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InAs.castep
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+-------------------------------------------------+
| |
| 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 16.11|
| 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 |
| |
| Copyright (c) 2000 - 2015 |
| |
| 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_ifort14 on Wed, 16 Mar 2016 15:52:45 +0000
from code version
203e84763863+ Castep161_branch Fri, 04 Mar 2016 19:21:07 +0000
Compiler: Intel Fortran 14.0.2.144; Optimisation: fast
MATHLIBS: Intel MKL(11.3.2) (LAPACK version 3.5.0)
FFT Lib : fftw3 version fftw-3.3.3-sse2-avx
Fundamental constants values: CODATA 2010
Run started: Tue, 29 Mar 2016 14:49:02 +0100
+-------------------------------------------------+
| |
| D D D D F F F F F P P P P T T T T T |
| D D F P P T |
| D D F F F F P P P P T |
| D D F P T |
| D D D D F P T |
| |
+-------------------------------------------------+
| |
| Welcome to Castep Linear Response (DFPT) |
| |
| Copyright (c) 2006 - 2015 |
| |
| Please cite the following publications in all |
| work arising from your use of CASTEP LR. |
| |
| K. Refson, S. J. Clark and P. R. Tulip |
| Variational density functional perturbation |
| theory for dielectrics and lattice dynamics |
| Phys. Rev. B 73(15), 155114 (2006) |
+-------------------------------------------------+
Pseudo atomic calculation performed for As 4s2 4p3
Converged in 25 iterations to a total energy of -167.6844 eV
Pseudo atomic calculation performed for In 5s2 5p1
Converged in 24 iterations to a total energy of -51.1641 eV
Calculation parallelised over 12 processes.
Data is distributed by G-vector(6-way) and k-point(2-way)
************************************ Title ************************************
***************************** General Parameters ******************************
output verbosity : normal (1)
write checkpoint data to : InAs.check
type of calculation : Phonon followed by E-field
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 final potential to formatted file : off
write final density to formatted file : off
write BibTeX reference list : on
write OTFG pseudopotential files : on
checkpoint writing : both castep_bin and check files
random number generator seed : randomised (144902440)
*********************** Exchange-Correlation Parameters ***********************
using functional : Local Density Approximation
DFT+D: Semi-empirical dispersion correction : off
************************* Pseudopotential Parameters **************************
pseudopotential representation : reciprocal space
<beta|phi> representation : reciprocal space
spin-orbit coupling : off
**************************** Basis Set Parameters *****************************
basis set accuracy : FINE
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 : 4
********************* Electronic Minimization Parameters **********************
Method: Treating system as non-metallic,
and number of SD steps : 1
and number of CG steps : 4
total energy / atom convergence tol. : 0.2219E-09 eV
max force / atom convergence tol. : ignored
periodic dipole correction : NONE
*********************** Population Analysis Parameters ************************
Population analysis with cutoff : 3.000 A
****************************** Phonon Parameters ******************************
phonon calculation method : linear response
phonon convergence tolerance : 0.1000E-04 eV/A**2
preconditioning scheme : TPA
fine phonon calculation method : none
acoustic phonon sum rule : correct D(q) in recip-space
Born effective charges : calculated
Born charge sum rule : explicitly enforced
Raman intensities : not calculated
phonon extra output : real-space force constants
phonon k-points : use reduced set
phonon DOS : not calculated
no timed backups
***************************** E-Field Parameters ******************************
E-field convergence tolerance : 0.1000E-04 A**3
band convergence tolerance : 0.1000E-08 eV
