diff --git a/dmrdjenovich/.DS_Store b/dmrdjenovich/.DS_Store new file mode 100644 index 00000000..5633ee92 Binary files /dev/null and b/dmrdjenovich/.DS_Store differ diff --git a/dmrdjenovich/Convergence.py b/dmrdjenovich/Convergence.py new file mode 100644 index 00000000..94c2f11f --- /dev/null +++ b/dmrdjenovich/Convergence.py @@ -0,0 +1,126 @@ +from computing.executable import Executable +from crystal import reciprocal +from crystal.voronoi import Voronoi +from simulation.qe_spec import QESpec +from simulation.qe_run import QERun +from simulation.qe_process import QEProcess +from simulation.simulation import Simulation + +import math +import os +import numpy as np + +class Convergence(Executable): + """ + Class responsible for running a series of + Simulations to do a convergence test for + a given material system. + """ + + def __init__(self, dir, encut, thresh, rsx, input_name="input.txt", meta=None, obtusify=True, homogeneous_k=False): + """ + Sets up a convergence test in the specified + directory, using the provided QESpec, and + a metadata string for logging purposes. + """ + self.dir = dir + self.input_name = input_name + self.spec = QESpec.parse_file(os.path.join(dir, input_name)) + self.spec.set_encut(encut) + self.thresh = thresh + if obtusify: + Convergence._set_obtuse_reciprocal_lattice(self.spec) + lattice = self.spec.get_lattice() + r_lattice = np.transpose(reciprocal.get_reciprocal(lattice)) + r_lengths = r_lattice[0]*r_lattice[0] + for i in range(1, len(r_lattice)): + r_lengths += r_lattice[i]*r_lattice[i] + self.r_lengths = list(r_lengths) + for i in range(0, len(self.r_lengths)): + self.r_lengths[i] = self.r_lengths[i]**0.5 + self.meta = meta + self.homogeneous_k = homogeneous_k + self.rsx = rsx + self.k = self.spec.get_k_points() + self.ks = [] + self.values = [] + + @staticmethod + def _set_obtuse_reciprocal_lattice(spec): + if spec.get_lattice_type() != 0: + return + try: + start = spec.get_lattice() + reci = reciprocal.get_reciprocal(start) + reci_obtuse = Voronoi.obtuse_basis(reci) + real_reci_obtuse = reciprocal.get_reciprocal(reci_obtuse) + unimodular = np.matmul(np.linalg.inv(start), real_reci_obtuse) + b_start = spec.get_positions() + b_end = list(np.matmul(np.linalg.inv(unimodular), b_start[1])) + spec.set_lattice(real_reci_obtuse) + spec.set_positions(b_start[0], b_end) + except Exception, e: + return + + def get_results(self, analysis): + """ + Extract the value used to test convergence using the + provided QEAnalysis object. + """ + pass + + def get_resources(self): + return self.rsx + + def run(self, envr): + sim_start = self.next_executable() + if not sim_start.run(envr): + print("Error encountered in starting simulation.") + return False + self.next_k() + sim_next = self.next_executable() + if not sim_next.run(envr): + print("Error encountered in simulation.") + return False + while abs(self.values[len(self.values) - 1] - + self.values[len(self.values) - 2]) > self.thresh: + self.next_k() + sim_next = self.next_executable() + if not sim_next.run(envr): + print("Error encountered in simulation.") + return False + return True + + def next_executable(self): + self.spec.set_k_points(self.k) + run = Convergence.CustomRun(self.dir, self.rsx, self.input_name) + process = Convergence.CustomProcess(self.dir, self.spec, self) + sim = Simulation.construct_override(self.dir, self.spec, self.rsx, None, run, process) + return sim + + def next_k(self): + last_k = self.k + if self.homogeneous_k: + self.k = list(last_k) + self.k[0] += 1 + self.k[1] += 1 + self.k[2] += 1 + else: + lin_density = [last_k[i]/self.r_lengths[i] for i in range(0, len(self.r_lengths))] + choice = lin_density.index(min(lin_density)) + self.k = [x for x in last_k] + self.k[choice] += 1 + + class CustomRun(QERun): + def __init__(self, dir, spec, input_file): + super(Convergence.CustomRun, self).__init__(dir, spec, input_file=input_file) + + class CustomProcess(QEProcess): + def __init__(self, dir, spec, parent): + super(Convergence.CustomProcess, self).__init__(dir, spec) + self.parent = parent + def get_results(self, analysis): + outcome = self.parent.get_results(analysis) + self.parent.ks.append(self.parent.k) + self.parent.values.append(outcome) + return outcome diff --git a/dmrdjenovich/README.md b/dmrdjenovich/README.md new file mode 100644 index 00000000..cbd01009 --- /dev/null +++ b/dmrdjenovich/README.md @@ -0,0 +1,37 @@ +# K-point convergence tracker (Materials) + +> Ideal candidate: scientists skilled in Density Functional Theory and proficient in python. + +# Overview + +The aim of this task is to create a python package that implements automatic convergence tracking mechanism for a materials simulations engine. The convergence is tracked with respect to the k-point sampling inside a reciprocal cell of a crystalline compound. + +# Requirements + +1. automatically find the dimensions of a k-point mesh that satisfy a certain criteria for total energy (eg. total energy is converged within dE = 0.01meV) +1. the code shall be written in a way that can facilitate easy addition of convergence wrt other characteristics extracted from simulations (forces, pressures, phonon frequencies etc) +1. the code shall support VASP or Quantum ESPRESSO + +# Expectations + +- correctly find k-point mesh that satisfies total energy convergence parameters for a set of 10 materials, starting from Si2, as simplest, to a 10-20-atom supercell of your choice +- modular and object-oriented implementation +- commit early and often - at least once per 24 hours + +# Timeline + +We leave exact timing to the candidate. Must fit Within 5 days total. + +# User story + +As a user of this software I can start it passing: + +- path to input data (eg. pw.in / POSCAR, INCAR, KPOINTS) and +- kinetic energy cutoff + +as parameters and get the k-point dimensions (eg. 5 5 5). + +# Notes + +- create an account at exabyte.io and use it for the calculation purposes +- suggested modeling engine: Quantum ESPRESSO diff --git a/dmrdjenovich/__init__.py b/dmrdjenovich/__init__.py new file mode 100644 index 00000000..e69de29b diff --git a/dmrdjenovich/computing/Executable.py b/dmrdjenovich/computing/Executable.py new file mode 100644 index 00000000..67480560 --- /dev/null +++ b/dmrdjenovich/computing/Executable.py @@ -0,0 +1,23 @@ + +class Executable(object): + """ + Class representing a chunk of computational work. + + Has time and node / cpu requirements, specified + by a Resources object. + """ + + def get_resources(self): + """ + Returns the required resources for this + computational task. + """ + pass + + def run(self, envr): + """ + Given a Resource object representing the + available computational resources, runs + this computational task. + """ + pass diff --git a/dmrdjenovich/computing/Resources.py b/dmrdjenovich/computing/Resources.py new file mode 100644 index 00000000..750062bf --- /dev/null +++ b/dmrdjenovich/computing/Resources.py @@ -0,0 +1,16 @@ + +class Resources(object): + """ + Class representing a measure of computational + work: has time and node / cpu requirements. + """ + + def __init__(self, nodes, time): + self.nodes = nodes + self.time = time + + def get_nodes(self): + return self.nodes + + def get_time(self): + return self.time diff --git a/dmrdjenovich/computing/__init__.py b/dmrdjenovich/computing/__init__.py new file mode 100644 index 00000000..e69de29b diff --git a/dmrdjenovich/computing/__init__.pyc b/dmrdjenovich/computing/__init__.pyc new file mode 100644 index 00000000..b46daf89 Binary files /dev/null and b/dmrdjenovich/computing/__init__.pyc differ diff --git a/dmrdjenovich/computing/b_executable.pyc b/dmrdjenovich/computing/b_executable.pyc new file mode 100644 index 00000000..26a30c44 Binary files /dev/null and b/dmrdjenovich/computing/b_executable.pyc differ diff --git a/dmrdjenovich/computing/b_executable_p2.py b/dmrdjenovich/computing/b_executable_p2.py new file mode 100644 index 00000000..8b4609c7 --- /dev/null +++ b/dmrdjenovich/computing/b_executable_p2.py @@ -0,0 +1,94 @@ +from executable import Executable + +import os +import subprocess + +class BExecutableP2(Executable): + """ + Class automatically handling the details of scheduling a + SHELL task using python 2. + """ + + def get_shell_string(self): + """ + Returns the command that will be interpreted by the SHELL. + """ + pass + + def get_shell_name(self): + """ + Returns the name of the SHELL that will be invoked to run + the command. + """ + pass + + def get_std_out(self): + """ + Returns the absolute canonical filepath for the redirected + standard out stream. If null, no redirect will occur. + """ + pass + + def get_std_err(self): + """ + Returns the absolute canonical filepath for the redirected + standard error stream. If null, no redirect will occur. + """ + pass + + def get_working_dir(self): + """ + Returns the absolute canonical filepath for the working + directory in which the command will be run. + """ + pass + + def receive_environment(self, envr): + """ + Given the current execution envrionment resources, + sets up the executable to run appropriately. + """ + pass + + def run(self, envr): + """ + Runs the specified shell string computational task. + """ + cmd = self.get_shell_string() + wd_str = self.get_working_dir() + if not os.path.isdir(wd_str): + raise RuntimeException("Unable to locate working directory.") + std_out = None + std_err = None + + try: + std_out_call = self.get_std_out() + if not std_out_call is None: + std_out = open(std_out_call, "w") + std_err_call = self.get_std_err() + if not std_err_call is None: + std_err = open(std_err_call, "w") + result = subprocess.call([self.get_shell_name(), "-c", cmd], + stdout=std_out, stderr=std_err, + cwd=wd_str) + return result == 0 + + except IOError as e: + print(e) + return False + + finally: + if not std_out is None: + try: + std_out.close() + except IOError as e2: + pass + if not std_err is None: + try: + std_err.close() + except IOError as e2: + pass + + + + diff --git a/dmrdjenovich/computing/b_executable_p2.pyc b/dmrdjenovich/computing/b_executable_p2.pyc new file mode 100644 index 00000000..69043288 Binary files /dev/null and b/dmrdjenovich/computing/b_executable_p2.pyc differ diff --git a/dmrdjenovich/computing/b_executable_p3.py b/dmrdjenovich/computing/b_executable_p3.py new file mode 100644 index 00000000..da89c6d8 --- /dev/null +++ b/dmrdjenovich/computing/b_executable_p3.py @@ -0,0 +1,94 @@ +from executable import Executable + +import os +import subprocess + +class BExecutableP3(Executable): + """ + Class automatically handling the details of scheduling a + SHELL task using python 3. + """ + + def get_shell_string(self): + """ + Returns