_electrons, efermi, band_energy + use od_cell, only : num_kpoints_on_node, num_atoms + use od_comms, only : my_node_id + use od_io, only : io_error + + integer :: N,N_spin,n_eigen,np,ierr,atom,i,j + + allocate(pdos_weights_atoms(num_atoms,pdos_mwab%nbands,num_kpoints_on_node(my_node_id),nspins),stat=ierr) + if(ierr/=0) call io_error('Error: make_pdos_weights_atoms - allocation of pdos_weights_atoms failed') + + allocate(pdos_weights_atoms_tmp(num_atoms,pdos_mwab%nbands,num_kpoints_on_node(my_node_id),nspins),stat=ierr) + if(ierr/=0) call io_error('Error: make_pdos_weights_atoms - allocation of pdos_weights_atoms failed') + + + allocate(pdos_weights_k_band(pdos_mwab%nbands,num_kpoints_on_node(my_node_id),nspins),stat=ierr) + if(ierr/=0) call io_error('Error: make_pdos_weights_atoms - allocation of pdos_weights_k_band failed') + + + pdos_weights_atoms=0.0_dp + pdos_weights_k_band=0.0_dp + + do N=1,num_kpoints_on_node(my_node_id) + do N_spin=1,nspins + do n_eigen=1,pdos_mwab%nbands + i=1 + do np=1,pdos_mwab%norbitals + if(np.gt.1)then + if(pdos_orbital%rank_in_species(np).ne.pdos_orbital%rank_in_species(np-1))then + i=i+1 + end if + end if + pdos_weights_atoms(i,n_eigen,N,N_spin)=& + pdos_weights_atoms(i,n_eigen,N,N_spin)+& + pdos_weights(np,n_eigen,N,N_spin) + end do + end do + end do + end do + + do N=1,num_kpoints_on_node(my_node_id) + do N_spin=1,nspins + do n_eigen=1,pdos_mwab%nbands + do atom=1,max_atoms + if(pdos_weights_atoms(atom_order(atom),n_eigen,N,N_spin).lt.0.0_dp)then + pdos_weights_atoms(atom_order(atom),n_eigen,N,N_spin)=0.0_dp + end if + pdos_weights_k_band(n_eigen,N,N_spin)=pdos_weights_k_band(n_eigen,N,N_spin)+& + pdos_weights_atoms(atom_order(atom),n_eigen,N,N_spin) + end do + end do + end do + end do + + end subroutine make_pdos_weights_atoms + + !*************************************************************** + subroutine calc_photo_optics + !*************************************************************** + + use od_optics, only : make_weights,calc_epsilon_2,calc_epsilon_1,& + calc_refract,calc_absorp,calc_reflect,epsilon,refract,absorp,reflect,& + intra + use od_io, only : stdout, io_error + use od_electronic, only : optical_mat, elec_read_optical_mat, nbands,nspins,& + efermi, efermi_set, elec_dealloc_optical,& + band_gradient,elec_read_band_gradient,& + nbands, nspins, band_energy + use od_cell, only : cell_volume, num_kpoints_on_node, kpoint_r,& + num_atoms, num_kpoints_on_node + use od_jdos_utils, only : jdos_utils_calculate,jdos_nbins, E,& + setup_energy_scale + use od_comms, only : on_root, my_node_id + use od_parameters, only : optics_geom, adaptive, linear, fixed, optics_intraband, & + optics_drude_broadening,slab_volume + use od_dos_utils, only : dos_utils_calculate_at_e + use od_constants, only : epsilon_0,e_charge + + real(kind=dp),allocatable, dimension(:,:,:,:) :: dos_matrix_weights + real(kind=dp),allocatable, dimension(:,:) :: weighted_dos_at_e + real(kind=dp),allocatable, dimension(:,:) :: weighted_dos_at_e_photo + real(kind=dp),allocatable, dimension(:,:) :: dos_at_e + integer :: N, N2,N_spin,n_eigen,n_eigen2,atom,ierr,N_energy + + + + allocate(absorp_photo(jdos_nbins,max_atoms)) + allocate(reflect_photo(jdos_nbins,max_atoms)) + + + + call make_weights(matrix_weights) + + do atom=1,max_atoms ! Loop over atoms + + allocate(projected_matrix_weights(nbands,nbands,num_kpoints_on_node(my_node_id),nspins,N_geom)) + if(ierr/=0) call io_error('Error: make_photo_weights - allocation of matrix_weights failed') + + projected_matrix_weights = 0.0_dp + do N2 = 1, N_geom + do N=1,num_kpoints_on_node(my_node_id) ! Loop over kpoints + do N_spin=1,nspins ! Loop over spins + do n_eigen=1,nbands ! Loop over state 1 + do n_eigen2=n_eigen,nbands ! Loop over state 2 + if(band_energy(n_eigen,N_spin,N)>efermi.and.n_eigen/=n_eigen2)cycle + if(band_energy(n_eigen2,N_spin,N)0) then + num_symm=0 + call cell_get_symmetry + end if + num_symm = num_crystal_symmetry_operations + + num_occ = 0.0_dp + do N_spin=1,nspins + num_occ(N_spin) = num_electrons(N_spin) + enddo + + if (electrons_per_state==2) then + num_occ(1) = num_occ(1)/2.0_dp + endif + + N_geom=1 + + allocate(foptical_matrix_weights(nbands+1,nbands+1,num_kpoints_on_node(my_node_id),nspins,N_geom)) + if(ierr/=0) call io_error('Error: make_optical_weights - allocation of optical_matrix_weights failed') + foptical_matrix_weights=0.0_dp + + if (index(optics_geom,'polar')>0) then + qdir=optics_qdir + q_weight=((qdir(1)**2)+(qdir(2)**2)+(qdir(3)**2))**0.5_dp + if(q_weight<0.001_dp)& + call io_error("Error: please check optics_qdir, norm close to zero") + endif + + if (index(optics_geom,'unpolar')>0) then + !TO CHANGE WHEN THE light_direction IS CORRECTED + !optics_qdir(:)=t_cart(:) + if(optics_qdir(3).lt.1E-06)then + qdir1(1)=0.0_dp + qdir1(2)=0.0_dp + qdir1(3)=1.0_dp + else + qdir1(1)=1.0_dp + qdir1(2)=1.0_dp + qdir1(3)=-(optics_qdir(1)+optics_qdir(2))/optics_qdir(3) + endif + qdir2(1)=(optics_qdir(2)*qdir1(3))-(optics_qdir(3)*qdir1(2)) + qdir2(2)=(optics_qdir(3)*qdir1(1))-(optics_qdir(1)*qdir1(3)) + qdir2(3)=(optics_qdir(1)*qdir1(2))-(optics_qdir(2)*qdir1(1)) + q_weight1=((qdir1(1)**2)+(qdir1(2)**2)+(qdir1(3)**2))**0.5_dp + q_weight2=((qdir2(1)**2)+(qdir2(2)**2)+(qdir2(3)**2))**0.5_dp + endif + + + N_in = 1 ! 0 = no inversion, 1 = inversion + g = 0.0_dp + + do N=1,num_kpoints_on_node(my_node_id) ! Loop over kpoints + do N_spin=1,nspins ! Loop over spins + do n_eigen=1,nbands ! Loop over state 1 + factor = 1.0_dp/(photon_energy**2) + if(index(optics_geom,'unpolar')>0)then + if (num_symm==0) then + g(1) = (((qdir1(1)*foptical_mat(n_eigen,nbands+1,1,N,N_spin))+ & + (qdir1(2)*foptical_mat(n_eigen,nbands+1,2,N,N_spin))+ & + (qdir1(3)*foptical_mat(n_eigen,nbands+1,3,N,N_spin)))/q_weight1) + g(2) = (((qdir2(1)*foptical_mat(n_eigen,nbands+1,1,N,N_spin))+ & + (qdir2(2)*foptical_mat(n_eigen,nbands+1,2,N,N_spin))+ & + (qdir2(3)*foptical_mat(n_eigen,nbands+1,3,N,N_spin)))/q_weight2) + foptical_matrix_weights(n_eigen,nbands+1,N,N_spin,N_geom) = & + 0.5_dp*factor*(real(g(1)*conjg(g(1)),dp)+real(g(2)*conjg(g(2)),dp)) + else ! begin unpolar symmetric + do N2=1,num_symm + do N3=1,1+N_in + do i=1,3 + qdir(i)=0.0_dp + do j=1,3 + qdir(i) = qdir(i) + ((-1.0_dp)**(N3+1))*& + (crystal_symmetry_operations(j,i,N2)*qdir1(j)) + end do + end do + g(1)=(((qdir(1)*foptical_mat(n_eigen,nbands+1,1,N,N_spin))+ & + (qdir(2)*foptical_mat(n_eigen,nbands+1,2,N,N_spin))+ & + (qdir(3)*foptical_mat(n_eigen,nbands+1,3,N,N_spin)))/q_weight1) + foptical_matrix_weights(n_eigen,nbands+1,N,N_spin,N_geom) = & + foptical_matrix_weights(n_eigen,nbands+1,N,N_spin,N_geom) + & + (0.5_dp/Real((num_symm*(N_in+1)),dp))*real(g(1)*conjg(g(1)),dp)*factor + g(1) = 0.0_dp + do i=1,3 ! if I include an extra variable I can merge this and the last do loops + qdir(i)=0.0_dp + do j=1,3 + qdir(i) = qdir(i) + ((-1.0_dp)**(N3+1))*& + (crystal_symmetry_operations(j,i,N2)*qdir2(j)) + end do + end do + g(1)=(((qdir(1)*foptical_mat(n_eigen,nbands+1,1,N,N_spin))+ & + (qdir(2)*foptical_mat(n_eigen,nbands+1,2,N,N_spin))+ & + (qdir(3)*foptical_mat(n_eigen,nbands+1,3,N,N_spin)))/q_weight2) + foptical_matrix_weights(n_eigen,nbands+1,N,N_spin,N_geom) = & + foptical_matrix_weights(n_eigen,nbands+1,N,N_spin,N_geom) + & + (0.5_dp/Real((num_symm*(N_in+1)),dp))*real(g(1)*conjg(g(1)),dp)*factor + end do + end do + end if !end unpolar symmetric + elseif(index(optics_geom,'polar')>0)then + if (num_symm==0) then + g(1) = (((qdir(1)*foptical_mat(n_eigen,nbands+1,1,N,N_spin))+ & + (qdir(2)*foptical_mat(n_eigen,nbands+1,2,N,N_spin))+ & + (qdir(3)*foptical_mat(n_eigen,nbands+1,3,N,N_spin)))/q_weight) + foptical_matrix_weights(n_eigen,nbands+1,N,N_spin,N_geom) = factor*real(g(1)*conjg(g(1)),dp) + else !begin polar symmetric + do N2=1,num_symm + do N3=1,1+N_in + do i=1,3 + qdir(i)=0.0_dp + do j=1,3 + qdir(i) = qdir(i) + ((-1.0_dp)**(N3+1))*& + (crystal_symmetry_operations(j,i,N2)*optics_qdir(j)) + end do + end do + g(1)=0.0_dp + g(1)=(((qdir(1)*foptical_mat(n_eigen,nbands+1,1,N,N_spin))+ & + (qdir(2)*foptical_mat(n_eigen,nbands+1,2,N,N_spin))+ & + (qdir(3)*foptical_mat(n_eigen,nbands+1,3,N,N_spin)))/q_weight) + foptical_matrix_weights(n_eigen,nbands+1,N,N_spin,N_geom) = & + foptical_matrix_weights(n_eigen,nbands+1,N,N_spin,N_geom) + & + (1.0_dp/Real((num_symm*(N_in+1)),dp))*factor*real(g(1)*conjg(g(1)),dp) + end do + end do + end if !end polar symmetric + end if ! end photo_geom + end do ! Loop over state 1 + end do ! Loop over spins + end do ! Loop over kpoints + + end subroutine make_foptical_weights + + !