*******************************************************************************
-------------------------------
Unit Cell
-------------------------------
Real Lattice(A) Reciprocal Lattice(1/A)
3.0290000 3.0290000 0.0000000 1.0371716 1.0371716 -1.0371716
3.0290000 0.0000000 3.0290000 1.0371716 -1.0371716 1.0371716
0.0000000 3.0290000 3.0290000 -1.0371716 1.0371716 1.0371716
Lattice parameters(A) Cell Angles
a = 4.283653 alpha = 60.000000
b = 4.283653 beta = 60.000000
c = 4.283653 gamma = 60.000000
Current cell volume = 55.581187 A**3
-------------------------------
Cell Contents
-------------------------------
Total number of ions in cell = 2
Total number of species in cell = 2
Max number of any one species = 1
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
x Element Atom Fractional coordinates of atoms x
x Number u v w x
x----------------------------------------------------------x
x As 1 0.250000 0.250000 0.250000 x
x In 1 0.000000 0.000000 0.000000 x
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
No user defined ionic velocities
-------------------------------
Details of Species
-------------------------------
Mass of species in AMU
As 74.9216000
In 114.8180000
Electric Quadrupole Moment (Barn)
As 0.3140000 Isotope 75
In 0.7700000 Isotope115
Files used for pseudopotentials:
As As_00.recpot
In In_00.recpot
-------------------------------
k-Points For BZ Sampling
-------------------------------
MP grid size for SCF calculation is 5 5 5
with an offset of 0.000 0.000 0.000
Number of kpoints used = 10
-------------------------------
Symmetry and Constraints
-------------------------------
Maximum deviation from symmetry = 0.00000 ANG
Number of symmetry operations = 24
Number of ionic constraints = 3
Point group of crystal = 30: Td, -43m, -4 3 m
Space group of crystal = 216: F-43m, F -4 2 3
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= 5
Cell constraints are: 1 1 1 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 384.0 MB 0.0 MB |
| BLAS internal memory storage 0.0 MB 0.0 MB |
| Model and support data 3.3 MB 0.0 MB |
| Electronic energy minimisation requirements 0.4 MB 0.0 MB |
| Force calculation requirements 0.3 MB 0.0 MB |
| ----------------------------- |
| Approx. total storage required per process 387.7 MB 0.0 MB |
| |
| Requirements will fluctuate during execution and may exceed these estimates |
+-----------------------------------------------------------------------------+
------------------------------------------------------------------------ <-- SCF
SCF loop Energy Energy gain Timer <-- SCF
per atom (sec) <-- SCF
------------------------------------------------------------------------ <-- SCF
Initial 2.00223023E+002 0.69 <-- SCF
1 -2.11541805E+002 2.05882414E+002 0.81 <-- SCF
2 -2.28766185E+002 8.61219020E+000 0.92 <-- SCF
3 -2.28927212E+002 8.05132217E-002 1.04 <-- SCF
4 -2.28930128E+002 1.45831662E-003 1.15 <-- SCF
5 -2.28931532E+002 7.02023116E-004 1.27 <-- SCF
6 -2.28931931E+002 1.99112922E-004 1.38 <-- SCF
7 -2.28932028E+002 4.89134608E-005 1.49 <-- SCF
8 -2.28932052E+002 1.15710630E-005 1.61 <-- SCF
9 -2.28932057E+002 2.76210636E-006 1.72 <-- SCF
10 -2.28932058E+002 6.66530378E-007 1.83 <-- SCF
11 -2.28932059E+002 1.63032197E-007 1.95 <-- SCF
12 -2.28932059E+002 4.02861218E-008 2.06 <-- SCF
13 -2.28932059E+002 1.00525763E-008 2.17 <-- SCF
14 -2.28932059E+002 2.52641261E-009 2.29 <-- SCF
15 -2.28932059E+002 6.39041028E-010 2.40 <-- SCF
16 -2.28932059E+002 1.62364420E-010 2.52 <-- SCF
17 -2.28932059E+002 4.16182690E-011 2.63 <-- SCF
------------------------------------------------------------------------ <-- SCF
Final energy = -228.9320588393 eV
(energy not corrected for finite basis set)
Writing analysis data to InAs.castep_bin
Writing model to InAs.check
Efield perturbation 1: X 2.74s
Parallel strategy changed for perturbation using 27 k-points
Data is distributed by G-vector(1-way) and k-point(9-way) and band(1-way)
+---------------- MEMORY AND SCRATCH DISK ESTIMATES PER PROCESS --------------+
| Memory Disk |
| Baseline code, static data and system overhead 384.0 MB 0.0 MB |