the command that will be interpreted by the SHELL. + """ + pass + + def get_shell_name(self): + """ + Returns the name of the SHELL that will be invoked to run + the command. + """ + pass + + def get_std_out(self): + """ + Returns the absolute canonical filepath for the redirected + standard out stream. If null, no redirect will occur. + """ + pass + + def get_std_err(self): + """ + Returns the absolute canonical filepath for the redirected + standard error stream. If null, no redirect will occur. + """ + pass + + def get_working_dir(self): + """ + Returns the absolute canonical filepath for the working + directory in which the command will be run. + """ + pass + + def receive_environment(self, envr): + """ + Given the current execution envrionment resources, + sets up the executable to run appropriately. + """ + pass + + def run(self, envr): + """ + Runs the specified shell string computational task. + """ + cmd = self.get_shell_string() + wd_str = self.get_working_dir() + if not os.path.isdir(wd_str): + raise RuntimeException("Unable to locate working directory.") + std_out = None + std_err = None + + try: + std_out_call = self.get_std_out() + if not std_out_call is None: + std_out = open(std_out_call, "w") + std_err_call = self.get_std_err() + if not std_err_call is None: + std_err = open(std_err_call, "w") + result = subprocess.run([self.get_shell_name(), "-c", cmd], + stdout=std_out, stderr=std_err, + cwd=wd_str) + return True + + except IOError as e: + print(e) + return False + + finally: + if not std_out is None: + try: + std_out.close() + except IOError as e2: + pass + if not std_err is None: + try: + std_err.close() + except IOError as e2: + pass + + + + diff --git a/dmrdjenovich/computing/executable.pyc b/dmrdjenovich/computing/executable.pyc new file mode 100644 index 00000000..1adbfec1 Binary files /dev/null and b/dmrdjenovich/computing/executable.pyc differ diff --git a/dmrdjenovich/computing/resources.pyc b/dmrdjenovich/computing/resources.pyc new file mode 100644 index 00000000..464d93e6 Binary files /dev/null and b/dmrdjenovich/computing/resources.pyc differ diff --git a/dmrdjenovich/convergence.pyc b/dmrdjenovich/convergence.pyc new file mode 100644 index 00000000..3810bf08 Binary files /dev/null and b/dmrdjenovich/convergence.pyc differ diff --git a/dmrdjenovich/crystal/__init__.py b/dmrdjenovich/crystal/__init__.py new file mode 100644 index 00000000..e69de29b diff --git a/dmrdjenovich/crystal/__init__.pyc b/dmrdjenovich/crystal/__init__.pyc new file mode 100644 index 00000000..5f72c447 Binary files /dev/null and b/dmrdjenovich/crystal/__init__.pyc differ diff --git a/dmrdjenovich/crystal/reciprocal.py b/dmrdjenovich/crystal/reciprocal.py new file mode 100644 index 00000000..68735fa8 --- /dev/null +++ b/dmrdjenovich/crystal/reciprocal.py @@ -0,0 +1,14 @@ +import numpy as np + +def get_reciprocal(lattice): + """ + Given an input lattice as a matrix with column vectors + corresponding to lattice generators, returns its + corresponding reciprocal lattice generators as column + vectors in another matrix. + """ + raw = np.linalg.inv(np.transpose(lattice))*2*np.pi + out = list(raw) + for i in range(0, len(out)): + out[i] = list(out[i]) + return out diff --git a/dmrdjenovich/crystal/reciprocal.pyc b/dmrdjenovich/crystal/reciprocal.pyc new file mode 100644 index 00000000..bcb06d18 Binary files /dev/null and b/dmrdjenovich/crystal/reciprocal.pyc differ diff --git a/dmrdjenovich/crystal/voronoi.py b/dmrdjenovich/crystal/voronoi.py new file mode 100644 index 00000000..62dea0e9 --- /dev/null +++ b/dmrdjenovich/crystal/voronoi.py @@ -0,0 +1,124 @@ +import sys +import numpy as np + +class Voronoi(object): + """ + Class to enable the construction of an obtuse superbasis + and a wigner seitz cell for any given 3D lattice. + """ + + _tol = 1E-7 + + @staticmethod + def get_voronoi(lattice): + """ + Given a lattice defined by 3 generating vectors, + returns the 7 distinct non-zero voronoi vectors + in the L/2L equivalence class. + The 7 vectors returned and their inverses are + guaranteed to be sufficient to define a wigner + seitz cell for the lattice. + + Generating vectors are column vectors of the given + argument. + + Returns the 7 vectors as column vectors. + """ + lattice = np.transpose(lattice) + if lattice is None or isinstance(lattice, list) or len(lattice) != 3: + raise ValueError("Expecting a 3-vector basis") + oSBasis = np.transpose(Voronoi.obtuse_superbasis(lattice)) + to_return = [oSBasis[0], oSBasis[1], oSBasis[2], oSBasis[3], + [oSBasis[0][i] + oSBasis[1][i] for i in range(0, 3)], + [oSBasis[0][i] + oSBasis[2][i] for i in range(0, 3)], + [oSBasis[0][i] + oSBasis[3][i] for i in range(0, 3)]] + return np.transpose(to_return) + + @staticmethod + def obtuse_basis(lattice): + """ + Given a lattice defined by 3 generating vectors, + returns an obtuse basis for the lattice given by + its three shortest vectors. + + Generating vectors are column vectors of the given + argument. + + Returns the 3 vectors as column vectors. + """ + to_return = [None]*3 + pool = np.transpose(Voronoi.obtuse_superbasis(lattice)) + max = -1 + max_val = 0 + for i in range(0, len(pool)): + val = sum(pool[i][x]**2 for x in range(0, len(pool[i]))) + if val > max_val: + max = i + max_val = val + j = 0 + for i in range(0, len(pool)): + if i == max: + continue + to_return[j] = pool[i] + j += 1 + return np.transpose(to_return) + + @staticmethod + def obtuse_superbasis(lattice): + """ + Given a lattice defined by 3 generating vectors, + returns an obtuse superbasis for the lattice. + + Generating vectors are column vectors of the given + argument. + + Returns the 4 vectors as colunmn vectors. + """ + if len(lattice) != 3: + raise Exception("Voronoi reduction only implemented for 3D lattices") + lattice = np.transpose(lattice) + temp = [None]*(len(lattice)+1) + sum = [0]*3 + for i in range(0, len(lattice)): + temp[i+1] = lattice[i] + for j in range(0, 3): + sum[j] -= lattice[i][j] + is_obtuse = False + while not is_obtuse: + is_obtuse = True + for i in range(0, len(temp)): + if not is_obtuse: + break + for j in range(i + 1, len(temp)): + if not is_obtuse: + break + test = sum((temp[i][k]*temp[j][k] for k in range(0, 3))) + if Voronoi.double_equal(test, 0, Voronoi._tol): + continue + if test > 0: + is_obtuse = False + cache = temp[0] + temp[0] = temp[i] + temp[i] = cache + cache = temp[2] + temp[2] = temp[j] + temp[j] = cache + temp[1] = [temp[1][k] + temp[0][k] for k in range(0, 3)] + temp[3] = [temp[3][k] + temp[0][k] for k in range(0, 3)] + temp[0] = [-temp[0][k] for k in range(0, 3)] + return np.transpose(temp) + + @staticmethod + def double_equal(d1, d2): + """ + Custom double equals method based on a tolerance + specified in the class. + """ + if d1 == 0 or d2 == 0: + return abs(d1) < Voronoi._tol and abs(d2) < Voronoi._tol + if abs(d2) < 1.0 and abs(d1) > abs(d2)*sys.float_info.max: + return False + if abs(d2) > 1.0 and abs(d1) < abs(d2)*sys.float_info.min: + return False + return ((1 - Voronoi._tol) < (d1 / d2)) and ((d1 / d2) < (1 + Voronoi._tol)) + diff --git a/dmrdjenovich/crystal/voronoi.pyc b/dmrdjenovich/crystal/voronoi.pyc new file mode 100644 index 00000000..5ef8fd30 Binary files /dev/null and b/dmrdjenovich/crystal/voronoi.pyc differ diff --git a/dmrdjenovich/energy_convergence.py b/dmrdjenovich/energy_convergence.py new file mode 100644 index 00000000..7982c748 --- /dev/null +++ b/dmrdjenovich/energy_convergence.py @@ -0,0 +1,33 @@ +from computing.resources import Resources +from convergence import Convergence +import sys + +def converge_energy(dir, encut, thresh): + conv = EnergyConvergence(dir, encut, thresh, Resources(1, -1), homogeneous_k=True) + if not conv.run(Resources(1, -1)): + print("Failed") + return conv.ks[len(conv.ks) - 1] + +class EnergyConvergence(Convergence): + """ + Class responsible for running a series of + Simulations to do an energy convergence test + for a given material system. + """ + + def __init__(self, dir, encut, thresh, rsx, input_name="input.txt", meta=None, obtusify=True, homogeneous_k=False): + """ + Sets up a convergence test in the specified + directory, using the provided QESpec, and + a metadata string for logging purposes. + """ + super(EnergyConvergence, self).__init__(dir, encut, thresh, rsx, input_name=input_name, meta=meta, obtusify=obtusify, homogeneous_k=homogeneous_k) + + def get_results(self, analysis): + energies = analysis.get_energy() + return energies[len(energies) - 1] + +def cmd_line(): + print(converge_energy(sys.argv[1], float(sys.argv[2]), float(sys.argv[3]))) + +cmd_line() diff --git a/dmrdjenovich/energy_convergence.pyc b/dmrdjenovich/energy_convergence.pyc new file mode 100644 index 00000000..c3566970 Binary files /dev/null and b/dmrdjenovich/energy_convergence.pyc differ diff --git a/dmrdjenovich/example-1/.DS_Store b/dmrdjenovich/example-1/.DS_Store new file mode 100644 index 00000000..96f6387f Binary files /dev/null and b/dmrdjenovich/example-1/.DS_Store differ diff --git a/dmrdjenovich/example-1/static-beta-tin/.DS_Store b/dmrdjenovich/example-1/static-beta-tin/.DS_Store new file mode 100644 index 00000000..03d89cc1 Binary files /dev/null and b/dmrdjenovich/example-1/static-beta-tin/.DS_Store differ diff --git a/dmrdjenovich/example-1/static-beta-tin/Si.pbe-rrkj.UPF.txt b/dmrdjenovich/example-1/static-beta-tin/Si.pbe-rrkj.UPF.txt new file mode 100644 index 00000000..f2abcf75 --- /dev/null +++ b/dmrdjenovich/example-1/static-beta-tin/Si.pbe-rrkj.UPF.txt @@ -0,0 +1,2041 @@ + + +Generated by new atomic code, or converted to UPF format +Author: +Generation date: +Pseudopotential type: NC +Element: Si +Functional: SLA PW PBE PBE +Suggested minimum cutoff for wavefunctions: 0. Ry +Suggested minimum cutoff for charge density: 0. Ry +The Pseudo was generated with a Non-Relativistic Calculation +L component and cutoff radius for Local Potential: 0 0.0000 +Valence configuration: +nl pn l occ Rcut Rcut US E pseu +3S 0 0 2.00 2.500 2.600 0.000000 +3P 0 1 2.00 2.500 2.600 0.000000 +Generation configuration: not available. + + + + + +1.770537269050000e-4 1.797295513200000e-4 1.824458156420000e-4 1.852031310430000e-4 +1.880021179300000e-4 1.908434060860000e-4 1.937276348130000e-4 1.966554530760000e-4 +1.996275196450000e-4 2.026445032490000e-4 2.057070827210000e-4 2.088159471540000e-4 +2.119717960560000e-4 2.151753395060000e-4 2.184272983160000e-4 2.217284041890000e-4 +2.250793998890000e-4 2.284810394030000e-4 2.319340881150000e-4 2.354393229750000e-4 +2.389975326770000e-4 2.426095178310000e-4 2.462760911500000e-4 2.499980776290000e-4 +2.537763147300000e-4 2.576116525730000e-4 2.615049541240000e-4 2.654570953930000e-4 +2.694689656280000e-4 2.735414675170000e-4 2.776755173910000e-4 2.818720454280000e-4 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/dev/null +++ b/dmrdjenovich/example-1/static-beta-tin/beta_relax.save/Si.pbe-rrkj.UPF.txt @@ -0,0 +1,2041 @@ + + +Generated by new atomic code, or converted to UPF format +Author: +Generation date: +Pseudopotential type: NC +Element: Si +Functional: SLA PW PBE PBE +Suggested minimum cutoff for wavefunctions: 0. Ry +Suggested minimum cutoff for charge density: 0. Ry +The Pseudo was generated with a Non-Relativistic Calculation +L component and cutoff radius for Local Potential: 0 0.0000 +Valence configuration: +nl pn l occ Rcut Rcut US E pseu +3S 0 0 2.00 2.500 2.600 0.000000 +3P 0 1 2.00 2.500 2.600 0.000000 +Generation configuration: not available. + + + + + +1.770537269050000e-4 1.797295513200000e-4 1.824458156420000e-4 1.852031310430000e-4 +1.880021179300000e-4 1.908434060860000e-4 1.937276348130000e-4 1.966554530760000e-4 +1.996275196450000e-4 2.026445032490000e-4 2.057070827210000e-4 2.088159471540000e-4 +2.119717960560000e-4 2.151753395060000e-4 2.184272983160000e-4 2.217284041890000e-4 +2.250793998890000e-4 2.284810394030000e-4 2.319340881150000e-4 2.354393229750000e-4 +2.389975326770000e-4 2.426095178310000e-4 2.462760911500000e-4 2.499980776290000e-4 +2.537763147300000e-4 2.576116525730000e-4 2.615049541240000e-4 2.654570953930000e-4 +2.694689656280000e-4 2.735414675170000e-4 2.776755173910000e-4 2.818720454280000e-4 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00000000..c5f7159c --- /dev/null +++ b/dmrdjenovich/example-1/static-beta-tin/input.txt @@ -0,0 +1,30 @@ +&CONTROL +calculation=scf +pseudo_dir=. +tprnfor=.true. +prefix=beta_relax +outdir=. +tstress=.true. +/ +&SYSTEM +nbnd=12 +ecutwfc=14.6997235299 +occupations=smearing +celldm(1)=8.851118 +ibrav=7 +celldm(3)=0.450000 +degauss=1.0E-4 +smearing=gaussian +nat=2 +ntyp=1 +/ +&ELECTRONS +mixing_beta=0.4 +conv_thr=1.0E-6 +/ +ATOMIC_SPECIES +Si 28.085000 Si.pbe-rrkj.UPF.txt +ATOMIC_POSITIONS crystal +Si 0.000000 0.000000 0.000000Si 0.500000 0.250000 -0.250000 +K_POINTS automatic +5 5 5 0 0 0 diff --git a/dmrdjenovich/example-1/static-beta-tin/output.txt b/dmrdjenovich/example-1/static-beta-tin/output.txt new file mode 100644 index 00000000..fb82e263 --- /dev/null +++ b/dmrdjenovich/example-1/static-beta-tin/output.txt @@ -0,0 +1,345 @@ + + Program PWSCF v.6.4.1 starts on 30Nov2019 at 0:10:38 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 1 processors + + MPI processes distributed on 1 nodes + Reading input from /Users/david/Library/Mobile Documents/com~apple~CloudDocs/MSE 215/DFT/convergeBeta/(5,200)/input.txt + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 3 + + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + G-vector sticks info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Sum 193 193 93 1165 1165 363 + + + + bravais-lattice index = 7 + lattice parameter (alat) = 8.8511 a.u. + unit-cell volume = 156.0188 (a.u.)^3 + number of atoms/cell = 2 + number of atomic types = 1 + number of electrons = 8.00 + number of Kohn-Sham states= 12 + kinetic-energy cutoff = 14.6997 Ry + charge density cutoff = 58.7989 Ry + convergence threshold = 1.0E-06 + mixing beta = 0.4000 + number of iterations used = 8 plain mixing + Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0) + + celldm(1)= 8.851118 celldm(2)= 0.000000 celldm(3)= 0.450000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( 0.500000 -0.500000 0.225000 ) + a(2) = ( 0.500000 0.500000 0.225000 ) + a(3) = ( -0.500000 -0.500000 0.225000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( 1.000000 -1.000000 0.000000 ) + b(2) = ( 0.000000 1.000000 2.222222 ) + b(3) = ( -1.000000 0.000000 2.222222 ) + + + PseudoPot. # 1 for Si read from file: + ./Si.pbe-rrkj.UPF.txt + MD5 check sum: 8af8e7039d270e0118f3b3651cf51d3d + Pseudo is Norm-conserving, Zval = 4.0 + Generated by new atomic code, or converted to UPF format + Using radial grid of 883 points, 3 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + + atomic species valence mass pseudopotential + Si 4.00 28.08500 Si( 1.00) + + 16 Sym. Ops., with inversion, found ( 8 have fractional translation) + + + + Cartesian axes + + site n. atom positions (alat units) + 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 Si tau( 2) = ( 0.5000000 0.0000000 0.1125000 ) + + number of k points= 18 gaussian smearing, width (Ry)= 0.0001 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0160000 + k( 2) = ( -0.2000000 0.0000000 0.4444444), wk = 0.1280000 + k( 3) = ( -0.4000000 0.0000000 0.8888889), wk = 0.1280000 + k( 4) = ( -0.2000000 0.2000000 0.8888889), wk = 0.1280000 + k( 5) = ( -0.4000000 0.2000000 1.3333333), wk = 0.2560000 + k( 6) = ( 0.4000000 0.2000000 -0.4444444), wk = 0.2560000 + k( 7) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0640000 + k( 8) = ( -0.4000000 0.4000000 1.7777778), wk = 0.1280000 + k( 9) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0640000 + k( 10) = ( 0.0000000 0.0000000 0.8888889), wk = 0.0320000 + k( 11) = ( -0.2000000 0.0000000 1.3333333), wk = 0.1280000 + k( 12) = ( 0.6000000 0.0000000 -0.4444444), wk = 0.1280000 + k( 13) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0640000 + k( 14) = ( -0.2000000 0.2000000 1.7777778), wk = 0.1280000 + k( 15) = ( 0.6000000 0.2000000 0.0000000), wk = 0.1280000 + k( 16) = ( 0.4000000 -0.6000000 -1.3333333), wk = 0.1280000 + k( 17) = ( 0.0000000 0.0000000 1.7777778), wk = 0.0320000 + k( 18) = ( 0.8000000 0.0000000 0.0000000), wk = 0.0640000 + + Dense grid: 1165 G-vectors FFT dimensions: ( 16, 16, 16) + + Estimated max dynamical RAM per process > 1.78 MB + + Initial potential from superposition of free atoms + + starting charge 7.99889, renormalised to 8.00000 + Starting wfcs are 8 randomized atomic wfcs + 4 random wfcs + + total cpu time spent up to now is 0.1 secs + + Self-consistent Calculation + + iteration # 1 ecut= 14.70 Ry beta= 0.40 + Davidson diagonalization with overlap + ethr = 1.00E-02, avg # of iterations = 4.6 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 2.65E-04, avg # of iterations = 1.3 + + total cpu time spent up to now is 0.3 secs + + total energy = -15.56658056 Ry + Harris-Foulkes estimate = -15.56916329 Ry + estimated scf accuracy < 0.02117256 Ry + + iteration # 2 ecut= 14.70 Ry beta= 0.40 + Davidson diagonalization with overlap + ethr = 2.65E-04, avg # of iterations = 1.0 + + total cpu time spent up to now is 0.3 secs + + total energy = -15.56643387 Ry + Harris-Foulkes estimate = -15.56687227 Ry + estimated scf accuracy < 0.00619196 Ry + + iteration # 3 ecut= 14.70 Ry beta= 0.40 + Davidson diagonalization with overlap + ethr = 7.74E-05, avg # of iterations = 1.0 + + total cpu time spent up to now is 0.4 secs + + total energy = -15.56677101 Ry + Harris-Foulkes estimate = -15.56676424 Ry + estimated scf accuracy < 0.00013937 Ry + + iteration # 4 ecut= 14.70 Ry beta= 0.40 + Davidson diagonalization with overlap + ethr = 1.74E-06, avg # of iterations = 3.3 + + total cpu time spent up to now is 0.5 secs + + total energy = -15.56678340 Ry + Harris-Foulkes estimate = -15.56678371 Ry + estimated scf accuracy < 0.00000116 Ry + + iteration # 5 ecut= 14.70 Ry beta= 0.40 + Davidson diagonalization with overlap + ethr = 1.46E-08, avg # of iterations = 2.5 + + total cpu time spent up to now is 0.5 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 135 PWs) bands (ev): + + -2.6874 9.1350 9.1350 9.3300 13.2802 20.4399 21.9010 21.9010 + 23.1437 32.6439 32.8542 33.3085 + + k =-0.2000 0.0000 0.4444 ( 146 PWs) bands (ev): + + -1.1416 8.1855 9.3732 12.8080 16.0398 18.1461 20.1210 23.0751 + 23.3804 24.6756 24.9865 27.1697 + + k =-0.4000 0.0000 0.8889 ( 141 PWs) bands (ev): + + 3.3852 9.3763 11.1949 11.5682 14.7105 16.7712 18.6713 20.4477 + 21.4332 22.8372 26.9248 28.4177 + + k =-0.2000 0.2000 0.8889 ( 144 PWs) bands (ev): + + 2.8880 9.7192 12.4236 12.5865 14.3620 16.8211 17.9023 19.1902 + 21.4865 21.9771 24.3333 30.7922 + + k =-0.4000 0.2000 1.3333 ( 145 PWs) bands (ev): + + 4.8476 7.1488 9.9218 12.1822 14.0549 16.0762 19.6210 22.2897 + 23.3726 25.3230 26.9874 27.7118 + + k = 0.4000 0.2000-0.4444 ( 150 PWs) bands (ev): + + -0.1137 4.8822 9.9129 14.5846 14.6668 18.4367 20.0437 21.7466 + 23.1294 27.4191 28.5417 30.9959 + + k = 0.2000 0.2000 0.0000 ( 150 PWs) bands (ev): + + -2.1707 5.3631 9.6108 11.4067 16.3495 16.7835 18.6680 26.1974 + 26.4426 32.0412 32.0854 32.1583 + + k =-0.4000 0.4000 1.7778 ( 150 PWs) bands (ev): + + 1.9174 1.9210 11.7669 11.8485 16.0621 16.7753 20.4423 21.9062 + 27.5804 27.6382 30.2592 32.2051 + + k = 0.4000 0.4000 0.0000 ( 152 PWs) bands (ev): + + -0.6201 1.9229 11.0447 13.0637 13.4406 15.4846 22.1339 27.4808 + 30.8051 30.8673 31.4362 31.4460 + + k = 0.0000 0.0000 0.8889 ( 147 PWs) bands (ev): + + 2.3876 11.4482 13.6560 13.6560 13.8333 16.0821 16.0821 17.9126 + 18.5384 25.8266 26.1566 26.1566 + + k =-0.2000 0.0000 1.3333 ( 151 PWs) bands (ev): + + 6.2038 7.6492 9.3685 9.7653 11.5311 18.3607 19.1846 22.5673 + 25.9236 27.4881 28.2073 29.2831 + + k = 0.6000 0.0000-0.4444 ( 151 PWs) bands (ev): + + 0.9016 5.2359 6.7788 10.9678 16.9751 20.1655 22.5861 24.6551 + 24.7560 26.7355 27.6310 33.2972 + + k = 0.4000 0.0000 0.0000 ( 149 PWs) bands (ev): + + -1.6536 5.2844 6.7073 13.3687 14.8647 17.7291 22.6556 22.7396 + 29.5349 30.4257 32.1487 33.3673 + + k =-0.2000 0.2000 1.7778 ( 152 PWs) bands (ev): + + 2.8787 2.8906 8.1055 8.1264 16.9720 21.5812 23.5067 24.9134 + 28.4730 28.5465 28.9273 29.9994 + + k = 0.6000 0.2000 0.0000 ( 153 PWs) bands (ev): + + -0.1134 2.3934 7.6169 10.0267 17.1754 19.5942 22.7881 26.6584 + 29.3033 30.0734 31.2996 32.7979 + + k = 0.4000-0.6000-1.3333 ( 144 PWs) bands (ev): + + 4.3695 6.7535 11.6165 11.6804 15.7949 18.0607 18.4732 19.9367 + 22.2223 22.6786 27.3489 27.9557 + + k = 0.0000 0.0000 1.7778 ( 162 PWs) bands (ev): + + 4.2085 4.2347 5.8272 5.8272 16.7404 24.6552 27.2053 27.2053 + 28.4276 28.4276 29.1479 30.1305 + + k = 0.8000 0.0000 0.0000 ( 156 PWs) bands (ev): + + 1.3724 3.2451 4.8333 6.6675 21.5969 23.8532 25.2014 25.5118 + 27.8035 30.2646 30.6120 32.1317 + + the Fermi energy is 14.0535 ev + +! total energy = -15.56678401 Ry + Harris-Foulkes estimate = -15.56678401 Ry + estimated scf accuracy < 0.00000013 Ry + + The total energy is the sum of the following terms: + + one-electron contribution = 10.77506460 Ry + hartree contribution = 0.16350113 Ry + xc contribution = -5.27487146 Ry + ewald contribution = -21.23047605 Ry + smearing contrib. (-TS) = -0.00000223 Ry + + convergence has been achieved in 5 iterations + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + + Total force = 0.000000 Total SCF correction = 0.000000 + + + Computing stress (Cartesian axis) and pressure + + total stress (Ry/bohr**3) (kbar) P= 640.76 + 0.00215617 0.00000000 0.00000000 317.18 0.00 0.00 + 0.00000000 0.00215617 -0.00000000 0.00 317.18 -0.00 + 0.00000000 -0.00000000 0.00875501 0.00 -0.00 1287.91 + + + Writing output data file beta_relax.save/ + + init_run : 0.04s CPU 0.04s WALL ( 1 calls) + electrons : 0.41s CPU 0.42s WALL ( 1 calls) + forces : 0.00s CPU 0.00s WALL ( 1 calls) + stress : 0.01s CPU 0.01s WALL ( 1 calls) + + Called by init_run: + wfcinit : 0.02s CPU 0.02s WALL ( 1 calls) + potinit : 0.00s CPU 0.00s WALL ( 1 calls) + hinit0 : 0.02s CPU 0.02s WALL ( 1 calls) + + Called by electrons: + c_bands : 0.35s CPU 0.36s WALL ( 6 calls) + sum_band : 0.05s CPU 0.05s WALL ( 6 calls) + v_of_rho : 0.01s CPU 0.01s WALL ( 6 calls) + mix_rho : 0.00s CPU 0.00s WALL ( 6 calls) + + Called by c_bands: + init_us_2 : 0.01s CPU 0.01s WALL ( 270 calls) + cegterg : 0.34s CPU 0.35s WALL ( 108 calls) + + Called by sum_band: + + Called by *egterg: + h_psi : 0.22s CPU 0.23s WALL ( 373 calls) + g_psi : 0.00s CPU 0.00s WALL ( 247 calls) + cdiaghg : 0.08s CPU 0.08s WALL ( 337 calls) + + Called by h_psi: + h_psi:pot : 0.21s CPU 0.23s WALL ( 373 calls) + h_psi:calbec : 0.01s CPU 0.01s WALL ( 373 calls) + vloc_psi : 0.19s CPU 0.21s WALL ( 373 calls) + add_vuspsi : 0.01s CPU 0.01s WALL ( 373 calls) + + General routines + calbec : 0.01s CPU 0.01s WALL ( 463 calls) + fft : 0.00s CPU 0.00s WALL ( 68 calls) + ffts : 0.00s CPU 0.00s WALL ( 6 calls) + fftw : 0.19s CPU 0.20s WALL ( 8076 calls) + + Parallel routines + + PWSCF : 0.54s CPU 0.57s WALL + + + This run was terminated on: 0:10:39 30Nov2019 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG diff --git a/dmrdjenovich/example-1/static-beta-tin/stderr.txt b/dmrdjenovich/example-1/static-beta-tin/stderr.txt new file mode 100644 index 00000000..e69de29b diff --git a/dmrdjenovich/example-1/static-beta-tin/stdout.txt b/dmrdjenovich/example-1/static-beta-tin/stdout.txt new file mode 100644 index 00000000..5bde05fa --- /dev/null +++ b/dmrdjenovich/example-1/static-beta-tin/stdout.txt @@ -0,0 +1,6 @@ +/Users/david/Documents/Internship/Mat3ra/rewotes/dmrdjenovich/example-1/static-beta-tin +/Users/david/Documents/Internship/Mat3ra/rewotes/dmrdjenovich/example-1/static-beta-tin/input.txt +/Users/david/Documents/Berkeley/Courses/Year 6/MSE 215/DFT/convergeBeta/(5,200)/output.txt +/Users/david/Documents/Berkeley/Courses/Year 6/MSE 215/DFT/convergeBeta/(5,200)/beta_relax.xml +/Users/david/Documents/Internship/Mat3ra/rewotes/dmrdjenovich/example-1/static-beta-tin/output.txt +/Users/david/Documents/Internship/Mat3ra/rewotes/dmrdjenovich/example-1/static-beta-tin/beta_relax.xml diff --git a/dmrdjenovich/example-1/static-diamond-cubic/Si.pbe-rrkj.UPF.txt b/dmrdjenovich/example-1/static-diamond-cubic/Si.pbe-rrkj.UPF.txt new file mode 100644 index 00000000..f2abcf75 --- /dev/null +++ b/dmrdjenovich/example-1/static-diamond-cubic/Si.pbe-rrkj.UPF.txt @@ -0,0 +1,2041 @@ + + +Generated by new atomic code, or converted to UPF format +Author: +Generation date: +Pseudopotential type: NC +Element: Si +Functional: SLA PW PBE PBE +Suggested minimum cutoff for wavefunctions: 0. Ry +Suggested minimum cutoff for charge density: 0. 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00000000..f2abcf75 --- /dev/null +++ b/dmrdjenovich/example-1/static-diamond-cubic/diamond_relax.save/Si.pbe-rrkj.UPF.txt @@ -0,0 +1,2041 @@ + + +Generated by new atomic code, or converted to UPF format +Author: +Generation date: +Pseudopotential type: NC +Element: Si +Functional: SLA PW PBE PBE +Suggested minimum cutoff for wavefunctions: 0. Ry +Suggested minimum cutoff for charge density: 0. Ry +The Pseudo was generated with a Non-Relativistic Calculation +L component and cutoff radius for Local Potential: 0 0.0000 +Valence configuration: +nl pn l occ Rcut Rcut US E pseu +3S 0 0 2.00 2.500 2.600 0.000000 +3P 0 1 2.00 2.500 2.600 0.000000 +Generation configuration: not available. + + + + + +1.770537269050000e-4 1.797295513200000e-4 1.824458156420000e-4 1.852031310430000e-4 +1.880021179300000e-4 1.908434060860000e-4 1.937276348130000e-4 1.966554530760000e-4 +1.996275196450000e-4 2.026445032490000e-4 2.057070827210000e-4 2.088159471540000e-4 +2.119717960560000e-4 2.151753395060000e-4 2.184272983160000e-4 2.217284041890000e-4 +2.250793998890000e-4 2.284810394030000e-4 2.319340881150000e-4 2.354393229750000e-4 +2.389975326770000e-4 2.426095178310000e-4 2.462760911500000e-4 2.499980776290000e-4 +2.537763147300000e-4 2.576116525730000e-4 2.615049541240000e-4 2.654570953930000e-4 +2.694689656280000e-4 2.735414675170000e-4 2.776755173910000e-4 2.818720454280000e-4 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100644 index 00000000..be417f20 --- /dev/null +++ b/dmrdjenovich/example-1/static-diamond-cubic/input.txt @@ -0,0 +1,26 @@ +&control +calculation='scf' +outdir='.' +prefix='diamond_relax' +pseudo_dir='.' +tprnfor=.true., +tstress=.true. +/ +&system +ibrav=2, +celldm(1)=11.000000, +nat=2, +ntyp=1, +ecutwfc=11.024792647423613, +/ +&electrons +conv_thr=1.0E-6, +mixing_beta=0.4 +/ +ATOMIC_SPECIES +Si 28.085000 Si.pbe-rrkj.UPF.txt +ATOMIC_POSITIONS crystal +Si 0.000000 0.000000 0.000000 +Si 0.250000 0.250000 0.250000 +K_POINTS automatic +2 2 2 0 0 0 \ No newline at end of file diff --git a/dmrdjenovich/example-1/static-diamond-cubic/output.txt b/dmrdjenovich/example-1/static-diamond-cubic/output.txt new file mode 100644 index 00000000..acc33f85 --- /dev/null +++ b/dmrdjenovich/example-1/static-diamond-cubic/output.txt @@ -0,0 +1,251 @@ + + Program PWSCF v.6.4.1 starts on 30Nov2019 at 0: 8:18 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 1 processors + + MPI processes distributed on 1 nodes + Reading input from /Users/david/Library/Mobile Documents/com~apple~CloudDocs/MSE 215/DFT/convergeDiamond/(2,150)/input.txt + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 3 + + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + G-vector sticks info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Sum 187 187 61 1639 1639 331 + + + + bravais-lattice index = 2 + lattice parameter (alat) = 11.0000 a.u. + unit-cell volume = 332.7500 (a.u.)^3 + number of atoms/cell = 2 + number of atomic types = 1 + number of electrons = 8.00 + number of Kohn-Sham states= 4 + kinetic-energy cutoff = 11.0248 Ry + charge density cutoff = 44.0992 Ry + convergence threshold = 1.0E-06 + mixing beta = 0.4000 + number of iterations used = 8 plain mixing + Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0) + + celldm(1)= 11.000000 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( -0.500000 0.000000 0.500000 ) + a(2) = ( 0.000000 0.500000 0.500000 ) + a(3) = ( -0.500000 0.500000 0.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( -1.000000 -1.000000 1.000000 ) + b(2) = ( 1.000000 1.000000 1.000000 ) + b(3) = ( -1.000000 1.000000 -1.000000 ) + + + PseudoPot. # 1 for Si read from file: + ./Si.pbe-rrkj.UPF.txt + MD5 check sum: 8af8e7039d270e0118f3b3651cf51d3d + Pseudo is Norm-conserving, Zval = 4.0 + Generated by new atomic code, or converted to UPF format + Using radial grid of 883 points, 3 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + + atomic species valence mass pseudopotential + Si 4.00 28.08500 Si( 1.00) + + 48 Sym. Ops., with inversion, found (24 have fractional translation) + + + + Cartesian axes + + site n. atom positions (alat units) + 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 Si tau( 2) = ( -0.2500000 0.2500000 0.2500000 ) + + number of k points= 3 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 + k( 2) = ( 0.5000000 -0.5000000 0.5000000), wk = 1.0000000 + k( 3) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.7500000 + + Dense grid: 1639 G-vectors FFT dimensions: ( 20, 20, 20) + + Estimated max dynamical RAM per process > 1.59 MB + + Initial potential from superposition of free atoms + + starting charge 7.99889, renormalised to 8.00000 + Starting wfcs are 8 randomized atomic wfcs + + total cpu time spent up to now is 0.1 secs + + Self-consistent Calculation + + iteration # 1 ecut= 11.02 Ry beta= 0.40 + Davidson diagonalization with overlap + ethr = 1.00E-02, avg # of iterations = 2.0 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 8.96E-04, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.1 secs + + total energy = -15.53399989 Ry + Harris-Foulkes estimate = -15.54456435 Ry + estimated scf accuracy < 0.07876209 Ry + + iteration # 2 ecut= 11.02 Ry beta= 0.40 + Davidson diagonalization with overlap + ethr = 9.85E-04, avg # of iterations = 1.0 + + total cpu time spent up to now is 0.1 secs + + total energy = -15.53105558 Ry + Harris-Foulkes estimate = -15.53476647 Ry + estimated scf accuracy < 0.02535267 Ry + + iteration # 3 ecut= 11.02 Ry beta= 0.40 + Davidson diagonalization with overlap + ethr = 3.17E-04, avg # of iterations = 1.0 + + total cpu time spent up to now is 0.1 secs + + total energy = -15.53209312 Ry + Harris-Foulkes estimate = -15.53209988 Ry + estimated scf accuracy < 0.00023191 Ry + + iteration # 4 ecut= 11.02 Ry beta= 0.40 + Davidson diagonalization with overlap + ethr = 2.90E-06, avg # of iterations = 3.0 + + total cpu time spent up to now is 0.1 secs + + total energy = -15.53220781 Ry + Harris-Foulkes estimate = -15.53220666 Ry + estimated scf accuracy < 0.00000494 Ry + + iteration # 5 ecut= 11.02 Ry beta= 0.40 + Davidson diagonalization with overlap + ethr = 6.17E-08, avg # of iterations = 3.0 + + total cpu time spent up to now is 0.2 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 181 PWs) bands (ev): + + -6.0814 4.5468 4.5468 4.5468 + + k = 0.5000-0.5000 0.5000 ( 210 PWs) bands (ev): + + -4.2342 -1.5886 3.4923 3.4923 + + k = 0.0000-1.0000 0.0000 ( 206 PWs) bands (ev): + + -2.6407 -2.6407 2.1435 2.1435 + + highest occupied level (ev): 4.5468 + +! total energy = -15.53220947 Ry + Harris-Foulkes estimate = -15.53220942 Ry + estimated scf accuracy < 0.00000031 Ry + + The total energy is the sum of the following terms: + + one-electron contribution = 3.37994432 Ry + hartree contribution = 1.43022598 Ry + xc contribution = -4.67169451 Ry + ewald contribution = -15.67068527 Ry + + convergence has been achieved in 5 iterations + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 -0.00000000 + atom 2 type 1 force = -0.00000000 -0.00000000 0.00000000 + + Total force = 0.000000 Total SCF correction = 0.000000 + + + Computing stress (Cartesian axis) and pressure + + total stress (Ry/bohr**3) (kbar) P= -90.13 + -0.00061267 0.00000000 0.00000000 -90.13 0.00 0.00 + 0.00000000 -0.00061267 0.00000000 0.00 -90.13 0.00 + 0.00000000 0.00000000 -0.00061267 0.00 0.00 -90.13 + + + Writing output data file diamond_relax.save/ + + init_run : 0.02s CPU 0.03s WALL ( 1 calls) + electrons : 0.06s CPU 0.06s WALL ( 1 calls) + forces : 0.00s CPU 0.00s WALL ( 1 calls) + stress : 0.01s CPU 0.01s WALL ( 1 calls) + + Called by init_run: + wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) + potinit : 0.00s CPU 0.00s WALL ( 1 calls) + hinit0 : 0.01s CPU 0.01s WALL ( 1 calls) + + Called by electrons: + c_bands : 0.03s CPU 0.03s WALL ( 6 calls) + sum_band : 0.01s CPU 0.01s WALL ( 6 calls) + v_of_rho : 0.02s CPU 0.02s WALL ( 6 calls) + mix_rho : 0.00s CPU 0.00s WALL ( 6 calls) + + Called by c_bands: + init_us_2 : 0.00s CPU 0.00s WALL ( 45 calls) + cegterg : 0.03s CPU 0.03s WALL ( 18 calls) + + Called by sum_band: + + Called by *egterg: + h_psi : 0.03s CPU 0.03s WALL ( 57 calls) + g_psi : 0.00s CPU 0.00s WALL ( 36 calls) + cdiaghg : 0.00s CPU 0.00s WALL ( 51 calls) + + Called by h_psi: + h_psi:pot : 0.03s CPU 0.03s WALL ( 57 calls) + h_psi:calbec : 0.00s CPU 0.00s WALL ( 57 calls) + vloc_psi : 0.03s CPU 0.03s WALL ( 57 calls) + add_vuspsi : 0.00s CPU 0.00s WALL ( 57 calls) + + General routines + calbec : 0.00s CPU 0.00s WALL ( 72 calls) + fft : 0.01s CPU 0.01s WALL ( 68 calls) + ffts : 0.00s CPU 0.00s WALL ( 6 calls) + fftw : 0.03s CPU 0.03s WALL ( 480 calls) + + Parallel routines + + PWSCF : 0.16s CPU 0.17s WALL + + + This run was terminated on: 0: 8:19 30Nov2019 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG diff --git a/dmrdjenovich/example/.DS_Store b/dmrdjenovich/example/.DS_Store new file mode 100644 index 00000000..39db6e94 Binary files /dev/null and b/dmrdjenovich/example/.DS_Store differ diff --git a/dmrdjenovich/example/static-beta-tin/.DS_Store b/dmrdjenovich/example/static-beta-tin/.DS_Store new file mode 100644 index 00000000..03d89cc1 Binary files /dev/null and b/dmrdjenovich/example/static-beta-tin/.DS_Store differ diff --git a/dmrdjenovich/example/static-beta-tin/Si.pbe-rrkj.UPF.txt b/dmrdjenovich/example/static-beta-tin/Si.pbe-rrkj.UPF.txt new file mode 100644 index 00000000..f2abcf75 --- /dev/null +++ b/dmrdjenovich/example/static-beta-tin/Si.pbe-rrkj.UPF.txt @@ -0,0 +1,2041 @@ + + +Generated by new atomic code, or converted to UPF format +Author: +Generation date: +Pseudopotential type: NC +Element: Si +Functional: SLA PW PBE PBE +Suggested minimum cutoff for wavefunctions: 0. Ry +Suggested minimum cutoff for charge density: 0. Ry +The Pseudo was generated with a Non-Relativistic Calculation +L component and cutoff radius for Local Potential: 0 0.0000 +Valence configuration: +nl pn l occ Rcut Rcut US E pseu +3S 0 0 2.00 2.500 2.600 0.000000 +3P 0 1 2.00 2.500 2.600 0.000000 +Generation configuration: not available. + + + + + +1.770537269050000e-4 1.797295513200000e-4 1.824458156420000e-4 1.852031310430000e-4 +1.880021179300000e-4 1.908434060860000e-4 1.937276348130000e-4 1.966554530760000e-4 +1.996275196450000e-4 2.026445032490000e-4 2.057070827210000e-4 2.088159471540000e-4 +2.119717960560000e-4 2.151753395060000e-4 2.184272983160000e-4 2.217284041890000e-4 +2.250793998890000e-4 2.284810394030000e-4 2.319340881150000e-4 2.354393229750000e-4 +2.389975326770000e-4 2.426095178310000e-4 2.462760911500000e-4 2.499980776290000e-4 +2.537763147300000e-4 2.576116525730000e-4 2.615049541240000e-4 2.654570953930000e-4 +2.694689656280000e-4 2.735414675170000e-4 2.776755173910000e-4 2.818720454280000e-4 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/dev/null +++ b/dmrdjenovich/example/static-beta-tin/beta_relax.save/Si.pbe-rrkj.UPF.txt @@ -0,0 +1,2041 @@ + + +Generated by new atomic code, or converted to UPF format +Author: +Generation date: +Pseudopotential type: NC +Element: Si +Functional: SLA PW PBE PBE +Suggested minimum cutoff for wavefunctions: 0. Ry +Suggested minimum cutoff for charge density: 0. Ry +The Pseudo was generated with a Non-Relativistic Calculation +L component and cutoff radius for Local Potential: 0 0.0000 +Valence configuration: +nl pn l occ Rcut Rcut US E pseu +3S 0 0 2.00 2.500 2.600 0.000000 +3P 0 1 2.00 2.500 2.600 0.000000 +Generation configuration: not available. + + + + + +1.770537269050000e-4 1.797295513200000e-4 1.824458156420000e-4 1.852031310430000e-4 +1.880021179300000e-4 1.908434060860000e-4 1.937276348130000e-4 1.966554530760000e-4 +1.996275196450000e-4 2.026445032490000e-4 2.057070827210000e-4 2.088159471540000e-4 +2.119717960560000e-4 2.151753395060000e-4 2.184272983160000e-4 2.217284041890000e-4 +2.250793998890000e-4 2.284810394030000e-4 2.319340881150000e-4 2.354393229750000e-4 +2.389975326770000e-4 2.426095178310000e-4 2.462760911500000e-4 2.499980776290000e-4 +2.537763147300000e-4 2.576116525730000e-4 2.615049541240000e-4 2.654570953930000e-4 +2.694689656280000e-4 2.735414675170000e-4 2.776755173910000e-4 2.818720454280000e-4 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+ATOMIC_SPECIES +Si 28.085000 Si.pbe-rrkj.UPF.txt +ATOMIC_POSITIONS crystal +Si 0.000000 0.000000 0.000000Si 0.500000 0.250000 -0.250000 +K_POINTS automatic +3 3 3 0 0 0 diff --git a/dmrdjenovich/example/static-beta-tin/output.txt b/dmrdjenovich/example/static-beta-tin/output.txt new file mode 100644 index 00000000..6b4f100c --- /dev/null +++ b/dmrdjenovich/example/static-beta-tin/output.txt @@ -0,0 +1,251 @@ + + Program PWSCF v.6.4.1 starts on 30Nov2019 at 0:10:20 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 1 processors + + MPI processes distributed on 1 nodes + Reading input from /Users/david/Library/Mobile Documents/com~apple~CloudDocs/MSE 215/DFT/convergeBeta/(2,150)/input.txt + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 3 + + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + G-vector sticks info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Sum 143 143 81 749 749 303 + + + + bravais-lattice index = 7 + lattice parameter (alat) = 8.8511 a.u. + unit-cell volume = 156.0188 (a.u.)^3 + number of atoms/cell = 2 + number of atomic types = 1 + number of electrons = 8.00 + number of Kohn-Sham states= 12 + kinetic-energy cutoff = 11.0248 Ry + charge density cutoff = 44.0992 Ry + convergence threshold = 1.0E-06 + mixing beta = 0.4000 + number of iterations used = 8 plain mixing + Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0) + + celldm(1)= 8.851118 celldm(2)= 0.000000 celldm(3)= 0.450000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( 0.500000 -0.500000 0.225000 ) + a(2) = ( 0.500000 0.500000 0.225000 ) + a(3) = ( -0.500000 -0.500000 0.225000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( 1.000000 -1.000000 0.000000 ) + b(2) = ( 0.000000 1.000000 2.222222 ) + b(3) = ( -1.000000 0.000000 2.222222 ) + + + PseudoPot. # 1 for Si read from file: + ./Si.pbe-rrkj.UPF.txt + MD5 check sum: 8af8e7039d270e0118f3b3651cf51d3d + Pseudo is Norm-conserving, Zval = 4.0 + Generated by new atomic code, or converted to UPF format + Using radial grid of 883 points, 3 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + + atomic species valence mass pseudopotential + Si 4.00 28.08500 Si( 1.00) + + 16 Sym. Ops., with inversion, found ( 8 have fractional translation) + + + + Cartesian axes + + site n. atom positions (alat units) + 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 Si tau( 2) = ( 0.5000000 0.0000000 0.1125000 ) + + number of k points= 4 gaussian smearing, width (Ry)= 0.0001 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 + k( 2) = ( 0.5000000 0.0000000 -1.1111111), wk = 1.0000000 + k( 3) = ( 0.5000000 -0.5000000 -2.2222222), wk = 0.5000000 + k( 4) = ( 0.0000000 0.0000000 -2.2222222), wk = 0.2500000 + + Dense grid: 749 G-vectors FFT dimensions: ( 16, 16, 16) + + Estimated max dynamical RAM per process > 1.07 MB + + Initial potential from superposition of free atoms + + starting charge 7.99889, renormalised to 8.00000 + Starting wfcs are 8 randomized atomic wfcs + 4 random wfcs + + total cpu time spent up to now is 0.1 secs + + Self-consistent Calculation + + iteration # 1 ecut= 11.02 Ry beta= 0.40 + Davidson diagonalization with overlap + ethr = 1.00E-02, avg # of iterations = 4.5 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 3.64E-04, avg # of iterations = 1.0 + + total cpu time spent up to now is 0.1 secs + + total energy = -15.34122109 Ry + Harris-Foulkes estimate = -15.34240397 Ry + estimated scf accuracy < 0.02899266 Ry + + iteration # 2 ecut= 11.02 Ry beta= 0.40 + Davidson diagonalization with overlap + ethr = 3.62E-04, avg # of iterations = 1.0 + + total cpu time spent up to now is 0.1 secs + + total energy = -15.34166844 Ry + Harris-Foulkes estimate = -15.34139399 Ry + estimated scf accuracy < 0.00961710 Ry + + iteration # 3 ecut= 11.02 Ry beta= 0.40 + Davidson diagonalization with overlap + ethr = 1.20E-04, avg # of iterations = 1.0 + + total cpu time spent up to now is 0.2 secs + + total energy = -15.34187881 Ry + Harris-Foulkes estimate = -15.34189420 Ry + estimated scf accuracy < 0.00010538 Ry + + iteration # 4 ecut= 11.02 Ry beta= 0.40 + Davidson diagonalization with overlap + ethr = 1.32E-06, avg # of iterations = 1.8 + + total cpu time spent up to now is 0.2 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 95 PWs) bands (ev): + + -2.6203 9.2121 9.2121 9.5794 13.3692 20.6977 21.9464 21.9464 + 23.1600 32.7740 32.9590 34.0565 + + k = 0.5000 0.0000-1.1111 ( 96 PWs) bands (ev): + + 6.1831 7.3167 10.9711 13.2971 13.7761 14.5153 19.3360 19.8949 + 23.3431 26.2738 26.5455 28.6967 + + k = 0.5000-0.5000-2.2222 ( 90 PWs) bands (ev): + + 0.6330 0.6330 12.2167 12.2167 14.3676 14.3676 25.5282 25.5282 + 30.8365 30.8365 31.4918 31.4918 + + k = 0.0000 0.0000-2.2222 ( 90 PWs) bands (ev): + + 3.0956 3.0956 4.6650 4.6650 24.4242 24.4242 26.3789 26.3789 + 29.1486 29.1486 31.3390 31.3390 + + the Fermi energy is 13.3538 ev + +! total energy = -15.34188856 Ry + Harris-Foulkes estimate = -15.34188858 Ry + estimated scf accuracy < 0.00000068 Ry + + The total energy is the sum of the following terms: + + one-electron contribution = 10.99274640 Ry + hartree contribution = 0.19305120 Ry + xc contribution = -5.29721028 Ry + ewald contribution = -21.23047588 Ry + smearing contrib. (-TS) = -0.00000000 Ry + + convergence has been achieved in 4 iterations + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + + Total force = 0.000000 Total SCF correction = 0.000000 + + + Computing stress (Cartesian axis) and pressure + + total stress (Ry/bohr**3) (kbar) P= 761.43 + 0.00173041 0.00000000 -0.00000000 254.55 0.00 -0.00 + 0.00000000 0.00173041 -0.00000000 0.00 254.55 -0.00 + 0.00000000 -0.00000000 0.01206742 0.00 -0.00 1775.18 + + + Writing output data file beta_relax.save/ + + init_run : 0.02s CPU 0.02s WALL ( 1 calls) + electrons : 0.07s CPU 0.07s WALL ( 1 calls) + forces : 0.00s