*************************************************************** + subroutine calc_absorp_layer + !*************************************************************** + ! This subroutine calculates the absorption coefficient + + use od_cell, only : num_atoms, atoms_pos_cart_photo, num_species + use od_jdos_utils, only : jdos_nbins, E + use od_parameters, only : photon_energy,& + jdos_spacing,surface_area + use od_io, only : stdout, io_error + + real(kind=dp), dimension(:), allocatable :: light_path + real(kind=dp), dimension(:,:), allocatable :: attenuation_layer + real(kind=dp) :: transmittance + integer :: atom,i,N_energy,ierr,first_atom_second_l,last_atom_secondlast_l + real(kind=dp) :: I_0 + + allocate(thickness_atom(max_atoms)) + if(ierr/=0) call io_error('Error: calc_absorp_layer - allocation of thickness_atom failed') + + thickness_atom=0.0_dp + + allocate(light_path(max_atoms)) + if(ierr/=0) call io_error('Error: calc_absorp_layer - allocation of light_path failed') + + + light_path=0.0_dp + + allocate(I_layer(jdos_nbins,max_layer)) + if(ierr/=0) call io_error('Error: calc_absorp_layer - allocation of I_layer failed') + + + allocate(attenuation_layer(jdos_nbins,max_atoms)) + if(ierr/=0) call io_error('Error: calc_absorp_layer - allocation of attenuation_layer failed') + + allocate(absorption_layer(jdos_nbins,max_atoms)) + if(ierr/=0) call io_error('Error: calc_absorp_layer - allocation of absorption_layer failed') + + + allocate(total_absorption(jdos_nbins)) + if(ierr/=0) call io_error('Error: calc_absorp_layer - allocation of total_absorption failed') + allocate(total_transmittance(jdos_nbins)) + if(ierr/=0) call io_error('Error: calc_absorp_layer - allocation of total_transmittance failed') + + + if(max_layer.lt.2)then + thickness_atom=1.5 + else + + do atom=2,max_atoms + if(layer(atom).gt.1)then + thickness_atom(1)=((atoms_pos_cart_photo(3,atom_order(1))-atoms_pos_cart_photo(3,atom_order(atom)))/2)*2 + first_atom_second_l=atom + exit + end if + end do + + do i=2,first_atom_second_l-1 + thickness_atom(i)=((atoms_pos_cart_photo(3,atom_order(i))-& + atoms_pos_cart_photo(3,atom_order(first_atom_second_l)))/2)*2 + end do + + do i=1,max_atoms + if(layer(max_atoms-i).lt.layer(max_atoms))then + thickness_atom(max_atoms)=(ABS(atoms_pos_cart_photo(3,atom_order(max_atoms))-& + atoms_pos_cart_photo(3,atom_order(max_atoms-i)))/2)*2 + last_atom_secondlast_l=max_atoms-i + exit + end if + end do + + do i=last_atom_secondlast_l+1,max_atoms-1 + thickness_atom(i)=(ABS(atoms_pos_cart_photo(3,atom_order(i))-& + atoms_pos_cart_photo(3,atom_order(last_atom_secondlast_l)))/2)*2 + end do + + + do atom=first_atom_second_l,last_atom_secondlast_l + thickness_atom(atom)=abs((atoms_pos_cart_photo(3,atom_order(sum(atoms_per_layer(1:layer(atom)-1))))& + -atoms_pos_cart_photo(3,atom_order(atom)))/2)+& + abs((atoms_pos_cart_photo(3,atom_order(atom))-& + atoms_pos_cart_photo(3,atom_order(sum(atoms_per_layer(1:layer(atom)))+1)))/2) + end do + end if + + do atom=1,max_atoms + light_path(atom)=thickness_atom(atom) + end do + + N_energy=photon_energy/jdos_spacing + attenuation_layer=1.0_dp + + do atom=1,max_atoms + attenuation_layer(N_energy,atom)=exp(-(absorp_photo(N_energy,atom)*light_path(atom))*1E-10) + absorption_layer(N_energy,atom)=absorp_photo(N_energy,atom)*& + thickness_atom(atom)*1E-10 + + end do + + + I_0=1.0_dp + I_layer=1.0_dp + I_layer(:,1)=I_0-reflect_photo(N_energy,1) + if(max_layer.gt.1)then + + do atom=first_atom_second_l,max_atoms + I_layer(N_energy,layer(atom))=I_layer(N_energy,layer(atom)-1)*& + exp(-(absorp_photo(N_energy,atom)*light_path(atom)*1E-10)) + if(I_layer(N_energy,layer(atom)).lt.0.0_dp)then + I_layer(N_energy,layer(atom))=0.0_dp + end if + end do + + end if + + if(allocated(light_path)) then + deallocate(light_path,stat=ierr) + if(ierr/=0) call io_error('Error: photo_deallocate - failed to deallocate light_path') + end if + if(allocated(attenuation_layer)) then + deallocate(attenuation_layer,stat=ierr) + if(ierr/=0) call io_error('Error: photo_deallocate - failed to deallocate attenuation_layer') + end if + + + end subroutine calc_absorp_layer + + + !*************************************************************** + subroutine calc_electron_esc + !*************************************************************** + ! This subroutine calculates the electron escape depth + + use od_constants, only : dp,deg_to_rad + use od_electronic, only : nbands, nspins, band_energy, efermi + use od_cell, only : nkpoints, num_kpoints_on_node, num_atoms, & + atoms_pos_cart_photo + use od_io, only : io_error + use od_comms, only : my_node_id + use od_parameters, only : imfp_const + + integer :: atom,N,N_spin,n_eigen,ierr + real(kind=dp) :: x,g2,efermi_scaled,a !(Evacuum-Ef) + + allocate(new_atoms_coordinates(3,max_atoms)) + if(ierr/=0) call io_error('Error: calc_electron_esc - allocation of new_atoms_coordinates failed') + + !Redefine new z coordinates where the first layer is at z=0 + new_atoms_coordinates=atoms_pos_cart_photo + do atom=1,max_atoms + new_atoms_coordinates(3,atom_order(atom))=atoms_pos_cart_photo(3,atom_order(atom))-& + (atoms_pos_cart_photo(3,atom_order(1))) + end do + + allocate(electron_esc(nbands,num_kpoints_on_node(my_node_id),nspins,max_atoms)) + if(ierr/=0) call io_error('Error: calc_electron_esc - allocation of electron_esc failed') + electron_esc=0.0_dp + + do N=1,num_kpoints_on_node(my_node_id) ! Loop over kpoints + do N_spin=1,nspins ! Loop over spins + do n_eigen=1,nbands + do atom=1,max_atoms + if(cos(theta_arpes(n_eigen,N,N_spin)*deg_to_rad).gt.0.0_dp)then + electron_esc(n_eigen,N,N_spin,atom)=& + exp((new_atoms_coordinates(3,atom_order(atom))/& + cos(theta_arpes(n_eigen,N,N_spin)*deg_to_rad))/imfp_const) + end if + end do + end do + end do + end do + end subroutine calc_electron_esc + + !*************************************************************** + subroutine bulk_emission + !*************************************************************** + ! This subroutine calculates the electron escape depth + + use od_constants, only : dp,deg_to_rad + use od_electronic, only : nbands, nspins, band_energy, efermi + use od_cell, only : nkpoints, num_kpoints_on_node, num_atoms, & + atoms_pos_cart_photo,num_atoms,num_species + use od_comms, only : my_node_id + use od_parameters, only : imfp_const,photon_energy,jdos_spacing,bulk_length + use od_jdos_utils, only : jdos_nbins, E + use od_io, only : stdout, io_error + + real(kind=dp), dimension(:,:,:,:), allocatable :: bulk_esc_tmp + real(kind=dp), dimension(:), allocatable :: bulk_light_tmp + real(kind=dp), dimension(:,:,:,:), allocatable :: bulk_prob_tmp + real(kind=dp) :: bulk_thickness + integer :: N,N_spin,n_eigen,i,N_energy,num_layers + integer :: atom,ierr + + num_layers = int((imfp_const*bulk_length)/thickness_atom(max_atoms)) + + allocate(bulk_esc_tmp(nbands,num_kpoints_on_node(my_node_id),nspins,num_layers)) + if(ierr/=0) call io_error('Error: calc_electron_esc - allocation of electron_esc failed') + bulk_esc_tmp=0.0_dp + allocate(bulk_light_tmp(num_layers)) + if(ierr/=0) call io_error('Error: calc_electron_esc - allocation of electron_esc failed') + bulk_light_tmp=0.0_dp + allocate(bulk_prob_tmp(nbands,num_kpoints_on_node(my_node_id),nspins,num_layers)) + if(ierr/=0) call io_error('Error: calc_electron_esc - allocation of electron_esc failed') + bulk_prob_tmp=0.0_dp + allocate(bulk_prob(nbands,num_kpoints_on_node(my_node_id),nspins)) + if(ierr/=0) call io_error('Error: calc_electron_esc - allocation of electron_esc failed') + bulk_prob=0.0_dp + + do N=1,num_kpoints_on_node(my_node_id) ! Loop over kpoints + do N_spin=1,nspins ! Loop over spins + do n_eigen=1,nbands + if(cos(theta_arpes(n_eigen,N,N_spin)*deg_to_rad).gt.0.0_dp)then + do i=1,num_layers + bulk_esc_tmp(n_eigen,N,N_spin,i) = & + (exp(((new_atoms_coordinates(3,atom_order(max_atoms))-& + i*thickness_atom(max_atoms)/& + cos(theta_arpes(n_eigen,N,N_spin)*deg_to_rad)))/imfp_const)) + end do + end if + end do + end do + end do + + bulk_light_tmp(1) = I_layer(N_energy,layer(max_atoms))*& + exp(-(absorp_photo(N_energy,max_atoms)*thickness_atom(max_atoms)*1E-10)) + do i=2,num_layers + bulk_light_tmp(i) = bulk_light_tmp(i-1)*& + exp(-(absorp_photo(N_energy,max_atoms)*i*thickness_atom(max_atoms)*1E-10)) + end do + do N=1,num_kpoints_on_node(my_node_id) ! Loop over kpoints + do N_spin=1,nspins ! Loop over spins + do n_eigen=1,nbands + do i=1,num_layers + bulk_prob_tmp(n_eigen,N,N_spin,i) = & + bulk_esc_tmp(n_eigen,N,N_spin,i)*bulk_light_tmp(i) + end do + bulk_prob(n_eigen,N,N_spin) = & + sum(bulk_prob_tmp(n_eigen,N,N_spin,1:num_layers)) + end do + end do + end do + + + if(allocated(bulk_esc_tmp)) then + deallocate(bulk_esc_tmp,stat=ierr) + if(ierr/=0) call io_error('Error: photo_deallocate - failed to deallocate') + end if + if(allocated(bulk_light_tmp)) then + deallocate(bulk_light_tmp,stat=ierr) + if(ierr/=0) call io_error('Error: photo_deallocate - failed to deallocate') + end if + if(allocated(bulk_prob_tmp)) then + deallocate(bulk_prob_tmp,stat=ierr) + if(ierr/=0) call io_error('Error: photo_deallocate - failed to deallocate') + end if + + if(allocated(new_atoms_coordinates)) then + deallocate(new_atoms_coordinates,stat=ierr) + if(ierr/=0) call io_error('Error: photo_deallocate - failed to deallocate new_atoms_coordinates') + end if + + if(allocated(thickness_atom)) then + deallocate(thickness_atom,stat=ierr) + if(ierr/=0) call io_error('Error: photo_deallocate - failed to deallocate thickness_atom') + end if + + end subroutine bulk_emission + + !=============================================================================== + subroutine calc_angle + !=============================================================================== + ! This subroutine calculates the photoemission angles theta and phi + ! Theta: angle between the photoemitted electron and the perpendicular + ! of the surface + ! Phi: angle between the x and y components parallel to the surface + ! Victor Chang, 7th February 2020 + !=============================================================================== + use od_cell, only : num_kpoints_on_node, recip_lattice, & + cell_calc_kpoint_r_cart, kpoint_r_cart, kpoint_weight,num_atoms + use od_electronic, only : nbands, nspins, band_energy, efermi,& + electrons_per_state,band_gradient,elec_read_band_gradient,num_electrons,& + elec_read_band_curvature, band_curvature + use od_comms, only : my_node_id + use od_parameters, only : work_function,photon_energy,temp, & + elec_field,surface_area, jdos_spacing, scissor_op, & + fixed_smearing, e_units, finite_bin_correction,adaptive_smearing, & + hybrid_linear_grad_tol,hybrid_linear,exclude_bands, num_exclude_bands,momentum + use od_dos_utils, only : doslin, doslin_sub_cell_corners + use od_algorithms, only : gaussian + use od_io, only : stdout, io_error, seedname, io_file_unit, stdout + use od_jdos_utils, only : jdos_utils_calculate + use od_jdos_utils, only : jdos_nbins, E + use od_constants, only : hbar,ev_to_j,j_to_ev,e_mass,rad_to_deg + + integer :: N,N_spin,n_eigen,n_eigen2,atom,ierr,i,j,Gx,Gy + integer :: angle, N_energy,transitions_den,transitions_num + + real(kind=dp),allocatable, dimension(:,:,:):: E_x + real(kind=dp),allocatable, dimension(:,:,:):: E_y + + N_energy=photon_energy/jdos_spacing + + allocate(E_x(nbands,num_kpoints_on_node(my_node_id),nspins)) + if(ierr/=0) call io_error('Error: calc_quantum_efficiency - allocation of qe_numerator failed') + E_x = 0.0_dp + + allocate(E_y(nbands,num_kpoints_on_node(my_node_id),nspins)) + if(ierr/=0) call io_error('Error: calc_quantum_efficiency - allocation of qe_numerator failed') + E_y = 0.0_dp + + allocate(E_transverse(nbands,num_kpoints_on_node(my_node_id),nspins)) + if(ierr/=0) call io_error('Error: calc_quantum_efficiency - allocation of qe_numerator failed') + E_transverse = 0.0_dp + + allocate(E_kinetic(nbands,num_kpoints_on_node(my_node_id),nspins)) + if(ierr/=0) call io_error('Error: calc_quantum_efficiency - allocation of qe_numerator failed') + E_kinetic = 0.0_dp + + allocate(theta_arpes(nbands,num_kpoints_on_node(my_node_id),nspins)) + if(ierr/=0) call io_error('Error: calc_quantum_efficiency - allocation of qe_numerator failed') + theta_arpes = 0.0_dp + + allocate(phi_arpes(nbands,num_kpoints_on_node(my_node_id),nspins)) + if(ierr/=0) call io_error('Error: calc_quantum_efficiency - allocation of qe_numerator failed') + phi_arpes = 0.0_dp + + if (index(momentum,'kp')>0) then + call elec_read_band_gradient + call elec_read_band_curvature + end if + if (index(momentum,'operator')>0) then + call elec_read_band_gradient + end if + + call cell_calc_kpoint_r_cart + + do N=1,num_kpoints_on_node(my_node_id) ! Loop over kpoints + do N_spin=1,nspins ! Loop over spins + do n_eigen=1,nbands + if (index(momentum,'kp')>0) then + E_x(n_eigen,N,N_spin)=abs& + (0.5_dp*(1/(band_curvature(n_eigen,1,1,N,N_spin)*ev_to_j*1E-20/(hbar**2)))*& + (band_gradient(n_eigen,1,N,N_spin)*(ev_to_j*1E-10/hbar))**2)*j_to_ev + E_y(n_eigen,N,N_spin)=abs& + (0.5_dp*(1/(band_curvature(n_eigen,2,2,N,N_spin)*ev_to_j*1E-20/(hbar**2)))*& + (band_gradient(n_eigen,2,N,N_spin)*(ev_to_j*1E-10/hbar))**2)*j_to_ev + end if + if (index(momentum,'crystal')>0) then + E_x(n_eigen,N,N_spin)=(((hbar**2)/(2*e_mass))*((kpoint_r_cart(1,N)*1E+10)**2))*j_to_ev + E_y(n_eigen,N,N_spin)=(((hbar**2)/(2*e_mass))*((kpoint_r_cart(2,N)*1E+10)**2))*j_to_ev + end if + if (index(momentum,'operator')>0) then + E_x(n_eigen,N,N_spin)=abs& + (0.5_dp*e_mass*& + (band_gradient(n_eigen,1,N,N_spin)*(ev_to_j*1E-10/hbar))**2)*j_to_ev + E_y(n_eigen,N,N_spin)=abs& + (0.5_dp*e_mass*& + (band_gradient(n_eigen,2,N,N_spin)*(ev_to_j*1E-10/hbar))**2)*j_to_ev + end if + E_transverse(n_eigen,N,N_spin) = E_x(n_eigen,N,N_spin)+E_y(n_eigen,N,N_spin) + end do + end do + end do + + do N=1,num_kpoints_on_node(my_node_id) ! Loop over kpoints + do N_spin=1,nspins ! Loop over spins + do n_eigen=1,nbands + phi_arpes(n_eigen,N,N_spin)=& + atan(E_x(n_eigen,N,N_spin)/E_y(n_eigen,N,N_spin))*rad_to_deg + end do + end do + end do + + do N=1,num_kpoints_on_node(my_node_id) ! Loop over kpoints + do N_spin=1,nspins ! Loop over spins + do n_eigen=1,nbands + E_kinetic(n_eigen,N,N_spin) = & + (band_energy(n_eigen,N_spin,N)+photon_energy-evacuum_eff) + + !Calculat angle + theta_arpes(n_eigen,N,N_spin) =& + (acos((E_kinetic(n_eigen,N,N_spin)-E_transverse(n_eigen,N,N_spin))/& + E_kinetic(n_eigen,N,N_spin)))*rad_to_deg + end do + end do + end do + + + if(allocated(E_kinetic)) then + deallocate(E_kinetic,stat=ierr) + if(ierr/=0) call io_error('Error: photo_deallocate - failed to deallocate kpoint_r_cart') + end if + + if(allocated(kpoint_r_cart)) then + deallocate(kpoint_r_cart,stat=ierr) + if(ierr/=0) call io_error('Error: photo_deallocate - failed to deallocate kpoint_r_cart') + end if + + end subroutine calc_angle + + !=============================================================================== + subroutine calc_three_step_model + !