| BLAS internal memory storage 0.0 MB 0.0 MB |
| Model and support data 3.3 MB 0.0 MB |
| DFPT E-field response requirements 1.9 MB 0.0 MB |
| ----------------------------- |
| Approx. total storage required per process 389.2 MB 0.0 MB |
| |
| Requirements will fluctuate during execution and may exceed these estimates |
+-----------------------------------------------------------------------------+
Perturbation 1 (of 2): As 1 X at q=( 0.000, 0.000, 0.000): 5.47s
Parallel strategy changed for perturbation using 27 k-points
Data is distributed by G-vector(1-way) and k-point(9-way) and band(1-way)
+---------------- MEMORY AND SCRATCH DISK ESTIMATES PER PROCESS --------------+
| Memory Disk |
| Baseline code, static data and system overhead 384.0 MB 0.0 MB |
| BLAS internal memory storage 0.0 MB 0.0 MB |
| Model and support data 3.3 MB 0.0 MB |
| DFPT phonon calculation requirements 2.3 MB 0.0 MB |
| ----------------------------- |
| Approx. total storage required per process 389.6 MB 0.0 MB |
| |
| Requirements will fluctuate during execution and may exceed these estimates |
+-----------------------------------------------------------------------------+
Perturbation 2 (of 2): In 1 X at q=( 0.000, 0.000, 0.000): 8.41s
Phonon calculation: q-point 1 (of 10) (-0.400, 0.000,-0.400): 10.22s
-------------------------------------------------------------------------------
Perturbation 1 (of 4): As 1 X at q=(-0.400, 0.000,-0.400): 10.23s
Parallel strategy changed for perturbation using 125 k-points
Data is distributed by G-vector(1-way) and k-point(12-way) and band(1-way)
+---------------- MEMORY AND SCRATCH DISK ESTIMATES PER PROCESS --------------+
| Memory Disk |
| Baseline code, static data and system overhead 384.0 MB 0.0 MB |
| BLAS internal memory storage 0.0 MB 0.0 MB |
| Model and support data 3.3 MB 0.0 MB |
| DFPT phonon calculation requirements 5.6 MB 0.0 MB |
| ----------------------------- |
| Approx. total storage required per process 392.9 MB 0.0 MB |
| |
| Requirements will fluctuate during execution and may exceed these estimates |
+-----------------------------------------------------------------------------+
Perturbation 2 (of 4): In 1 X at q=(-0.400, 0.000,-0.400): 13.72s
Perturbation 3 (of 4): As 1 Y at q=(-0.400, 0.000,-0.400): 16.69s
Parallel strategy changed for perturbation using 45 k-points
Data is distributed by G-vector(1-way) and k-point(12-way) and band(1-way)
Perturbation 4 (of 4): In 1 Y at q=(-0.400, 0.000,-0.400): 19.11s
Phonon calculation: q-point 2 (of 10) (-0.400, 0.000, 0.000): 20.74s
-------------------------------------------------------------------------------
Perturbation 1 (of 2): As 1 X at q=(-0.400, 0.000, 0.000): 20.75s
Parallel strategy changed for perturbation using 75 k-points
Data is distributed by G-vector(1-way) and k-point(12-way) and band(1-way)
Perturbation 2 (of 2): In 1 X at q=(-0.400, 0.000, 0.000): 23.15s
Phonon calculation: q-point 3 (of 10) (-0.200,-0.400, 0.200): 25.60s
-------------------------------------------------------------------------------
Perturbation 1 (of 6): As 1 X at q=(-0.200,-0.400, 0.200): 25.61s
Parallel strategy changed for perturbation using 125 k-points
Data is distributed by G-vector(1-way) and k-point(12-way) and band(1-way)
Perturbation 2 (of 6): In 1 X at q=(-0.200,-0.400, 0.200): 29.12s
Perturbation 3 (of 6): As 1 Y at q=(-0.200,-0.400, 0.200): 32.17s
Perturbation 4 (of 6): In 1 Y at q=(-0.200,-0.400, 0.200): 35.42s
Perturbation 5 (of 6): As 1 Z at q=(-0.200,-0.400, 0.200): 38.22s
Perturbation 6 (of 6): In 1 Z at q=(-0.200,-0.400, 0.200): 41.17s
Phonon calculation: q-point 4 (of 10) (-0.200, 0.000,-0.200): 44.11s
-------------------------------------------------------------------------------
Perturbation 1 (of 4): As 1 X at q=(-0.200, 0.000,-0.200): 44.12s
Parallel strategy changed for perturbation using 125 k-points
Data is distributed by G-vector(1-way) and k-point(12-way) and band(1-way)
Perturbation 2 (of 4): In 1 X at q=(-0.200, 0.000,-0.200): 47.75s