CPU 0.00s WALL ( 1 calls) + stress : 0.00s CPU 0.00s WALL ( 1 calls) + + Called by init_run: + wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) + potinit : 0.00s CPU 0.00s WALL ( 1 calls) + hinit0 : 0.01s CPU 0.02s WALL ( 1 calls) + + Called by electrons: + c_bands : 0.05s CPU 0.06s WALL ( 5 calls) + sum_band : 0.01s CPU 0.01s WALL ( 5 calls) + v_of_rho : 0.01s CPU 0.01s WALL ( 5 calls) + mix_rho : 0.00s CPU 0.00s WALL ( 5 calls) + + Called by c_bands: + init_us_2 : 0.00s CPU 0.00s WALL ( 52 calls) + cegterg : 0.05s CPU 0.06s WALL ( 20 calls) + + Called by sum_band: + + Called by *egterg: + h_psi : 0.04s CPU 0.04s WALL ( 61 calls) + g_psi : 0.00s CPU 0.00s WALL ( 37 calls) + cdiaghg : 0.01s CPU 0.01s WALL ( 53 calls) + + Called by h_psi: + h_psi:pot : 0.04s CPU 0.04s WALL ( 61 calls) + h_psi:calbec : 0.00s CPU 0.00s WALL ( 61 calls) + vloc_psi : 0.03s CPU 0.03s WALL ( 61 calls) + add_vuspsi : 0.00s CPU 0.00s WALL ( 61 calls) + + General routines + calbec : 0.00s CPU 0.00s WALL ( 81 calls) + fft : 0.00s CPU 0.00s WALL ( 58 calls) + ffts : 0.00s CPU 0.00s WALL ( 5 calls) + fftw : 0.03s CPU 0.03s WALL ( 1482 calls) + + Parallel routines + + PWSCF : 0.18s CPU 0.19s WALL + + + This run was terminated on: 0:10:20 30Nov2019 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG diff --git a/dmrdjenovich/example/static-beta-tin/stderr.txt b/dmrdjenovich/example/static-beta-tin/stderr.txt new file mode 100644 index 00000000..44ffb520 --- /dev/null +++ b/dmrdjenovich/example/static-beta-tin/stderr.txt @@ -0,0 +1 @@ +bash: mpirun: command not found diff --git a/dmrdjenovich/example/static-beta-tin/stdout.txt b/dmrdjenovich/example/static-beta-tin/stdout.txt new file mode 100644 index 00000000..e69de29b diff --git a/dmrdjenovich/example/static-diamond-cubic/Si.pbe-rrkj.UPF.txt b/dmrdjenovich/example/static-diamond-cubic/Si.pbe-rrkj.UPF.txt new file mode 100644 index 00000000..f2abcf75 --- /dev/null +++ b/dmrdjenovich/example/static-diamond-cubic/Si.pbe-rrkj.UPF.txt @@ -0,0 +1,2041 @@ + + +Generated by new atomic code, or converted to UPF format +Author: +Generation date: +Pseudopotential type: NC +Element: Si +Functional: SLA PW PBE PBE +Suggested minimum cutoff for wavefunctions: 0. Ry +Suggested minimum cutoff for charge density: 0. 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00000000..f2abcf75 --- /dev/null +++ b/dmrdjenovich/example/static-diamond-cubic/diamond_relax.save/Si.pbe-rrkj.UPF.txt @@ -0,0 +1,2041 @@ + + +Generated by new atomic code, or converted to UPF format +Author: +Generation date: +Pseudopotential type: NC +Element: Si +Functional: SLA PW PBE PBE +Suggested minimum cutoff for wavefunctions: 0. Ry +Suggested minimum cutoff for charge density: 0. Ry +The Pseudo was generated with a Non-Relativistic Calculation +L component and cutoff radius for Local Potential: 0 0.0000 +Valence configuration: +nl pn l occ Rcut Rcut US E pseu +3S 0 0 2.00 2.500 2.600 0.000000 +3P 0 1 2.00 2.500 2.600 0.000000 +Generation configuration: not available. + + + + + +1.770537269050000e-4 1.797295513200000e-4 1.824458156420000e-4 1.852031310430000e-4 +1.880021179300000e-4 1.908434060860000e-4 1.937276348130000e-4 1.966554530760000e-4 +1.996275196450000e-4 2.026445032490000e-4 2.057070827210000e-4 2.088159471540000e-4 +2.119717960560000e-4 2.151753395060000e-4 2.184272983160000e-4 2.217284041890000e-4 +2.250793998890000e-4 2.284810394030000e-4 2.319340881150000e-4 2.354393229750000e-4 +2.389975326770000e-4 2.426095178310000e-4 2.462760911500000e-4 2.499980776290000e-4 +2.537763147300000e-4 2.576116525730000e-4 2.615049541240000e-4 2.654570953930000e-4 +2.694689656280000e-4 2.735414675170000e-4 2.776755173910000e-4 2.818720454280000e-4 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a/dmrdjenovich/example/static-diamond-cubic/diamond_relax.xml b/dmrdjenovich/example/static-diamond-cubic/diamond_relax.xml new file mode 100644 index 00000000..d2a4dbd9 --- /dev/null +++ b/dmrdjenovich/example/static-diamond-cubic/diamond_relax.xml @@ -0,0 +1,829 @@ + + + + + QEXSD_19.03 + XML file generated by PWSCF + This run was terminated on: 0: 8:19 30 Nov 2019 + + + + 1 + 1 + 1 + 1 + 1 + 1 + + + + + scf + from_scratch + diamond_relax + . + . + true + true + true + low + 10000000 + 1 + 5.000000000000000e-5 + 5.000000000000000e-4 + 5.000000000000000e-1 + low + 100000 + + + + 2.808500000000000e1 + Si.pbe-rrkj.UPF.txt + + + + + 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 + -2.750000000000000e0 2.750000000000000e0 2.750000000000000e0 + + + -5.500000000000000e0 0.000000000000000e0 5.500000000000000e0 + 0.000000000000000e0 5.500000000000000e0 5.500000000000000e0 + -5.500000000000000e0 5.500000000000000e0 0.000000000000000e0 + + + + PBE + + + false + false + false + + + 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100644 index 00000000..be417f20 --- /dev/null +++ b/dmrdjenovich/example/static-diamond-cubic/input.txt @@ -0,0 +1,26 @@ +&control +calculation='scf' +outdir='.' +prefix='diamond_relax' +pseudo_dir='.' +tprnfor=.true., +tstress=.true. +/ +&system +ibrav=2, +celldm(1)=11.000000, +nat=2, +ntyp=1, +ecutwfc=11.024792647423613, +/ +&electrons +conv_thr=1.0E-6, +mixing_beta=0.4 +/ +ATOMIC_SPECIES +Si 28.085000 Si.pbe-rrkj.UPF.txt +ATOMIC_POSITIONS crystal +Si 0.000000 0.000000 0.000000 +Si 0.250000 0.250000 0.250000 +K_POINTS automatic +2 2 2 0 0 0 \ No newline at end of file diff --git a/dmrdjenovich/example/static-diamond-cubic/output.txt b/dmrdjenovich/example/static-diamond-cubic/output.txt new file mode 100644 index 00000000..acc33f85 --- /dev/null +++ b/dmrdjenovich/example/static-diamond-cubic/output.txt @@ -0,0 +1,251 @@ + + Program PWSCF v.6.4.1 starts on 30Nov2019 at 0: 8:18 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 1 processors + + MPI processes distributed on 1 nodes + Reading input from /Users/david/Library/Mobile Documents/com~apple~CloudDocs/MSE 215/DFT/convergeDiamond/(2,150)/input.txt + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 3 + + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + G-vector sticks info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Sum 187 187 61 1639 1639 331 + + + + bravais-lattice index = 2 + lattice parameter (alat) = 11.0000 a.u. + unit-cell volume = 332.7500 (a.u.)^3 + number of atoms/cell = 2 + number of atomic types = 1 + number of electrons = 8.00 + number of Kohn-Sham states= 4 + kinetic-energy cutoff = 11.0248 Ry + charge density cutoff = 44.0992 Ry + convergence threshold = 1.0E-06 + mixing beta = 0.4000 + number of iterations used = 8 plain mixing + Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0) + + celldm(1)= 11.000000 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( -0.500000 0.000000 0.500000 ) + a(2) = ( 0.000000 0.500000 0.500000 ) + a(3) = ( -0.500000 0.500000 0.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( -1.000000 -1.000000 1.000000 ) + b(2) = ( 1.000000 1.000000 1.000000 ) + b(3) = ( -1.000000 1.000000 -1.000000 ) + + + PseudoPot. # 1 for Si read from file: + ./Si.pbe-rrkj.UPF.txt + MD5 check sum: 8af8e7039d270e0118f3b3651cf51d3d + Pseudo is Norm-conserving, Zval = 4.0 + Generated by new atomic code, or converted to UPF format + Using radial grid of 883 points, 3 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + + atomic species valence mass pseudopotential + Si 4.00 28.08500 Si( 1.00) + + 48 Sym. Ops., with inversion, found (24 have fractional translation) + + + + Cartesian axes + + site n. atom positions (alat units) + 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 Si tau( 2) = ( -0.2500000 0.2500000 0.2500000 ) + + number of k points= 3 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 + k( 2) = ( 0.5000000 -0.5000000 0.5000000), wk = 1.0000000 + k( 3) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.7500000 + + Dense grid: 1639 G-vectors FFT dimensions: ( 20, 20, 20) + + Estimated max dynamical RAM per process > 1.59 MB + + Initial potential from superposition of free atoms + + starting charge 7.99889, renormalised to 8.00000 + Starting wfcs are 8 randomized atomic wfcs + + total cpu time spent up to now is 0.1 secs + + Self-consistent Calculation + + iteration # 1 ecut= 11.02 Ry beta= 0.40 + Davidson diagonalization with overlap + ethr = 1.00E-02, avg # of iterations = 2.0 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 8.96E-04, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.1 secs + + total energy = -15.53399989 Ry + Harris-Foulkes estimate = -15.54456435 Ry + estimated scf accuracy < 0.07876209 Ry + + iteration # 2 ecut= 11.02 Ry beta= 0.40 + Davidson diagonalization with overlap + ethr = 9.85E-04, avg # of iterations = 1.0 + + total cpu time spent up to now is 0.1 secs + + total energy = -15.53105558 Ry + Harris-Foulkes estimate = -15.53476647 Ry + estimated scf accuracy < 0.02535267 Ry + + iteration # 3 ecut= 11.02 Ry beta= 0.40 + Davidson diagonalization with overlap + ethr = 3.17E-04, avg # of iterations = 1.0 + + total cpu time spent up to now is 0.1 secs + + total energy = -15.53209312 Ry + Harris-Foulkes estimate = -15.53209988 Ry + estimated scf accuracy < 0.00023191 Ry + + iteration # 4 ecut= 11.02 Ry beta= 0.40 + Davidson diagonalization with overlap + ethr = 2.90E-06, avg # of iterations = 3.0 + + total cpu time spent up to now is 0.1 secs + + total energy = -15.53220781 Ry + Harris-Foulkes estimate = -15.53220666 Ry + estimated scf accuracy < 0.00000494 Ry + + iteration # 5 ecut= 11.02 Ry beta= 0.40 + Davidson diagonalization with overlap + ethr = 6.17E-08, avg # of iterations = 3.0 + + total cpu time spent up to now is 0.2 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 181 PWs) bands (ev): + + -6.0814 4.5468 4.5468 4.5468 + + k = 0.5000-0.5000 0.5000 ( 210 PWs) bands (ev): + + -4.2342 -1.5886 3.4923 3.4923 + + k = 0.0000-1.0000 0.0000 ( 206 PWs) bands (ev): + + -2.6407 -2.6407 2.1435 2.1435 + + highest occupied level (ev): 4.5468 + +! total energy = -15.53220947 Ry + Harris-Foulkes estimate = -15.53220942 Ry + estimated scf accuracy < 0.00000031 Ry + + The total energy is the sum of the following terms: + + one-electron contribution = 3.37994432 Ry + hartree contribution = 1.43022598 Ry + xc contribution = -4.67169451 Ry + ewald contribution = -15.67068527 Ry + + convergence has been achieved in 5 iterations + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 -0.00000000 + atom 2 type 1 force = -0.00000000 -0.00000000 0.00000000 + + Total force = 0.000000 Total SCF correction = 0.000000 + + + Computing stress (Cartesian axis) and pressure + + total stress (Ry/bohr**3) (kbar) P= -90.13 + -0.00061267 0.00000000 0.00000000 -90.13 0.00 0.00 + 0.00000000 -0.00061267 0.00000000 0.00 -90.13 0.00 + 