=============================================================================== + ! This subroutine calculates the QE using the thre step model. + ! Victor Chang, 7th February 2020 + !=============================================================================== + + use od_cell, only : num_kpoints_on_node, recip_lattice, & + cell_calc_kpoint_r_cart, kpoint_r_cart, kpoint_weight,num_atoms + use od_electronic, only : nbands, nspins, band_energy, efermi,& + electrons_per_state,band_gradient,elec_read_band_gradient,num_electrons,& + elec_read_band_curvature, band_curvature + use od_comms, only : my_node_id + use od_parameters, only : work_function,photon_energy, & + elec_field,surface_area, jdos_spacing, scissor_op, & + temp, e_units, finite_bin_correction,adaptive_smearing, & + hybrid_linear_grad_tol,hybrid_linear,exclude_bands, num_exclude_bands,& + write_photo_matrix + use od_dos_utils, only : doslin, doslin_sub_cell_corners + use od_algorithms, only : gaussian + use od_io, only : stdout, io_error, seedname, io_file_unit, stdout + use od_jdos_utils, only : jdos_utils_calculate + use od_jdos_utils, only : jdos_nbins, E + use od_constants, only : pi, kB + + + integer :: N,N_spin,n_eigen,n_eigen2,atom,ierr,i,j,Gx,Gy + integer :: angle, N_energy + real(kind=dp),allocatable, dimension(:,:,:,:) :: delta_temp + real(kind=dp) :: width, norm_gaus,norm_vac,vac_g,transverse_g + real(kind=dp) :: kbT,fermi_dirac,t_den, qe_factor,band_eff + logical :: fixed + integer :: matrix_unit + + width = (1.0_dp/11604.45_dp)*temp + qe_factor=1.0_dp/(2*pi*surface_area) + norm_vac = gaussian(0.0_dp,width,0.0_dp) + + N_energy=photon_energy/jdos_spacing + + if(allocated(epsilon)) then + deallocate(epsilon,stat=ierr) + if(ierr/=0) call io_error('Error: photo_deallocate - failed to deallocate epsilon') + end if + + if(allocated(epsilon_sum)) then + deallocate(epsilon_sum,stat=ierr) + if(ierr/=0) call io_error('Error: photo_deallocate - failed to deallocate epsilon_sum') + end if + + if(allocated(refract)) then + deallocate(refract,stat=ierr) + if(ierr/=0) call io_error('Error: photo_deallocate - failed to deallocate refract') + end if + + allocate(field_emission(nbands,nspins,num_kpoints_on_node(my_node_id))) + if(ierr/=0) call io_error('Error: calc_quantum_efficiency - allocation of enery failed') + field_emission=0.0_dp + + if(elec_field.gt.0.0_dp)then + call calc_field_emission + end if + + allocate(qe_tsm(nbands,nbands,num_kpoints_on_node(my_node_id),nspins,max_atoms+1)) + if(ierr/=0) call io_error('Error: calc_quantum_efficiency - allocation of qe_numerator failed') + qe_tsm = 0.0_dp + + call jdos_utils_calculate_delta(delta_temp) + + do N=1,num_kpoints_on_node(my_node_id) ! Loop over kpoints + do N_spin=1,nspins ! Loop over spins + do n_eigen=1,nbands + band_eff=(band_energy(n_eigen,N_spin,N)-efermi) + fermi_dirac=1.0_dp/(exp((band_eff/(kB*temp)))+1.0_dp) + if((photon_energy-E_transverse(n_eigen,N,N_spin)).le.(evacuum_eff-efermi))then + transverse_g=gaussian((photon_energy-E_transverse(n_eigen,N,N_spin)),& + width,(evacuum_eff-efermi))/norm_vac + else + transverse_g = 1.0_dp + end if + if((band_energy(n_eigen,N_spin,N)+photon_energy).lt.evacuum_eff)then + vac_g=gaussian((band_energy(n_eigen,N_spin,N)+photon_energy)+& + scissor_op,width,evacuum_eff)/norm_vac + else + vac_g= 1.0_dp + end if + do n_eigen2=1,nbands + if(band_energy(n_eigen2,N_spin,N).lt.efermi) cycle + do atom=1,max_atoms + qe_tsm(n_eigen,n_eigen2,N,N_spin,atom)=& + (matrix_weights(n_eigen,n_eigen2,N,N_spin,1)*& + delta_temp(n_eigen,n_eigen2,N,N_spin)*& + electron_esc(n_eigen,N,N_spin,atom)*& + electrons_per_state*kpoint_weight(N)*& + (I_layer(N_energy,layer(atom)))*& + qe_factor*transverse_g*vac_g*fermi_dirac*& + (pdos_weights_atoms(atom_order(atom),n_eigen,N,N_spin)/& + pdos_weights_k_band(n_eigen,N,N_spin)))*& + (1+field_emission(n_eigen,N_spin,N)) + end do + qe_tsm(n_eigen,n_eigen2,N,N_spin,max_atoms+1)=& + (matrix_weights(n_eigen,n_eigen2,N,N_spin,1)*& + delta_temp(n_eigen,n_eigen2,N,N_spin)*& + bulk_prob(n_eigen,N,N_spin)*& + electrons_per_state*kpoint_weight(N)*& + qe_factor*transverse_g*vac_g*fermi_dirac*& + (pdos_weights_atoms(atom_order(max_atoms),n_eigen,N,N_spin)/& + pdos_weights_k_band(n_eigen,N,N_spin)))*& + (1+field_emission(n_eigen,N_spin,N)) + end do + end do + end do + end do + if(allocated(delta_temp)) then + deallocate(delta_temp,stat=ierr) + if(ierr/=0) call io_error('Error: photo_deallocate - failed to deallocate kpoint_r_cart') + end if + + if(allocated(optical_matrix_weights)) then + deallocate(optical_matrix_weights,stat=ierr) + if(ierr/=0) call io_error('Error: photo_deallocate - failed to deallocate kpoint_r_cart') + end if + + + + if (index(write_photo_matrix,'slab')>0) then + call cell_calc_kpoint_r_cart + + + open(unit=matrix_unit,action='write',file=trim(seedname)//'_matrix.dat') + do N=1,num_kpoints_on_node(my_node_id) ! Loop over kpoints + do N_spin=1,nspins ! Loop over spins + do n_eigen=1,nbands + write(matrix_unit,*) sum(qe_tsm(n_eigen,1:nbands,N,N_spin,1:max_atoms+1)),& + (kpoint_r_cart(1,N)),(kpoint_r_cart(2,N)),& + band_energy(n_eigen,N_spin,N) + end do + end do + end do + + + + close(unit=matrix_unit) + end if + + end subroutine calc_three_step_model + + + !=============================================================================== + subroutine calc_one_step_model + !=============================================================================== + ! This subroutine calculates the QE using a one step model. + ! Victor Chang, 7th February 2020 + !=============================================================================== + + use od_cell, only : num_kpoints_on_node, recip_lattice,& + cell_calc_kpoint_r_cart, kpoint_r_cart, kpoint_weight,num_atoms + use od_electronic, only : nbands, nspins, band_energy, efermi,& + electrons_per_state,band_gradient,elec_read_band_gradient,num_electrons,& + elec_read_band_curvature, band_curvature + use od_comms, only : my_node_id + use od_parameters, only : work_function,photon_energy, & + elec_field,surface_area, jdos_spacing, scissor_op, & + e_units, finite_bin_correction,adaptive_smearing, & + hybrid_linear_grad_tol,hybrid_linear,exclude_bands, num_exclude_bands,& + temp,write_photo_matrix + use od_dos_utils, only : doslin, doslin_sub_cell_corners + use od_algorithms, only : gaussian + use od_io, only : stdout, io_error, seedname, io_file_unit, stdout + use od_jdos_utils, only : jdos_utils_calculate + use od_jdos_utils, only : jdos_nbins, E + use od_constants, only : pi, kB + + + integer :: N,N_spin,n_eigen,n_eigen2,atom,ierr,i,j,Gx,Gy + integer :: angle, N_energy,transitions_den,transitions_num + real(kind=dp),allocatable, dimension(:,:,:,:) :: delta_temp + integer :: matrix_unit + real(kind=dp) :: width, norm_gaus,norm_vac,vac_g,transverse_g + real(kind=dp) :: fermi_dirac,t_den, qe_factor,band_eff + logical :: fixed + + width = (1.0_dp/11604.45_dp)*temp + qe_factor=1.0_dp/(2*pi*surface_area) + norm_vac = gaussian(0.0_dp,width,0.0_dp) + + N_energy=photon_energy/jdos_spacing + + if(allocated(epsilon)) then + deallocate(epsilon,stat=ierr) + if(ierr/=0) call io_error('Error: photo_deallocate - failed to deallocate epsilon') + end if + + if(allocated(epsilon_sum)) then + deallocate(epsilon_sum,stat=ierr) + if(ierr/=0) call io_error('Error: photo_deallocate - failed to deallocate epsilon_sum') + end if + + if(allocated(refract)) then + deallocate(refract,stat=ierr) + if(ierr/=0) call io_error('Error: photo_deallocate - failed to deallocate refract') + end if + + if(allocated(matrix_weights)) then + deallocate(matrix_weights,stat=ierr) + if(ierr/=0) call io_error('Error: photo_deallocate - failed to deallocate matrix_weights') + end if + + allocate(field_emission(nbands,nspins,num_kpoints_on_node(my_node_id))) + if(ierr/=0) call io_error('Error: calc_quantum_efficiency - allocation of enery failed') + field_emission=0.0_dp + + if(elec_field.gt.0.0_dp)then + call calc_field_emission + end if + + allocate(qe_osm(nbands,num_kpoints_on_node(my_node_id),nspins,max_atoms+1)) + if(ierr/=0) call io_error('Error: calc_quantum_efficiency - allocation of qe_numerator failed') + qe_osm = 0.0_dp + + do N=1,num_kpoints_on_node(my_node_id) ! Loop over kpoints + do N_spin=1,nspins ! Loop over spins + do n_eigen=1,nbands + band_eff=(band_energy(n_eigen,N_spin,N)-efermi) + fermi_dirac=1.0_dp/(exp((band_eff/(kB*temp)))+1.0_dp) + if((photon_energy-E_transverse(n_eigen,N,N_spin)).le.