Perturbation 3 (of 4): As 1 Y at q=(-0.200, 0.000,-0.200): 51.10s
Parallel strategy changed for perturbation using 45 k-points
Data is distributed by G-vector(1-way) and k-point(12-way) and band(1-way)
Perturbation 4 (of 4): In 1 Y at q=(-0.200, 0.000,-0.200): 53.52s
Phonon calculation: q-point 5 (of 10) (-0.200, 0.000, 0.200): 55.61s
-------------------------------------------------------------------------------
Perturbation 1 (of 4): As 1 X at q=(-0.200, 0.000, 0.200): 55.61s
Parallel strategy changed for perturbation using 125 k-points
Data is distributed by G-vector(1-way) and k-point(12-way) and band(1-way)
Perturbation 2 (of 4): In 1 X at q=(-0.200, 0.000, 0.200): 59.73s
Perturbation 3 (of 4): As 1 Y at q=(-0.200, 0.000, 0.200): 62.94s
Parallel strategy changed for perturbation using 75 k-points
Data is distributed by G-vector(1-way) and k-point(12-way) and band(1-way)
Perturbation 4 (of 4): In 1 Y at q=(-0.200, 0.000, 0.200): 65.85s
Writing analysis data to InAs.castep_bin
Writing model to InAs.check
Phonon calculation: q-point 6 (of 10) ( 0.000,-0.200, 0.400): 68.40s
-------------------------------------------------------------------------------
Perturbation 1 (of 4): As 1 X at q=( 0.000,-0.200, 0.400): 68.41s
Parallel strategy changed for perturbation using 125 k-points
Data is distributed by G-vector(1-way) and k-point(12-way) and band(1-way)
Perturbation 2 (of 4): In 1 X at q=( 0.000,-0.200, 0.400): 72.08s
Perturbation 3 (of 4): As 1 Z at q=( 0.000,-0.200, 0.400): 75.29s
Parallel strategy changed for perturbation using 75 k-points
Data is distributed by G-vector(1-way) and k-point(12-way) and band(1-way)
Perturbation 4 (of 4): In 1 Z at q=( 0.000,-0.200, 0.400): 78.16s
Phonon calculation: q-point 7 (of 10) ( 0.000, 0.000, 0.000): 80.36s
-------------------------------------------------------------------------------
Phonon calculation: q-point 8 (of 10) ( 0.000, 0.200, 0.000): 80.36s
-------------------------------------------------------------------------------
Perturbation 1 (of 2): As 1 X at q=( 0.000, 0.200, 0.000): 80.37s
Parallel strategy changed for perturbation using 75 k-points
Data is distributed by G-vector(1-way) and k-point(12-way) and band(1-way)
Perturbation 2 (of 2): In 1 X at q=( 0.000, 0.200, 0.000): 84.36s
Phonon calculation: q-point 9 (of 10) ( 0.400, 0.000,-0.400): 87.60s
-------------------------------------------------------------------------------
Perturbation 1 (of 4): As 1 X at q=( 0.400, 0.000,-0.400): 87.61s
Parallel strategy changed for perturbation using 125 k-points
Data is distributed by G-vector(1-way) and k-point(12-way) and band(1-way)
Perturbation 2 (of 4): In 1 X at q=( 0.400, 0.000,-0.400): 91.04s
Perturbation 3 (of 4): As 1 Y at q=( 0.400, 0.000,-0.400): 94.02s
Parallel strategy changed for perturbation using 75 k-points
Data is distributed by G-vector(1-way) and k-point(12-way) and band(1-way)
Perturbation 4 (of 4): In 1 Y at q=( 0.400, 0.000,-0.400): 96.63s
Phonon calculation: q-point 10 (of 10) ( 0.400, 0.000, 0.200): 98.57s
-------------------------------------------------------------------------------
Perturbation 1 (of 4): As 1 X at q=( 0.400, 0.000, 0.200): 98.58s
Parallel strategy changed for perturbation using 125 k-points
Data is distributed by G-vector(1-way) and k-point(12-way) and band(1-way)
Perturbation 2 (of 4): In 1 X at q=( 0.400, 0.000, 0.200): 101.93s
Perturbation 3 (of 4): As 1 Y at q=( 0.400, 0.000, 0.200): 104.86s
Parallel strategy changed for perturbation using 75 k-points
Data is distributed by G-vector(1-way) and k-point(12-way) and band(1-way)
Perturbation 4 (of 4): In 1 Y at q=( 0.400, 0.000, 0.200): 107.38s
Writing analysis data to InAs.castep_bin
Writing model to InAs.check
==============================================================================
+ Vibrational Frequencies +
+ ----------------------- +
+ +
+ Performing frequency calculation at 10 wavevectors (q-pts) +
+ ========================================================================== +
+ +
+ -------------------------------------------------------------------------- +
+ q-pt= 1 ( -0.400000 0.000000 -0.400000) 0.0480000000 +
+ -------------------------------------------------------------------------- +
+ Acoustic sum rule correction < 0.007201 cm-1 applied +
+ N Frequency irrep. +
+ (cm-1) +
+ +
+ 1 67.104257 a +
+ 2 67.104257 a +
+ 3 150.445377 b +
+ 4 202.840026 a +
+ 5 202.840026 a +
+ 6 205.951233 b +
+ .......................................................................... +
+ Character table from group theory analysis of eigenvectors +
+ Point Group = 30, Td +
+ .......................................................................... +
+ Rep Mul | E 2 m m +
+ | ---------------- +
+ a 2 | 2 -2 0 0 +
+ b 2 | 1 1 1 1 +
+ -------------------------------------------------------------------------- +
+ q-pt= 2 ( -0.400000 0.000000 0.000000) 0.0640000000 +
+ -------------------------------------------------------------------------- +
+ Acoustic sum rule correction < 0.009865 cm-1 applied +
+ N Frequency irrep. +
+ (cm-1) +
+ +
+ 1 51.260054 a +
+ 2 51.260054 a +
+ 3 142.524747 b +
+ 4 205.857406 b +
+ 5 206.239270 a +
+ 6 206.239270 a +
+ .......................................................................... +
+ Character table from group theory analysis of eigenvectors +
+ Point Group = 30, Td +
+ .......................................................................... +
+ Rep Mul | E m 3 +
+ | ------------ +
+ a 2 | 2 0 -1 +
+ b 2 | 1 1 1 +
+ -------------------------------------------------------------------------- +
+ q-pt= 3 ( -0.200000 -0.400000 0.200000) 0.1920000000 +
+ -------------------------------------------------------------------------- +
+ Acoustic sum rule correction < 0.004780 cm-1 applied +
+ N Frequency irrep. +
+ (cm-1) +
+ +
+ 1 74.759012 a +
+ 2 86.779328 a +
+ 3 139.767748 a +
+ 4 185.257928 a +
+ 5 203.149274 a +
+ 6 215.815216 a +
+ .......................................................................... +
+ Character table from group theory analysis of eigenvectors +
+ Point Group = 30, Td +
+ .......................................................................... +
+ Rep Mul | E +
+ | ---- +
+ a 6 | 1 +
+ -------------------------------------------------------------------------- +
+ q-pt= 4 ( -0.200000 0.000000 -0.200000) 0.0480000000 +
+ -------------------------------------------------------------------------- +
+ Acoustic sum rule correction < 0.010016 cm-1 applied +
+ N Frequency irrep. +
+ (cm-1) +
+ +
+ 1 49.658361 a +
+ 2 49.658361 a +
+ 3 81.640440 b +
+ 4 206.050634 a +
+ 5 206.050634 a +
+ 6 230.215779 b +
+ .......................................................................... +
+ Character table from group theory analysis of eigenvectors +
+ Point Group = 30, Td +
+ .......................................................................... +
+ Rep Mul | E 2 m m +
+ | ---------------- +
+ a 2 | 2 -2 0 0 +
+ b 2 | 1 1 1 1 +
+ -------------------------------------------------------------------------- +
+ q-pt= 5 ( -0.200000 0.000000 0.200000) 0.0960000000 +
+ -------------------------------------------------------------------------- +
+ Acoustic sum rule correction < 0.009590 cm-1 applied +
+ N Frequency irrep. +
+ (cm-1) +
+ +
+ 1 52.675552 a +
+ 2 71.016986 b +
+ 3 107.058302 b +
+ 4 201.684230 b +
+ 5 205.224200 a +
+ 6 221.489303 b +
+ .......................................................................... +
+ Character table from group theory analysis of eigenvectors +
+ Point Group = 30, Td +
+ .......................................................................... +
+ Rep Mul | E m +
+ | -------- +
+ a 2 | 1 -1 +
+ b 4 | 1 1 +
+ -------------------------------------------------------------------------- +
+ q-pt= 6 ( 0.000000 -0.200000 0.400000) 0.1920000000 +
+ -------------------------------------------------------------------------- +
+ Acoustic sum rule correction < 0.007956 cm-1 applied +
+ N Frequency irrep. +
+ (cm-1) +
+ +
+ 1 62.420350 a +
+ 2 80.785112 b +
+ 3 140.322448 b +
+ 4 189.416293 b +