(evacuum_eff-efermi))then + transverse_g=gaussian((photon_energy-E_transverse(n_eigen,N,N_spin)),& + width,(evacuum_eff-efermi))/norm_vac + else + transverse_g = 1.0_dp + end if + if((band_energy(n_eigen,N_spin,N)+photon_energy).lt.evacuum_eff)then + vac_g=gaussian((band_energy(n_eigen,N_spin,N)+photon_energy)+& + scissor_op,width,evacuum_eff)/norm_vac + else + vac_g= 1.0_dp + end if + n_eigen2=nbands+1 + do atom=1,max_atoms + qe_osm(n_eigen,N,N_spin,atom)=& + (foptical_matrix_weights(n_eigen,n_eigen2,N,N_spin,1)*& + (electron_esc(n_eigen,N,N_spin,atom))*& + electrons_per_state*kpoint_weight(N)*& + (I_layer(N_energy,layer(atom)))*& + qe_factor*& + transverse_g*vac_g*fermi_dirac*& + (pdos_weights_atoms(atom_order(atom),n_eigen,N,N_spin)/& + pdos_weights_k_band(n_eigen,N,N_spin)))*& + (1+field_emission(n_eigen,N_spin,N)) + end do + qe_osm(n_eigen,N,N_spin,max_atoms+1)=& + (foptical_matrix_weights(n_eigen,n_eigen2,N,N_spin,1)*& + bulk_prob(n_eigen,N,N_spin)*& + electrons_per_state*kpoint_weight(N)*& + qe_factor*transverse_g*vac_g*fermi_dirac*& + (pdos_weights_atoms(atom_order(max_atoms),n_eigen,N,N_spin)/& + pdos_weights_k_band(n_eigen,N,N_spin)))*&!+& + (1+field_emission(n_eigen,N_spin,N)) + end do + end do + end do + + if (index(write_photo_matrix,'slab')>0) then + call cell_calc_kpoint_r_cart + + open(unit=matrix_unit,action='write',file=trim(seedname)//'_matrix.dat') + do N=1,num_kpoints_on_node(my_node_id) ! Loop over kpoints + do N_spin=1,nspins ! Loop over spins + do n_eigen=1,nbands + write(matrix_unit,*)sum(qe_osm(n_eigen,N,N_spin,1:max_atoms)),& + (kpoint_r_cart(1,N)),(kpoint_r_cart(2,N)),& + band_energy(n_eigen,N_spin,N) + end do + end do + end do + + close(unit=matrix_unit) + end if + + if(allocated(foptical_matrix_weights)) then + deallocate(foptical_matrix_weights,stat=ierr) + if(ierr/=0) call io_error('Error: photo_deallocate - failed to deallocate kpoint_r_cart') + end if + +end subroutine calc_one_step_model + + !=============================================================================== + subroutine jdos_utils_calculate_delta(delta_temp) + !=============================================================================== + ! It is required to evaluate the delta funcion. + ! Victor Chang, 7th February 2020 + !=============================================================================== + use od_parameters, only : linear, fixed, adaptive, quad, iprint, dos_per_volume + use od_electronic, only : elec_read_band_gradient,band_gradient,nspins,electrons_per_state,& + num_electrons,efermi_set + use od_comms, only : on_root + use od_io, only : stdout,io_error,io_time + use od_cell, only : cell_volume + use od_dos_utils, only : dos_utils_set_efermi + use od_jdos_utils, only : setup_energy_scale + + implicit none + integer :: ierr + real(kind=dp) :: time0, time1 + + real(kind=dp),intent(out), allocatable, optional :: delta_temp(:,:,:,:) !I've added this + real(kind=dp), allocatable :: jdos_adaptive(:,:) + real(kind=dp), allocatable :: jdos_fixed(:,:) + real(kind=dp), allocatable :: jdos_linear(:,:) + + !------------------------------------------------------------------------------- + ! R E A D B A N D G R A D I E N T S + ! If we're using one of the more accurate roadening schemes we also need to read in the + ! band gradients too + if(quad.or.linear.or.adaptive) then + if(.not.allocated(band_gradient)) call elec_read_band_gradient + endif + !------------------------------------------------------------------------------- + + if(.not.efermi_set) call dos_utils_set_efermi + + time0=io_time() + + call setup_energy_scale(E) + + if(fixed)then + call calculate_delta('f',delta_temp) + endif + if(adaptive)then + call calculate_delta('a',delta_temp) + + endif + if(linear)then + call calculate_delta('l',delta_temp) + endif + + if(quad) then + call io_error("quadratic broadening not implemented") + endif + + time1=io_time() + if(on_root.and.iprint>1) then + write(stdout,'(1x,a59,f11.3,a8)') & + '+ Time to calculate Joint Density of States & + & ',time1-time0,' (sec) +' + endif + !------------------------------------------------------------------------------- + + if(dos_per_volume) then + if(fixed) then + jdos_fixed=jdos_fixed/cell_volume + endif + if(adaptive) then + jdos_adaptive=jdos_adaptive/cell_volume + endif + if(linear) then + jdos_linear=jdos_linear/cell_volume + endif + + ! if(quad) then + ! dos_quad=dos_quad/cell_volume + ! intdos_quad=intdos_quad/cell_volume + ! endif + endif + + end subroutine jdos_utils_calculate_delta + + !=============================================================================== + subroutine calculate_delta(delta_type, delta_temp) + !=============================================================================== + ! This subroutine evaluates the delta function between the valence band + ! and the conduction band using the method specified in the input. + ! Victor Chang, 7 February 2020 + !=============================================================================== + use od_comms, only : my_node_id, on_root + use od_cell, only : num_kpoints_on_node, kpoint_grid_dim,kpoint_weight,& + &recip_lattice, num_atoms + use od_parameters, only : adaptive_smearing, fixed_smearing, iprint, & + &finite_bin_correction, scissor_op,hybrid_linear_grad_tol,hybrid_linear, exclude_bands, num_exclude_bands,& + photo,photon_energy,jdos_spacing + use od_io, only : io_error,stdout + use od_electronic, only : band_gradient,nbands,band_energy,nspins,electrons_per_state, & + & efermi + use od_dos_utils, only : doslin, doslin_sub_cell_corners + use od_algorithms, only : gaussian + implicit none + + integer :: ik,is,ib,idos,jb,i + integer :: N,N_spin,n_eigen,n_eigen2,atom + integer :: N2,N_geom, ierr + real(kind=dp) :: cuml, width, adaptive_smearing_temp, dos_test + real(kind=dp) :: grad(1:3), step(1:3), EV(0:4), sub_cell_length(1:3) + + character(len=1), intent(in) :: delta_type + real(kind=dp),intent(inout),allocatable, optional :: delta_temp(:,:,:,:) + logical :: linear,fixed,adaptive,force_adaptive + + linear=.false. + fixed=.false. + adaptive=.false. + + select case (delta_type) + case ("l") + linear=.true. + case("a") + adaptive=.true. + case("f") + fixed=.true. + case default + call io_error (" ERROR : unknown jdos_type in jcalculate_dos ") + end select + + width=0.0_dp + + + if(linear.or.adaptive) step(:) = 1.0_dp/real(kpoint_grid_dim(:),dp)/2.0_dp + if(adaptive.or.hybrid_linear) then + do i= 1,3 + sub_cell_length(i)=sqrt(recip_lattice(i,1)**2+recip_lattice(i,2)**2+recip_lattice(i,3)**2)*step(i) + enddo + adaptive_smearing_temp=adaptive_smearing*sum(sub_cell_length)/3.0_dp + endif + + if(fixed) width=fixed_smearing + + + + + allocate(delta_temp(nbands,nbands,num_kpoints_on_node(my_node_id), nspins),stat=ierr) + if(ierr/=0) call io_error('Error: calculate_jdos - failed to allocate weighted_jdos') + delta_temp=0.0_dp + if(iprint>1 .and. on_root) then + write(stdout,'(1x,a78)') '+------------------------------ Calculate JDOS ------------------------------+' + endif + + do ik=1,num_kpoints_on_node(my_node_id) + if(iprint>1 .and. on_root) then + if (mod(real(ik,dp),10.0_dp) == 0.0_dp) write(stdout,'(1x,a1,a38,i4,a3,i4,1x,a14,3x,a10)') ',', & + &"Calculating k-point ", ik, " of", num_kpoints_on_node(my_node_id),'on this node.',"<-- JDOS |" + endif + do is=1,nspins + occ_states: do ib=1,nbands + if(num_exclude_bands>0) then + if(any(exclude_bands==ib)) cycle + endif + if(band_energy(ib,is,ik).ge.efermi) cycle occ_states + unocc_states : do jb=1,nbands + if(band_energy(jb,is,ik).lt.efermi) cycle unocc_states + if(linear.or.adaptive) grad(:) = band_gradient(jb,:,ik,is)-band_gradient(ib,:,ik,is) + + ! If the band is very flat linear broadening can have problems describing it. In this case, fall back to + ! adaptive smearing (and take advantage of FBCS if required). + force_adaptive=.false. + if(hybrid_linear.and.