+ 5 203.487750 a +
+ 6 216.074726 b +
+ .......................................................................... +
+ Character table from group theory analysis of eigenvectors +
+ Point Group = 30, Td +
+ .......................................................................... +
+ Rep Mul | E m +
+ | -------- +
+ a 2 | 1 -1 +
+ b 4 | 1 1 +
+ -------------------------------------------------------------------------- +
+ q-pt= 7 ( 0.000000 0.000000 0.000000) 0.0080000000 +
+ q->0 along ( 0.000000 0.200000 -0.400000) +
+ -------------------------------------------------------------------------- +
+ Acoustic sum rule correction < 1.000659 cm-1 applied +
+ N Frequency irrep. ir intensity active raman active +
+ (cm-1) ((D/A)**2/amu) +
+ +
+ 1 -0.014519 a 0.0000000 N N +
+ 2 -0.014519 a 0.0000000 N N +
+ 3 -0.014519 b 0.0000000 N N +
+ 4 210.856222 a 3.1422616 Y Y +
+ 5 210.856222 a 3.1422616 Y Y +
+ 6 214.832192 b 3.1422616 Y Y +
+ .......................................................................... +
+ Character table from group theory analysis of eigenvectors +
+ Point Group = 30, Td +
+ (Due to LO/TO splitting this character table may not contain some symmetry +
+ operations of the full crystallographic point group. Additional +
+ representations may be also be present corresponding to split LO modes. +
+ A conventional analysis can be generated by specifying an additional null +
+ (all zero) field direction or one along any unique crystallographic axis +
+ in %BLOCK PHONON_GAMMA_DIRECTIONS in <seedname>.cell.) +
+ .......................................................................... +
+ Rep Mul | E m_h +
+ | -------- +
+ a E 2 | 2 0 +
+ b A' 2 | 1 1 +
+ -------------------------------------------------------------------------- +
+ q-pt= 7 ( 0.000000 0.000000 0.000000) 0.0080000000 +
+ q->0 along ( 0.000000 0.200000 0.000000) +
+ -------------------------------------------------------------------------- +
+ Acoustic sum rule correction < 1.000659 cm-1 applied +
+ N Frequency irrep. ir intensity active raman active +
+ (cm-1) ((D/A)**2/amu) +
+ +
+ 1 -0.014519 a 0.0000000 N N +
+ 2 -0.014519 a 0.0000000 N N +
+ 3 -0.014519 b 0.0000000 N N +
+ 4 210.856222 a 3.1422616 Y Y +
+ 5 210.856222 a 3.1422616 Y Y +
+ 6 214.832192 b 3.1422616 Y Y +
+ .......................................................................... +
+ Character table from group theory analysis of eigenvectors +
+ Point Group = 30, Td +
+ (Due to LO/TO splitting this character table may not contain some symmetry +
+ operations of the full crystallographic point group. Additional +
+ representations may be also be present corresponding to split LO modes. +
+ A conventional analysis can be generated by specifying an additional null +
+ (all zero) field direction or one along any unique crystallographic axis +
+ in %BLOCK PHONON_GAMMA_DIRECTIONS in <seedname>.cell.) +
+ .......................................................................... +
+ Rep Mul | E m_v 3 +
+ | ------------ +
+ a E 2 | 2 0 -1 +
+ b A1 2 | 1 1 1 +
+ -------------------------------------------------------------------------- +
+ q-pt= 8 ( 0.000000 0.200000 0.000000) 0.0640000000 +
+ -------------------------------------------------------------------------- +
+ Acoustic sum rule correction < 0.013925 cm-1 applied +
+ N Frequency irrep. +
+ (cm-1) +
+ +
+ 1 36.565564 a +
+ 2 36.565564 a +
+ 3 80.510221 b +
+ 4 208.245429 a +
+ 5 208.245429 a +
+ 6 228.711065 b +
+ .......................................................................... +
+ Character table from group theory analysis of eigenvectors +
+ Point Group = 30, Td +
+ .......................................................................... +
+ Rep Mul | E m 3 +
+ | ------------ +
+ a 2 | 2 0 -1 +
+ b 2 | 1 1 1 +
+ -------------------------------------------------------------------------- +
+ q-pt= 9 ( 0.400000 0.000000 -0.400000) 0.0960000000 +
+ -------------------------------------------------------------------------- +
+ Acoustic sum rule correction < 0.007107 cm-1 applied +