(hybrid_linear_grad_tol>sqrt(dot_product(grad,grad)))) force_adaptive=.true. + if(linear.and..not.force_adaptive) call doslin_sub_cell_corners(grad,step,band_energy(jb,is,ik)-& + &band_energy(ib,is,ik)+scissor_op,EV) + if(adaptive.or.force_adaptive) width = sqrt(dot_product(grad,grad))*adaptive_smearing_temp + + ! Hybrid Adaptive -- This way we don't lose weight at very flat parts of the + ! band. It's a kind of fudge that we wouldn't need if we had infinitely small bins. + if(finite_bin_correction.and.(width1 .and. on_root) then + write(stdout,'(1x,a78)') '+----------------------------------------------------------------------------+' + endif + + end subroutine calculate_delta + + !=============================================================================== + subroutine weighted_mean_te + !=============================================================================== + ! This subroutine calculates the weighted arithmetic mean transverse energy + ! sum(QE*mte)/(total QE) + ! Victor Chang, 7 February 2020 + !=============================================================================== + use od_cell, only : num_kpoints_on_node, recip_lattice, & + cell_calc_kpoint_r_cart, kpoint_r_cart, kpoint_weight,num_atoms,& + num_atoms, atoms_pos_cart_photo, atoms_label_tmp + use od_electronic, only : nbands, nspins, band_energy, efermi,& + electrons_per_state,band_gradient,elec_read_band_gradient,num_electrons,& + elec_read_band_curvature, band_curvature + use od_comms, only : my_node_id + use od_parameters, only : work_function,photon_energy, & + elec_field, photo_model,exclude_bands, num_exclude_bands + use od_dos_utils, only : doslin, doslin_sub_cell_corners + use od_algorithms, only : gaussian + use od_io, only : stdout, io_error, seedname, io_file_unit, stdout + use od_jdos_utils, only : jdos_utils_calculate + use od_jdos_utils, only : jdos_nbins, E + + integer :: N,N_spin,n_eigen,n_eigen2,atom,ierr,i,j,Gx,Gy + integer :: angle, N_energy,transitions_den,transitions_num + real(kind=dp) :: mean_te + real(kind=dp),allocatable, dimension(:,:,:,:,:) :: te_tsm_temp + real(kind=dp),allocatable, dimension(:,:,:,:) :: te_osm_temp + real(kind=dp) :: width, norm_gaus,norm_vac,vac_g,transverse_g + real(kind=dp) :: kbT,fermi_dirac,t_den, qe_factor + logical :: fixed + + if (index(photo_model,'3step')>0) then + allocate(te_tsm_temp(nbands,nbands,num_kpoints_on_node(my_node_id),nspins,max_atoms+1)) + if(ierr/=0) call io_error('Error: calc_quantum_efficiency - allocation of qe_numerator failed') + te_tsm_temp = 0.0_dp + + do N=1,num_kpoints_on_node(my_node_id) ! Loop over kpoints + do N_spin=1,nspins ! Loop over spins + do n_eigen=1,nbands + do n_eigen2=1,nbands + if(band_energy(n_eigen2,N_spin,N).lt.efermi) cycle + do atom=1,max_atoms + te_tsm_temp(n_eigen,n_eigen2,N,N_spin,atom)=& + E_transverse(n_eigen,N,N_spin)*qe_tsm(n_eigen,n_eigen2,N,N_spin,atom) + end do + te_tsm_temp(n_eigen,n_eigen2,N,N_spin,max_atoms+1)=& + E_transverse(n_eigen,N,N_spin)*qe_tsm(n_eigen,n_eigen2,N,N_spin,max_atoms+1) + end do + end do + end do + end do + + mean_te=sum(te_tsm_temp(1:nbands,1:nbands,1:num_kpoints_on_node(my_node_id),1:nspins,1:max_atoms+1))/& + sum(qe_tsm(1:nbands,1:nbands,1:num_kpoints_on_node(my_node_id),1:nspins,1:max_atoms+1)) + + if(allocated(te_tsm_temp)) then + deallocate(te_tsm_temp,stat=ierr) + if(ierr/=0) call io_error('Error: photo_deallocate - failed to deallocate kpoint_r_cart') + end if + + end if + + if (index(photo_model,'1step')>0) then + + allocate(te_osm_temp(nbands,num_kpoints_on_node(my_node_id),nspins,max_atoms+1)) + if(ierr/=0) call io_error('Error: calc_quantum_efficiency - allocation of qe_numerator failed') + te_osm_temp = 0.0_dp + + do N=1,num_kpoints_on_node(my_node_id) ! Loop over kpoints + do N_spin=1,nspins ! Loop over spins + do n_eigen=1,nbands +! if(band_energy(n_eigen,N_spin,N).ge.efermi) cycle + do atom=1,max_atoms + te_osm_temp(n_eigen,N,N_spin,atom)=& + E_transverse(n_eigen,N,N_spin)*qe_osm(n_eigen,N,N_spin,atom) + end do + te_osm_temp(n_eigen,N,N_spin,max_atoms+1)=& + E_transverse(n_eigen,N,N_spin)*qe_osm(n_eigen,N,N_spin,max_atoms+1) + end do + end do + end do + + mean_te=sum(te_osm_temp(1:nbands,1:num_kpoints_on_node(my_node_id),1:nspins,1:max_atoms+1))/& + sum(qe_osm(1:nbands,1:num_kpoints_on_node(my_node_id),1:nspins,1:max_atoms+1)) + + if(allocated(te_osm_temp)) then + deallocate(te_osm_temp,stat=ierr) + if(ierr/=0) call io_error('Error: photo_deallocate - failed to deallocate kpoint_r_cart') + end if + + end if + if (index(photo_model,'3step')>0) then + write(stdout,'(1x,a78)') '+---------------------------- Photoemission ---------------------------------+' + write(stdout,'(1x,a78)') '+----------------------------------------------------------------------------+' + write(stdout,'(1x,a15,f15.4,1x,a25,f15.4,1x,a6)')'| Work Function',work_function,& + 'eV Photon Energy',photon_energy,'eV |' + write(stdout,'(a26,f10.4,1x,a26,f10.4,a6)')'| Effective Work Function',work_function_eff,& + ' eV Electric field',elec_field,'V/A |' + write(stdout,'(1x,a78)') '| Final state : Bloch state |' + write(stdout,'(1x,a78)') '+----------------------------------------------------------------------------+' + write(stdout,'(1x,a78)') '| Atom | Atom Order | Layer | Quantum Efficiency |' + + do atom=1,max_atoms + write(stdout,*)"| ",trim(atoms_label_tmp(atom_order(atom))),atom_order(atom),& + layer(atom),' ',& + sum(qe_tsm(1:nbands,1:nbands,1:num_kpoints_on_node(my_node_id),1:nspins,atom))," |" + end do + write(stdout,*)"| Bulk ",& + sum(qe_tsm(1:nbands,1:nbands,1:num_kpoints_on_node(my_node_id),1:nspins,max_atoms+1))," |" + + write(stdout,*) '| Total quantum efficiency (electrons/photon):',& + sum(qe_tsm(1:nbands,1:nbands,1:num_kpoints_on_node(my_node_id),1:nspins,1:max_atoms+1)),' |' + end if + + if (index(photo_model,'1step')>0) then + write(stdout,'(1x,a78)') '+---------------------------- Photoemission ---------------------------------+' + write(stdout,'(1x,a78)') '+----------------------------------------------------------------------------+' + write(stdout,'(1x,a15,f15.4,1x,a25,f15.4,1x,a5)')'| Work Function',work_function,& + 'eV PhotonEnergy',photon_energy,'eV |' + write(stdout,'(a26,f10.4,1x,a26,f10.4,a6)')'| Effective Work Function',work_function_eff,& + ' eV Electric field',elec_field,'V/A |' + write(stdout,'(1x,a78)') '| Final state : Free electron state |' + write(stdout,'(1x,a78)') '+----------------------------------------------------------------------------+' + write(stdout,'(1x,a78)') '| Atom | Atom Order | Layer | Quantum Efficiency |' + + do atom=1,max_atoms + write(stdout,*)"| ",trim(atoms_label_tmp(atom_order(atom))),atom_order(atom),& + layer(atom),' ',& + sum(qe_osm(1:nbands,1:num_kpoints_on_node(my_node_id),1:nspins,atom))," |" + end do + write(stdout,*)"| Bulk ",& + sum(qe_osm(1:nbands,1:num_kpoints_on_node(my_node_id),1:nspins,max_atoms+1))," |" + + write(stdout,*)'| Total quantum efficiency (electrons/photon):',& + sum(qe_osm(1:nbands,1:num_kpoints_on_node(my_node_id),1:nspins,1:max_atoms+1)),' |' + + end if + write(stdout,*) '| Weighted mean transverse energy (eV):',mean_te,' |' + if(elec_field.gt.0.0_dp)then + write(stdout,*) '| Total field emission (electrons/A^2):',total_field_emission, ' |' + end if + write(stdout,'(1x,a78)') '+----------------------------------------------------------------------------+' + + + + end subroutine weighted_mean_te + + subroutine binding_energy_spread + ! This subroutine applies a Gaussian broadenning to the binding energy + ! Additionally, it takes the photoemission angles theta and phi as inputs + ! Victor Chang, 7 February 2020 + + use od_cell, only : num_kpoints_on_node,cell_calc_kpoint_r_cart,kpoint_r_cart + use od_electronic, only : nbands, nspins,band_energy, efermi + use od_parameters, only : work_function,photon_energy,fixed_smearing,& + photo_model,theta_lower,theta_upper,phi_lower,phi_upper + use od_algorithms, only : gaussian + use od_comms, only : my_node_id + use od_io, only : stdout, io_error, seedname, io_file_unit + + real(kind=dp) :: norm_trans,qe_norm + real(kind=dp), allocatable, dimension(:,:,:,:) :: binding_temp + real(kind=dp), allocatable, dimension(:,:,:,:) :: qe_temp + + integer :: e_scale,ierr + integer :: N,N_spin,n_eigen,n_eigen2,atom + + integer :: test_unit + + max_energy=int((photon_energy-work_function)*1000)+100 + + + + + + if(allocated(E_transverse)) then + deallocate(E_transverse,stat=ierr) + if(ierr/=0) call io_error('Error: photo_deallocate - failed to deallocate kpoint_r_cart') + end if + + allocate(t_energy(max_energy)) + t_energy = 0.0_dp + + allocate(weighted_temp(max_energy,num_kpoints_on_node(my_node_id),nspins,nbands,max_atoms+1)) + weighted_temp = 0.0_dp + + allocate(qe_temp(nbands,num_kpoints_on_node(my_node_id),nspins,max_atoms+1)) + qe_temp = 0.0_dp + + allocate(binding_temp(max_energy,num_kpoints_on_node(my_node_id),nspins,nbands)) + binding_temp=0.0_dp + + do e_scale=1,max_energy + t_energy(e_scale) = real(e_scale-1,dp)/1000 + end do + + do N=1,num_kpoints_on_node(my_node_id) ! Loop over kpoints + do N_spin=1,nspins ! Loop over spins + do n_eigen=1,nbands + do e_scale=1,max_energy + binding_temp(e_scale,N,N_spin,n_eigen)=& + gaussian((efermi-band_energy(n_eigen,N_spin,N)),fixed_smearing,t_energy(e_scale)) + end do + end do + end do + end do + + + if (index(photo_model,'3step')>0) then + do atom=1,max_atoms+1 + do N=1,num_kpoints_on_node(my_node_id) ! Loop over kpoints + do N_spin=1,nspins ! Loop over spins + do n_eigen=1,nbands + qe_temp(n_eigen,N,N_spin,atom)=sum(qe_tsm(n_eigen,1:nbands,N,N_spin,atom)) + end do + end do + end do + end do + + if(allocated(qe_tsm)) then + deallocate(qe_tsm,stat=ierr) + if(ierr/=0) call io_error('Error: photo_deallocate - failed to deallocate qe matrix') + end if + + do e_scale=1,max_energy + do atom=1,max_atoms+1 + do N=1,num_kpoints_on_node(my_node_id) ! Loop over kpoints + do N_spin=1,nspins ! Loop over spins + do n_eigen=1,nbands + if(theta_arpes(n_eigen,N,N_spin).ge.theta_lower.and.& + theta_arpes(n_eigen,N,N_spin).le.theta_upper)then + if(phi_arpes(n_eigen,N,N_spin).ge.phi_lower.and.& + phi_arpes(n_eigen,N,N_spin).le.phi_upper)then + weighted_temp(e_scale,N,N_spin,n_eigen,atom)=& + binding_temp(e_scale,N,N_spin,n_eigen)*qe_temp(n_eigen,N,N_spin,atom) + end if + end if + end do + end do + end do + end do + end do + + qe_norm = sum(qe_temp(1:nbands,1:num_kpoints_on_node(my_node_id),1:nspins,1:max_atoms+1))& + /sum(weighted_temp(1:max_energy,1:num_kpoints_on_node(my_node_id),1:nspins,1:nbands,1:max_atoms+1)) + + do N=1,num_kpoints_on_node(my_node_id) ! Loop over kpoints + do N_spin=1,nspins ! Loop over spins + do n_eigen=1,nbands + do e_scale=1,max_energy + do atom=1,max_atoms+1 + weighted_temp(e_scale,N,N_spin,n_eigen,atom)=& + weighted_temp(e_scale,N,N_spin,n_eigen,atom)*qe_norm + end do + end do + end do + end do + end do + + if(allocated(qe_temp)) then + deallocate(qe_temp,stat=ierr) + if(ierr/=0) call io_error('Error: photo_deallocate - failed to deallocate kpoint_r_cart') + end if + end if + + if (index(photo_model,'1step')>0) then + do N=1,num_kpoints_on_node(my_node_id) ! Loop over kpoints + do N_spin=1,nspins ! Loop over spins + do n_eigen=1,nbands + if(theta_arpes(n_eigen,N,N_spin).ge.theta_lower.and.& + theta_arpes(n_eigen,N,N_spin).le.theta_upper)then + if(phi_arpes(n_eigen,N,N_spin).ge.phi_lower.and.& + phi_arpes(n_eigen,N,N_spin).le.phi_upper)then +! if(band_energy(n_eigen,N_spin,N).ge.efermi) cycle + do e_scale=1,max_energy + do atom=1,max_atoms+1 + weighted_temp(e_scale,N,N_spin,n_eigen,atom)=& + binding_temp(e_scale,N,N_spin,n_eigen)*qe_osm(n_eigen,N,N_spin,atom) + end do + end do + end if + end if + end do + end do + end do + + qe_norm = sum(qe_osm(1:nbands,1:num_kpoints_on_node(my_node_id),1:nspins,1:max_atoms+1))& + /sum(weighted_temp(1:max_energy,1:num_kpoints_on_node(my_node_id),1:nspins,1:nbands,1:max_atoms+1)) + + do N=1,num_kpoints_on_node(my_node_id) ! Loop over kpoints + do N_spin=1,nspins ! Loop over spins + do n_eigen=1,nbands + do e_scale=1,max_energy + do atom=1,max_atoms+1 + weighted_temp(e_scale,N,N_spin,n_eigen,atom)=& + weighted_temp(e_scale,N,N_spin,n_eigen,atom)*qe_norm + end do + end do + end do + end do + end do + + if(allocated(qe_osm)) then + deallocate(qe_osm,stat=ierr) + if(ierr/=0) call io_error('Error: photo_deallocate - failed to deallocate kpoint_r_cart') + end if + end if + + if(allocated(binding_temp)) then + deallocate(binding_temp,stat=ierr) + if(ierr/=0) call io_error('Error: photo_deallocate - failed to deallocate kpoint_r_cart') + end if + + + + end subroutine binding_energy_spread + + !*************************************************************** + subroutine write_qe_output_files + !*************************************************************** + ! This subroutine write either the transverse energy or the binding energy + ! after the Gaussian broadening has been applied. + ! Victor Chang, 7 February 2020 + + use od_cell, only : num_kpoints_on_node + use od_electronic, only : nbands, nspins,efermi,band_energy + use od_comms, only : my_node_id + use od_io, only : stdout, io_error, seedname, io_file_unit + use od_parameters, only : photo_model + + + integer :: transverse_unit, binding_unit + integer :: N,N_spin,n_eigen,n_eigen2,atom,ierr,e_scale + + real(kind=dp),allocatable, dimension(:,:) :: qe_atom + + + allocate(qe_atom(max_energy,max_atoms+1)) + if(ierr/=0) call io_error('Error: calc_quantum_efficiency - allocation of qe_atom failed') + qe_atom=0.0_dp + + do e_scale=1,max_energy !loop over transverse energy + do atom=1,max_atoms+1 + qe_atom(e_scale,atom) = & + sum(weighted_temp(e_scale,1:num_kpoints_on_node(my_node_id),1:nspins,1:nbands,atom)) + end do + end do + + open(unit=binding_unit,action='write',file=trim(seedname)//'_binding_energy.dat') + do e_scale=1,max_energy + write(binding_unit,*)t_energy(e_scale),sum(qe_atom(e_scale,1:max_atoms+1)),& + qe_atom(e_scale,1:max_atoms+1) + end do + close(unit=binding_unit) + + + if(allocated(weighted_temp)) then + deallocate(weighted_temp,stat=ierr) + if(ierr/=0) call io_error('Error: photo_deallocate - failed to deallocate kpoint_r_cart') + end if + + if(allocated(qe_atom)) then + deallocate(qe_atom,stat=ierr) + if(ierr/=0) call io_error('Error: photo_deallocate - failed to deallocate kpoint_r_cart') + end if + + if(allocated(t_energy)) then + deallocate(t_energy,stat=ierr) + if(ierr/=0) call io_error('Error: photo_deallocate - failed to deallocate kpoint_r_cart') + end if + + end subroutine write_qe_output_files + + !*************************************************************** + subroutine effect_wf + !*************************************************************** + !elec_field given in eV/A + + use od_parameters, only : work_function, elec_field + use od_electronic, only : efermi + use od_constants, only : pi, epsilon_zero + + + real(kind=dp) :: z + + z=sqrt((1/(16*pi*epsilon_zero*1E-4))/elec_field) + + work_function_eff = work_function - elec_field*z -(1/(16*pi*epsilon_zero*1E-4))/z + + evacuum_eff = work_function_eff + efermi + + + + end subroutine effect_wf + + !*************************************************************** + subroutine calc_field_emission + !*************************************************************** + ! This subroutine calculates the Schottky effect + !elec_field given in V/m + + use od_cell, only : num_kpoints_on_node + use od_parameters, only : work_function, elec_field,temp,surface_area + use od_electronic, only : efermi,band_energy,nbands, nspins + use od_io, only : stdout, io_error + use od_comms, only : my_node_id + use od_constants, only : pi,epsilon_zero,ge,kB + + integer :: ierr + real(kind=dp),allocatable, dimension(:,:,:) :: field_energy + real(kind=dp),allocatable, dimension(:,:,:) :: tunnel_prob + real(kind=dp),allocatable, dimension(:,:,:) :: G + real(kind=dp),allocatable, dimension(:,:,:) :: temp_emission + real(kind=dp) :: fermi_dirac,band_eff + + integer :: N,N_spin,n_eigen,z_distance,z,z_max + real(kind=dp) :: lower_zero,upper_zero,z_range + + evacuum = efermi+work_function + allocate(field_energy(nbands,nspins,num_kpoints_on_node(my_node_id))) + if(ierr/=0) call io_error('Error: calc_quantum_efficiency - allocation of enery failed') + field_energy=0.0_dp + allocate(G(nbands,nspins,num_kpoints_on_node(my_node_id))) + if(ierr/=0) call io_error('Error: calc_quantum_efficiency - allocation of enery failed') + G=0.0_dp + allocate(temp_emission(nbands,nspins,num_kpoints_on_node(my_node_id))) + if(ierr/=0) call io_error('Error: calc_quantum_efficiency - allocation of enery failed') + temp_emission=0.0_dp + + do N=1,num_kpoints_on_node(my_node_id) ! Loop over kpoints + do N_spin=1,nspins ! Loop over spins + do n_eigen=1,nbands + band_eff=(band_energy(n_eigen,N_spin,N)-efermi) + fermi_dirac=1.0_dp/(exp((band_eff/(kB*temp)))+1.0_dp) + field_energy(n_eigen,N_spin,N) = abs(evacuum - band_energy(n_eigen,N_spin,N)) + + if((elec_field/(4*pi*epsilon_zero*1E-4)*elec_field).lt.(field_energy(n_eigen,N_spin,N)**2))then + + !find the zeros + lower_zero=(field_energy(n_eigen,N_spin,N)-& + sqrt(field_energy(n_eigen,N_spin,N)**2-& + (elec_field/(4*pi*epsilon_zero*1E-4))))/& + (2*elec_field) + + upper_zero=(field_energy(n_eigen,N_spin,N)+& + sqrt(field_energy(n_eigen,N_spin,N)**2-& + (elec_field/(4*pi*epsilon_zero*1E-4))))/& + (2*elec_field) + + z_range = upper_zero-lower_zero + + if(z_range.eq.z_range)then + z_max = int(z_range)/0.5 + do z=1,z_max-1 + G(n_eigen,N_spin,N) = G(n_eigen,N_spin,N) + & + (sqrt(field_energy(n_eigen,N_spin,N)-& + elec_field*((z*0.5)+lower_zero)-& + (1/(16*pi*epsilon_zero*1E-4)/((z*0.5)+lower_zero)))) + end do + end if + field_emission(n_eigen,N_spin,N) = 1/(1+exp(G(n_eigen,N_spin,N))) + end if + temp_emission(n_eigen,N_spin,N) = field_emission(n_eigen,N_spin,N)*fermi_dirac + + if(temp_emission(n_eigen,N_spin,N).gt.0.0_dp)then + end if + end do + end do + end do + + total_field_emission = sum(temp_emission(1:nbands,1:nspins,1:num_kpoints_on_node(my_node_id)))/& + surface_area + + if(allocated(field_energy)) then + deallocate(field_energy,stat=ierr) + if(ierr/=0) call io_error('Error: photo_deallocate - failed to deallocate energy') + end if + + if(allocated(G)) then + deallocate(G,stat=ierr) + if(ierr/=0) call io_error('Error: photo_deallocate - failed to deallocate G') + end if + + if(allocated(temp_emission)) then + deallocate(temp_emission,stat=ierr) + if(ierr/=0) call io_error('Error: photo_deallocate - failed to deallocate G') + end if + + !ADD COMMENT + end subroutine calc_field_emission + + + + !*************************************************************** + subroutine photo_deallocate + !*************************************************************** + ! This subroutine deallocates all the quantities which have not + ! been deallocated yet + + use od_io, only : stdout, io_error + integer :: ierr + + + if(allocated(pdos_weights_atoms)) then + deallocate(pdos_weights_atoms,stat=ierr) + if(ierr/=0) call io_error('Error: photo_deallocate - failed to deallocate pdos_weights_atoms') + end if + + if(allocated(pdos_weights_k_band)) then + deallocate(pdos_weights_k_band,stat=ierr) + if(ierr/=0) call io_error('Error: photo_deallocate - failed to deallocate pdos_weights_k_band') + end if + + if(allocated(optical_matrix_weights)) then + deallocate(optical_matrix_weights,stat=ierr) + if(ierr/=0) call io_error('Error: photo_deallocate - failed to deallocate optical_matrix_weights') + end if + + if(allocated(matrix_weights)) then + deallocate(matrix_weights,stat=ierr) + if(ierr/=0) call io_error('Error: photo_deallocate - failed to deallocate matrix_weights') + end if + + if(allocated(epsilon)) then + deallocate(epsilon,stat=ierr) + if(ierr/=0) call io_error('Error: photo_deallocate - failed to deallocate epsilon') + end if + + if(allocated(epsilon_sum)) then + deallocate(epsilon_sum,stat=ierr) + if(ierr/=0) call io_error('Error: photo_deallocate - failed to deallocate epsilon_sum') + end if + + if(allocated(refract)) then + deallocate(refract,stat=ierr) + if(ierr/=0) call io_error('Error: photo_deallocate - failed to deallocate refract') + end if + + + if(allocated(absorp)) then + deallocate(absorp,stat=ierr) + if(ierr/=0) call io_error('Error: photo_deallocate - failed to deallocate absorp') + end if + + if(allocated(electron_esc)) then + deallocate(electron_esc,stat=ierr) + if(ierr/=0) call io_error('Error: photo_deallocate - failed to deallocate electron_esc') + end if + + if(allocated(layer)) then + deallocate(layer,stat=ierr) + if(ierr/=0) call io_error('Error: photo_deallocate - failed to deallocate layer') + end if + + if(allocated(imfp_val)) then + deallocate(imfp_val,stat=ierr) + if(ierr/=0) call io_error('Error: photo_deallocate - failed to deallocate imfp_val') + end if + + if(allocated(reflect)) then + deallocate(reflect,stat=ierr) + if(ierr/=0) call io_error('Error: photo_deallocate - failed to deallocate reflect') + end if + + if(allocated(total_transmittance)) then + deallocate(total_transmittance,stat=ierr) + if(ierr/=0) call io_error('Error: photo_deallocate - failed to deallocate total_transmittance') + end if + + if(allocated(total_absorption)) then + deallocate(total_absorption,stat=ierr) + if(ierr/=0) call io_error('Error: photo_deallocate - failed to deallocate total_absorption') + end if + + if(allocated(atom_order)) then + deallocate(atom_order,stat=ierr) + if(ierr/=0) call io_error('Error: photo_deallocate - failed to deallocate atom_order') + end if + + if(allocated(atoms_per_layer)) then + deallocate(atoms_per_layer,stat=ierr) + if(ierr/=0) call io_error('Error: photo_deallocate - failed to deallocate atoms_per_layer') + end if + + if(allocated(E_transverse)) then + deallocate(E_transverse,stat=ierr) + if(ierr/=0) call io_error('Error: photo_deallocate - failed to deallocate kpoint_r_cart') + end if + if(allocated(phi_arpes)) then + deallocate(phi_arpes,stat=ierr) + if(ierr/=0) call io_error('Error: photo_deallocate - failed to deallocate kpoint_r_cart') + end if + + if(allocated(theta_arpes)) then + deallocate(theta_arpes,stat=ierr) + if(ierr/=0) call io_error('Error: photo_deallocate - failed to deallocate kpoint_r_cart') + end if + + + end subroutine photo_deallocate + +endmodule od_photo diff --git a/optados/src/projection_utils.f90 b/optados/src/projection_utils.f90 old mode 100644 new mode 100755 diff --git a/optados/src/xmgrace_utils.f90 b/optados/src/xmgrace_utils.f90 old mode 100644 new mode 100755 diff --git a/optados/test-suite/README.md b/optados/test-suite/README.md old mode 100644 new mode 100755 diff --git a/optados/test-suite/checkpoints/.gitignore b/optados/test-suite/checkpoints/.gitignore deleted file mode 100644 index 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