+ N Frequency irrep. +
+ (cm-1) +
+ +
+ 1 68.277020 a +
+ 2 84.542171 b +
+ 3 156.284473 b +
+ 4 183.967229 b +
+ 5 202.281779 a +
+ 6 212.549768 b +
+ .......................................................................... +
+ Character table from group theory analysis of eigenvectors +
+ Point Group = 30, Td +
+ .......................................................................... +
+ Rep Mul | E m +
+ | -------- +
+ a 2 | 1 -1 +
+ b 4 | 1 1 +
+ -------------------------------------------------------------------------- +
+ q-pt= 10 ( 0.400000 0.000000 0.200000) 0.1920000000 +
+ -------------------------------------------------------------------------- +
+ Acoustic sum rule correction < 0.008158 cm-1 applied +
+ N Frequency irrep. +
+ (cm-1) +
+ +
+ 1 60.351699 a +
+ 2 72.318752 b +
+ 3 122.768422 b +
+ 4 200.476930 b +
+ 5 204.053638 a +
+ 6 217.391566 b +
+ .......................................................................... +
+ Character table from group theory analysis of eigenvectors +
+ Point Group = 30, Td +
+ .......................................................................... +
+ Rep Mul | E m +
+ | -------- +
+ a 2 | 1 -1 +
+ b 4 | 1 1 +
==============================================================================
===============================================================================
Optical Permittivity (f->infinity) DC Permittivity (f=0)
---------------------------------- ---------------------
71.24252 0.00000 0.00000 73.95459 0.00000 0.00000
0.00000 71.24252 0.00000 0.00000 73.95459 0.00000
0.00000 0.00000 71.24252 0.00000 0.00000 73.95459
===============================================================================
===============================================================================
Polarisabilities (A**3)
Optical (f->infinity) Static (f=0)
--------------------- -------------
310.68340 0.00000 0.00000 322.67892 0.00000 0.00000
0.00000 310.68340 0.00000 0.00000 322.67892 0.00000
0.00000 0.00000 310.68340 0.00000 0.00000 322.67892
===============================================================================
===================================================
Born Effective Charges
----------------------
As 1 -2.48496 0.00000 0.00000
0.00000 -2.48496 0.00000
0.00000 0.00000 -2.48496
In 1 2.48496 0.00000 0.00000
0.00000 2.48496 0.00000
0.00000 0.00000 2.48496
===================================================
***************** Symmetrised Forces *****************
* *
* Cartesian components (eV/A) *
* -------------------------------------------------- *
* x y z *
* *
* As 1 0.00000 0.00000 0.00000 *
* In 1 0.00000 0.00000 0.00000 *
* *
******************************************************
Pseudo atomic calculation performed for As 4s2 4p3
Converged in 25 iterations to a total energy of -167.6844 eV
Pseudo atomic calculation performed for In 5s2 5p1
Converged in 24 iterations to a total energy of -51.1641 eV
Charge spilling parameter for spin component 1 = 0.24%
Atomic Populations (Mulliken)
-----------------------------
Species Ion s p d f Total Charge (e)
==============================================================
As 1 1.33 3.82 0.00 0.00 5.15 -0.15
In 1 1.24 1.60 0.00 0.00 2.85 0.15
==============================================================
Bond Population Length (A)
============================================================
As 1 -- In 1 2.33 2.62319
============================================================
Writing analysis data to InAs.castep_bin
Writing model to InAs.check
A BibTeX formatted list of references used in this run has been written to
InAs.bib
Initialisation time = 0.66 s
Calculation time = 109.37 s
Finalisation time = 0.04 s
Total time = 110.07 s
Peak Memory Use = 407960 kB
Overall parallel efficiency rating: Satisfactory (62%)
Data was distributed by:-
G-vector (6-way); efficiency rating: Excellent (97%)
k-point (2-way); efficiency rating: Satisfactory (64%)
Parallel notes:
1) Calculation only took 110.0 s, so efficiency estimates may be inaccurate.
+-------------------------------------------------+
| |
| 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 16.11|
| 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 |
| |
| Copyright (c) 2000 - 2015 |
| |
| 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_ifort14 on Wed, 16 Mar 2016 15:52:45 +0000
from code version
203e84763863+ Castep161_branch Fri, 04 Mar 2016 19:21:07 +0000
Compiler: Intel Fortran 14.0.2.144; Optimisation: fast
MATHLIBS: Intel MKL(11.3.2) (LAPACK version 3.5.0)
FFT Lib : fftw3 version fftw-3.3.3-sse2-avx
Fundamental constants values: CODATA 2010
Run started: Tue, 29 Mar 2016 14:52:02 +0100
+-------------------------------------------------+
| |
| D D D D F F F F F P P P P T T T T T |
| D D F P P T |
| D D F F F F P P P P T |
| D D F P T |
| D D D D F P T |
| |
+-------------------------------------------------+
| |
| Welcome to Castep Linear Response (DFPT) |
| |
| Copyright (c) 2006 - 2015 |
| |
| Please cite the following publications in all |
| work arising from your use of CASTEP LR. |
| |
| K. Refson, S. J. Clark and P. R. Tulip |
| Variational density functional perturbation |
| theory for dielectrics and lattice dynamics |
| Phys. Rev. B 73(15), 155114 (2006) |
+-------------------------------------------------+
Reading continuation data from model file InAs.check
Pseudo atomic calculation performed for As 4s2 4p3
Converged in 25 iterations to a total energy of -167.6844 eV
Pseudo atomic calculation performed for In 5s2 5p1
Converged in 24 iterations to a total energy of -51.1641 eV
Initialising basis set for model.
Reinitialising basis set for current geometry.
Continuing from previous run with ground state wavefunction.
Continuing from previous run with ground state density.
Info: PHONON_METHOD modified from LINEARRESPONSE to DFPT
Calculation parallelised over 12 processes.
Data is distributed by G-vector(6-way) and k-point(2-way)
************************************ Title ************************************
***************************** General Parameters ******************************
output verbosity : normal (1)
continuing from : InAs.check
write checkpoint data to : InAs.check
type of calculation : Phonon followed by E-field
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 final potential to formatted file : off
write final density to formatted file : off
write BibTeX reference list : on
write OTFG pseudopotential files : on
checkpoint writing : both castep_bin and check files
random number generator seed : 144902440
*********************** Exchange-Correlation Parameters ***********************
using functional : Local Density Approximation
DFT+D: Semi-empirical dispersion correction : off
************************* Pseudopotential Parameters **************************
pseudopotential representation : reciprocal space
<beta|phi> representation : reciprocal space
spin-orbit coupling : off
**************************** Basis Set Parameters *****************************
basis set accuracy : FINE
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 : 4
********************* Electronic Minimization Parameters **********************
Method: Treating system as non-metallic,
and number of SD steps : 1
and number of CG steps : 4
total energy / atom convergence tol. : 0.2219E-09 eV
max force / atom convergence tol. : ignored
periodic dipole correction : NONE
*********************** Population Analysis Parameters ************************
Population analysis with cutoff : 3.000 A
****************************** Phonon Parameters ******************************
phonon calculation method : linear response
phonon convergence tolerance : 0.1000E-04 eV/A**2
preconditioning scheme : TPA
fine phonon calculation method : none
acoustic phonon sum rule : correct D(q) in recip-space
Born effective charges : calculated
Born charge sum rule : explicitly enforced
Raman intensities : not calculated
phonon extra output : real-space force constants
phonon k-points : use reduced set
phonon DOS : not calculated
no timed backups
***************************** E-Field Parameters ******************************
E-field convergence tolerance : 0.1000E-04 A**3
band convergence tolerance : 0.1000E-08 eV
*******************************************************************************
-------------------------------
Unit Cell
-------------------------------
Real Lattice(A) Reciprocal Lattice(1/A)
3.0290000 3.0290000 0.0000000 1.0371716 1.0371716 -1.0371716
3.0290000 0.0000000 3.0290000 1.0371716 -1.0371716 1.0371716
0.0000000 3.0290000 3.0290000 -1.0371716 1.0371716 1.0371716
Lattice parameters(A) Cell Angles
a = 4.283653 alpha = 60.000000
b = 4.283653 beta = 60.000000
c = 4.283653 gamma = 60.000000
Current cell volume = 55.581187 A**3
-------------------------------
Cell Contents
-------------------------------
Total number of ions in cell = 2
Total number of species in cell = 2
Max number of any one species = 1
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
x Element Atom Fractional coordinates of atoms x
x Number u v w x
x----------------------------------------------------------x
x As 1 0.250000 0.250000 0.250000 x
x In 1 0.000000 0.000000 0.000000 x
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
No user defined ionic velocities