0.00000000 0.00000000 -0.00061267 0.00 0.00 -90.13 + + + Writing output data file diamond_relax.save/ + + init_run : 0.02s CPU 0.03s WALL ( 1 calls) + electrons : 0.06s CPU 0.06s WALL ( 1 calls) + forces : 0.00s CPU 0.00s WALL ( 1 calls) + stress : 0.01s CPU 0.01s WALL ( 1 calls) + + Called by init_run: + wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) + potinit : 0.00s CPU 0.00s WALL ( 1 calls) + hinit0 : 0.01s CPU 0.01s WALL ( 1 calls) + + Called by electrons: + c_bands : 0.03s CPU 0.03s WALL ( 6 calls) + sum_band : 0.01s CPU 0.01s WALL ( 6 calls) + v_of_rho : 0.02s CPU 0.02s WALL ( 6 calls) + mix_rho : 0.00s CPU 0.00s WALL ( 6 calls) + + Called by c_bands: + init_us_2 : 0.00s CPU 0.00s WALL ( 45 calls) + cegterg : 0.03s CPU 0.03s WALL ( 18 calls) + + Called by sum_band: + + Called by *egterg: + h_psi : 0.03s CPU 0.03s WALL ( 57 calls) + g_psi : 0.00s CPU 0.00s WALL ( 36 calls) + cdiaghg : 0.00s CPU 0.00s WALL ( 51 calls) + + Called by h_psi: + h_psi:pot : 0.03s CPU 0.03s WALL ( 57 calls) + h_psi:calbec : 0.00s CPU 0.00s WALL ( 57 calls) + vloc_psi : 0.03s CPU 0.03s WALL ( 57 calls) + add_vuspsi : 0.00s CPU 0.00s WALL ( 57 calls) + + General routines + calbec : 0.00s CPU 0.00s WALL ( 72 calls) + fft : 0.01s CPU 0.01s WALL ( 68 calls) + ffts : 0.00s CPU 0.00s WALL ( 6 calls) + fftw : 0.03s CPU 0.03s WALL ( 480 calls) + + Parallel routines + + PWSCF : 0.16s CPU 0.17s WALL + + + This run was terminated on: 0: 8:19 30Nov2019 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG diff --git a/dmrdjenovich/job.pbs b/dmrdjenovich/job.pbs new file mode 100644 index 00000000..60943760 --- /dev/null +++ b/dmrdjenovich/job.pbs @@ -0,0 +1,15 @@ +#!/bin/bash + +#PBS -N Auto-Convergence-Tests +#PBS -j oe +#PBS -l nodes=1 +#PBS -l ppn=1 +#PBS -l walltime=00:00:15:00 +#PBS -q D + +module add espresso/540-i-174-impi-044 + +cd /home/dmrdjenovich/example_1/static-beta-tin + +python /home/dmrdjenovich/rewotes/rewotes/dmrdjenovich/energy_convergence.py . 11.1 0.001 + diff --git a/dmrdjenovich/local_test.sh b/dmrdjenovich/local_test.sh new file mode 100644 index 00000000..5f31836a --- /dev/null +++ b/dmrdjenovich/local_test.sh @@ -0,0 +1,2 @@ + +python energy_convergence.py example-1/static-beta-tin 14.69972352989815 0.01 diff --git a/dmrdjenovich/simulation/.DS_Store b/dmrdjenovich/simulation/.DS_Store new file mode 100644 index 00000000..5008ddfc Binary files /dev/null and b/dmrdjenovich/simulation/.DS_Store differ diff --git a/dmrdjenovich/simulation/Simulation.py b/dmrdjenovich/simulation/Simulation.py new file mode 100644 index 00000000..55ded24b --- /dev/null +++ b/dmrdjenovich/simulation/Simulation.py @@ -0,0 +1,74 @@ +from computing.executable import Executable +from qe_spec import QESpec +from qe_setup import QESetup +from qe_run import QERun +from qe_process import QEProcess + +class Simulation(Executable): + """ + Class that automatically handles the details of a + simulation task. + 1) Creates the simulation directory & input files + 2) Runs the simulation executable + 3) Processes the output files + """ + + def __init__(self, dir, rsx, setup, run, process): + self.dir = dir + self.rsx = rsx + self.qe_setup = setup + self.qe_run = run + self.qe_process = process + + @staticmethod + def construct_default(dir, spec, rsx): + """ + Creates a default simulation with the given + specification to run in the given directory + """ + if isinstance(spec, QESpec): + return Simulation(dir, rsx, QESetup(dir, spec), QERun(dir, rsx), QEProcess(dir, spec)) + else: + return None + + @staticmethod + def construct_override(dir, spec, rsx, setup, run, process): + """ + Creates a simulation with custom setup, run, + and / or process with the given specification + to run in the given directory. + """ + if isinstance(spec, QESpec): + if setup is None: + setup = QESetup(dir, spec) + if run is None: + run = QERun(dir, rsx) + if process is None: + process = QEProcess(dir, spec) + return Simulation(dir, rsx, setup, run, process) + else: + return None + + def get_resources(self): + """ + Returns the minimum computational resources + required to run this simulation. + """ + return self.rsx + + def run(self, envr): + """ + Executes this simulation given the computational + resources passed in. + """ + if not self.qe_setup.run(envr): + print("Error detected in setup: " + self.dir) + return False + if not self.qe_run.run(envr): + print("Error detected in run: " + self.dir) + return False + if not self.qe_process.run(envr): + print("Error detected in process: " + self.dir) + return False + return True + diff --git a/dmrdjenovich/simulation/__init__.py b/dmrdjenovich/simulation/__init__.py new file mode 100644 index 00000000..e69de29b diff --git a/dmrdjenovich/simulation/__init__.pyc b/dmrdjenovich/simulation/__init__.pyc new file mode 100644 index 00000000..2ab3b73f Binary files /dev/null and b/dmrdjenovich/simulation/__init__.pyc differ diff --git a/dmrdjenovich/simulation/qe_analysis.py b/dmrdjenovich/simulation/qe_analysis.py new file mode 100644 index 00000000..f0542edc --- /dev/null +++ b/dmrdjenovich/simulation/qe_analysis.py @@ -0,0 +1,20 @@ +import xml.etree.ElementTree as ET + +class QEAnalysis(object): + """ + Class containing standard methods for processing the output + of a Quantum Espresso simulation. + """ + + def __init__(self, src): + self.root = ET.parse(src).getroot() + + def get_energy(self): + """ + Returns an array of energies, each corresponding to an + ionic relaxation step in order of initial to final + geometry. + """ + raw = self.root.findall("output/total_energy/etot") + return [float(x.text) for x in raw] + diff --git a/dmrdjenovich/simulation/qe_analysis.pyc b/dmrdjenovich/simulation/qe_analysis.pyc new file mode 100644 index 00000000..46bd960d Binary files /dev/null and b/dmrdjenovich/simulation/qe_analysis.pyc differ diff --git a/dmrdjenovich/simulation/qe_error.py b/dmrdjenovich/simulation/qe_error.py new file mode 100644 index 00000000..324b9c5a --- /dev/null +++ b/dmrdjenovich/simulation/qe_error.py @@ -0,0 +1,22 @@ +from enum import Enum + +class QEError(Enum): + """ + Enum determining the error-state of an actual QuantumEspresso + simulation. + """ + + NO_ERROR = 1 + + DIR_EXISTS = 2 + CANT_CREATE_DIR = 3 + CANT_WRITE_INPUT_FILES = 4 + + SIM_DIR_DOES_NOT_EXIST = 5 + INSUFFICIENT_RESOURCES = 6 + NONZERO_PROCESS_EXIT = 7 + + UNABLE_TO_READ_OUTPUT = 8 + + + diff --git a/dmrdjenovich/simulation/qe_error.pyc b/dmrdjenovich/simulation/qe_error.pyc new file mode 100644 index 00000000..ece0dd9a Binary files /dev/null and b/dmrdjenovich/simulation/qe_error.pyc differ diff --git a/dmrdjenovich/simulation/qe_process.py b/dmrdjenovich/simulation/qe_process.py new file mode 100644 index 00000000..06c399f3 --- /dev/null +++ b/dmrdjenovich/simulation/qe_process.py @@ -0,0 +1,79 @@ +from computing.executable import Executable +from computing.resources import Resources +from qe_analysis import QEAnalysis +from qe_error import QEError +import xml.etree.ElementTree as ET +import os + +class QEProcess(Executable): + """ + Class that analyzes the outputs of a QuantumEspresso + simulation. + + Pertinent information is extracted from the raw + outputs and placed in a file called results.txt + + Various "events" can happen during the execution + represented by QEError. + + Override the handleError(...) method for custom + error handling. + + Override the getResults(...) method using functions + from QEAnalysis.py for custom results parsing. + """ + + req_resources = Resources(0, 1) + + def __init__(self, dir, spec): + self.dir = dir + self.spec = spec + self.error_state = QEError.NO_ERROR + self.stop_flag = False + self.return_flag = False + + def get_dir(self): + return self.dir + + def get_spec(self): + return self.spec + + def get_resources(self): + return QEProcess.req_resources + + def run(self, envr): + if not os.path.isdir(self.dir): + self.handle_error(QEError.SIM_DIR_DOES_NOT_EXIST) + if self.stop_flag: + return self.return_flag + + f_target = os.path.join(self.dir, + self.spec.dict["&CONTROL"].get("prefix", "pwscf") + ".xml") + if not os.path.exists(f_target): + self.handle_error(QEError.UNABLE_TO_READ_OUTPUT) + if self.stop_flag: + return self.return_flag + + # Maybe some future code for checking for errors in stdout ... + + analysis = QEAnalysis(f_target) + self.get_results(analysis) + + self.error_state = QEError.NO_ERROR + return True + + def get_results(self, analysis): + """ + Method stub meant to be overridden for custom analysis steps. + """ + return None + + def handle_error(self, error): + self.error_state = error + if error == QEError.SIM_DIR_DOES_NOT_EXIST: + print("Fatal Error: Sim Directory not found.") + print(self.dir) + self.stop_flag = True + self.return_flag = False + return + diff --git a/dmrdjenovich/simulation/qe_process.pyc b/dmrdjenovich/simulation/qe_process.pyc new file mode 100644 index 00000000..66f799b1 Binary files /dev/null and b/dmrdjenovich/simulation/qe_process.pyc differ diff --git a/dmrdjenovich/simulation/qe_run.py b/dmrdjenovich/simulation/qe_run.py new file mode 100644 index 00000000..fbf06207 --- /dev/null +++ b/dmrdjenovich/simulation/qe_run.py @@ -0,0 +1,97 @@ +from computing.executable import Executable +from computing.b_executable_p2 import BExecutableP2 +from qe_error import QEError +import os + +class QERun(BExecutableP2): + """ + Class responsible for actually calling the + QuantumEspresso executable from within a prepared + simulation folder. + + Various "events" can happen during the execution + represented by QEError. + + Override the handleError(...) method for custom + error handling. + """ + + PROCESSES_PER_NODE = 1 + + def __init__(self, dir, spec, input_file="input.txt"): + self.dir = dir + self.spec = spec + self.input_file = input_file + self.error_state = QEError.NO_ERROR + self.stop_flag = False + self.return_flag = False + + def get_resources(self): + return self.spec + + def get_shell_name(self): + return "bash" + + def get_shell_string(self): + """ + "mpirun -np " + \ + str(self.spec.get_nodes()*QERun.PROCESSES_PER_NODE) + \ + " pw.x -in " + \ + self.input_file + """ + return "java -jar /Users/david/Desktop/Update.jar ." + + + def get_std_out(self): + return os.path.join(self.dir, "stdout.txt") + + def get_std_err(self): + return os.path.join(self.dir, "stderr.txt") + + def get_working_dir(self): + return self.dir + + def run(self, envr): + if not os.path.isdir(self.dir): + self.handle_error(QEError.SIM_DIR_DOES_NOT_EXIST) + if self.stop_flag: + return self.return_flag + if envr.get_nodes() < self.spec.get_nodes() or \ + envr.get_time() != -1 and spec.get_time() != -1 and \ + envr.get_time() < spec.get_time(): + self.handle_error(QEError.INSUFFICIENT_RESOURCES) + if self.stop_flag: + return self.return_flag + result = super(QERun, self).run(envr) + if not result: + self.handle_error(QEError.NONZERO_PROCESS_EXIT) + if self.stop_flag: + return self.return_flag + self.error_state = QEError.NO_ERROR + return True + + def handle_error(self, error): + self.error_state = error + if error == QEError.SIM_DIR_DOES_NOT_EXIST: + print("Fatal Error: Sim Directory does not exist.") + print(self.dir) + self.stop_flag = True + self.return_flag = False + return + if error == QEError.INSUFFICIENT_RESOURCES: + print("Fatal Error: Process was not given sufficient resources.") + print(self.dir) + self.stop_flag = True + self.return_flag = False + return + if error == QEError.NONZERO_PROCESS_EXIT: + print("Fatal Error: Process had a non-zero exit value.") + print(self.dir) + self.stop_flag = True + self.return_flag = False + return + + + + + diff --git a/dmrdjenovich/simulation/qe_run.pyc b/dmrdjenovich/simulation/qe_run.pyc new file mode 100644 index 00000000..0873702b Binary files /dev/null and b/dmrdjenovich/simulation/qe_run.pyc differ diff --git a/dmrdjenovich/simulation/qe_setup.py b/dmrdjenovich/simulation/qe_setup.py new file mode 100644 index 00000000..53116b16 --- /dev/null +++ b/dmrdjenovich/simulation/qe_setup.py @@ -0,0 +1,76 @@ +from computing.executable import Executable +from computing.resources import Resources +from qe_error import QEError + +import os + +class QESetup(Executable): + """ + Class responsible for preparing a directory for a + QuantumEspresso simulation, called by QERun. + + Various "events" can happen during the execution + represented by QEError. + + Override the handleError(...) method for custom + error handling. + """ + + req_resources = Resources(0, -1) + + def __init__(self, dir, spec): + self.dir = dir + self.spec = spec + self.error_state = QEError.NO_ERROR + self.stop_flag = False + self.return_flag = False + + def get_dir(self): + return self.dir + + def get_spec(self): + return self.spec + + def get_resources(self): + return QESetup.req_resources + + def run(self, envr): + if os.path.isdir(self.dir): + self.handle_error(QEError.DIR_EXISTS) + if self.stop_flag: + return self.return_flag + + if not os.path.isdir(self.dir): + try: + os.path.mkdirs(self.dir) + except OSError as error: + self.handle_error(QEError.CANT_CREATE_DIR) + if self.stop_flag: + return self.return_flag + + spec_path = os.path.join(self.dir, "input.txt") + try: + self.spec.write_to_file(spec_path) + except IOError: + self.handle_error(QEError.CANT_WRITE_INPUT_FILES) + if self.stop_flag: + return self.return_flag + self.error_state = QEError.NO_ERROR + return True + + def handle_error(self, error): + self.error_state = error + if error == QEError.DIR_EXISTS: + return + if error == QEError.CANT_CREATE_DIR: + print("Fatal Error: Can't create the simulation directory.") + print(self.dir) + self.stop_flag = True + self.return_flag = True + return + if error == QEError.CANT_WRITE_INPUT_FILES: + print("Fatal Error: Can't write the input files.") + print(self.dir) + self.stop_flag = True + self.return_flag = True + return diff --git a/dmrdjenovich/simulation/qe_setup.pyc b/dmrdjenovich/simulation/qe_setup.pyc new file mode 100644 index 00000000..61856dc5 Binary files /dev/null and b/dmrdjenovich/simulation/qe_setup.pyc differ diff --git a/dmrdjenovich/simulation/qe_spec.py b/dmrdjenovich/simulation/qe_spec.py new file mode 100644 index 00000000..26562ecd --- /dev/null +++ b/dmrdjenovich/simulation/qe_spec.py @@ -0,0 +1,401 @@ +import math +import numpy as np + +class QESpec(object): + """ + Class giving complete info to specify a QuantumEspresso + + Exabyte + post-analysis run, alongside some helper methods. + """ + tokens = ["&CONTROL", "&SYSTEM", "&ELECTRONS", "&IONS", "&CELL", + "&FCP", "&RISM", "ATOMIC_SPECIES", "ATOMIC_POSITIONS", + "K_POINTS", "CELL_PARAMETERS", "OCCUPATIONS", + "CONSTRAINTS", "ATOMIC_VELOCITIES", "ATOMIC_FORCES", + "ADDITIONAL_K_POINTS", "SOLVENTS", "HUBBARD"] + + def __init__(self, dict): + """ + Given a dictionary mapping token -> dictionary / list + This mapped dictionary maps a series of key-value pairs + The list will be a series of properties + """ + self.dict = dict + + def clone(self): + """ + Creates a deep copy of the provided QESpec object. + """ + copy = {} + for token in QESpec.tokens: + copy[token] = self.dict[token].copy() + return QESpec(copy) + + def get_lattice_type(self): + """ + Returns the type of lattice specification used for this + simulation, an integer code. + """ + return int(self.dict["&SYSTEM"].get("ibrav", 0)) + + def get_lattice(self): + """ + Returns the generators of the lattice used for this simulation + as column vectors of 2-dimensional array. + Units are in angstroms ALWAYS + """ + BOHR_CONVERSION = 0.529177 + cell_type = int(self.dict["&SYSTEM"].get("ibrav", 0)) + cell_dim_1 = self.dict["&SYSTEM"].get("celldm(1)", None) + + if cell_type == 0: + SRC = self.dict.get("CELL_PARAMETERS", None) + if SRC is None: + raise Exception("Unable to parse lattice.") + if cell_dim_1 == "A": + factor = 1 + elif cell_dim_1 is not None: + factor = BOHR_CONVERSION*float(cell_dim_1) + else: + factor = BOHR_CONVERSION + if SRC[0] == "bohr": + factor = BOHR_CONVERSION + elif SRC[0] == "angstrom": + factor = 1 + generators = [] + generators.append([float(x)*factor for x in SRC[1].strip().split(" ")]) + generators.append([float(x)*factor for x in SRC[2].strip().split(" ")]) + generators.append([float(x)*factor for x in SRC[3].strip().split(" ")]) + return np.transpose(generators) + + if cell_dim_1 is None or cell_dim_1 == "A": + A = float(self.dict["&SYSTEM"]["A"]) + B = float(self.dict["&SYSTEM"]["B"]) + C = float(self.dict["&SYSTEM"]["C"]) + cell_dim_1 = A + cell_dim_2 = B/A + cell_dim_3 = C/A + cell_dim_4 = float(self.dict["&SYSTEM"]["cosAB"]) + cell_dim_5 = float(self.dict["&SYSTEM"]["cosAC"]) + cell_dim_6 = float(self.dict["&SYSTEM"]["cosBC"]) + elif cell_type != 0: + cell_dim_1 = float(cell_dim_1)*BOHR_CONVERSION + cell_dim_2 = float(self.dict["&SYSTEM"].get("celldm(2)", -1)) + cell_dim_3 = float(self.dict["&SYSTEM"].get("celldm(3)", -1)) + cell_dim_4 = float(self.dict["&SYSTEM"].get("celldm(4)", -1)) + cell_dim_5 = float(self.dict["&SYSTEM"].get("celldm(5)", -1)) + cell_dim_6 = float(self.dict["&SYSTEM"].get("celldm(6)", -1)) + else: + raise Exception("Unable to parse lattice") + + if cell_type == 1: + # SIMPLE CUBIC + a = cell_dim_1 + return [[a, 0, 0],[0, a, 0],[0, 0, a]] + if cell_type == 2: + # FACE-CENTERED-CUBIC + a = cell_dim_1 / 2 + return [[-a, 0, -a],[0, a, a],[a, a, 0]] + if cell_type == 3: + # BODY-CENTERED-CUBIC + a = cell_dim_1 / 2 + return [[a, -a, -a],[a, a, -a],[a, a, a]] + if cell_type == -3: + # BODY-CENTERED-CUBIC + a = cell_dim_1 / 2 + return [[-a, a, a],[a, -a, a],[a, a, -a]] + if cell_type == 4: + # PRIMITIVE-HEXAGONAL-TRIGONAL + a = cell_dim_1 + r = cell_dim_3 + return [[a, -a/2, 0],[0, a*sqrt(3)/2, 0],[0, 0, a*r]] + if cell_type == 5: + # RHOMBOHEDRAL-TRIGONAL + a = cell_dim_1 + c = cell_dim_4 + tx = sqrt((1-c)/2) + ty = sqrt((1-c)/6) + tz = sqrt((1+2*c)/3) + return [[a*tx, 0, -a*tx],[-a*ty, 2*a*ty, -a*ty],[a*tz, a*tz, a*tz]] + if cell_type == -5: + # RHOMBOHEDRAL-TRIGONAL + a = cell_dim_1 / sqrt(3) + c = cell_dim_4 + tx = sqrt((1-c)/2) + ty = sqrt((1-c)/6) + tz = sqrt((1+2*c)/3) + u = tz - 2*sqrt(2)*ty + v = tz + sqrt(2)*ty + return [[a*u, a*v, a*v], [a*v, a*u, a*v], [a*v, a*v, a*u]] + if cell_type == 6: + # PRIMITIVE-TETRAGONAL + a = cell_dim_1 + r = cell_dim_3 + return [[a, 0, 0], [0, a, 0], [0, 0, a*r]] + if cell_type == 7: + # BODY-CENTERED-TETRAGONAL + a = cell_dim_1 / 2 + r = cell_dim_3 + return [[a, a, -a], [-a, a, -a], [a*r, a*r, a*r]] + if cell_type == 8: + # PRIMITIVE-ORTHORHOMBIC + a = cell_dim_1 + r1 = cell_dim_2 + r2 = cell_dim_3 + return [[a, 0, 0], [0, a*r1, 0], [0, 0, a*r2]] + if cell_type == 9: + # BASE-CENTERED-ORTHORHOMBIC + a = cell_dim_1 + r1 = cell_dim_2 + r2 = cell_dim_3 + return [[a/2, -a/2, 0], [a*r1/2, a*r1/2, 0], [0, 0, a*r2]] + if cell_type == -9: + # BASE-CENTERED-ORTHORHOMBIC + a = cell_dim_1 + r1 = cell_dim_2 + r2 = cell_dim_3 + return [[a/2, a/2, 0], [-a*r1/2, a*r1/2, 0], [0, 0, a*r2]] + if cell_type == 91: + # BASE-CENTERED-ORTHORHOMBIC + a = cell_dim_1 + r1 = cell_dim_2 + r2 = cell_dim_3 + return [[a, 0, 0], [0, a*r1/2, a*r1/2], [0, -a*r2/2, a*r2/2]] + if cell_type == 10: + # FACE-CENTERED-ORTHORHOMBIC + a = cell_dim_1 + r1 = cell_dim_2 + r2 = cell_dim_3 + return [[a/2, a/2, 0], [0, a*r1/2, a*r1/2], [a*r2/2, 0, a*r2/2]] + if cell_type == 11: + # BODY-CENTERED-ORTHORHOMBIC + a = cell_dim_1 + r1 = cell_dim_2 + r2 = cell_dim_3 + return [[a/2, a*r1/2, a*r2/2], [-a/2, a*r1/2, a*r2/2], [-a/2, -a*r1/2, a*r2/2]] + if cell_type == 12: + # PRIMITIVE-MONOCLINIC + a = cell_dim_1 + r1 = cell_dim_2 + r2 = cell_dim_3 + angle = math.acos(cell_dim_4) + return [[a, a*r1*math.cos(angle), 0], [0, a*r1*math.sin(angle), 0], [0, 0, a*r2]] + if cell_type == -12: + # PRIMITIVE-MONOCLINIC + a = cell_dim_1 + r1 = cell_dim_2 + r2 = cell_dim_3 + angle = math.acos(cell_dim_5) + return [[a, 0, a*r2*math.cos(angle)], [0, a*r1, 0], [0, 0, a*r2*math.sin(angle)]] + if cell_type == 13: + # BASE-CENTERED-MONOCLINIC + a = cell_dim_1 + r1 = cell_dim_2 + r2 = cell_dim_3 + angle = math.acos(cell_dim_4) + return [[a/2, a*r1*math.cos(angle), a/2], [0, a*r1*math.sin(gamma), 0], [-a*r2/2, 0, a*r2/2]] + if cell_type == -13: + # BASE-CENTERED-MONOCLINIC + a = cell_dim_1 + r1 = cell_dim_2 + r2 = cell_dim_3 + angle = math.acos(cell_dim_5) + return [[a/2, -a/2, a*r2*math.cos(angle)], [a*r1/2, a*r1/2, 0], [0, 0, a*r2*math.sin(angle)]] + if cell_type == 14: + # TRICLINIC + a = cell_dim_1 + r1 = cell_dim_2 + r2 = cell_dim_3 + alpha = math.acos(cell_dim_4) + beta = math.acos(cell_dim_5) + gamma = math.acos(cell_dim_6) + return [[a, a*r1*math.cos(gamma), a*r2*math.cos(beta)], + [0, a*r1*math.sin(gamma), a*r2*(math.cos(alpha) - math.cos(beta)*math.cos(gamma))/math.sin(gamma)], + [0, 0, a*r2*sqrt(1 + 2*math.cos(alpha)*math.cos(beta)*math.cos(gamma) - math.cos(alpha**2 - math.cos(beta)**2 - math.cos(gamma)**2)/math.sin(gamma))]] + + def set_lattice(self, generators): + """ + Sets the generators of the lattice used for this simulation + passed in as column vectors of a 2-dimensional array. + Units are in angstroms ALWAYS + """ + self.dict["&SYSTEM"]["ibrav"] = "0" + self.dict["&SYSTEM"]["celldm(1)"] = "A" + build = [] + self.dict["CELL_PARAMETERS"] = build + build[0] = "angstrom" + for i in range(0, len(generators)): + for j in range(0, len(generators)): + build[i] += str(generators[j][i]) + " " + + def get_species(self): + pass + + def set_species(self, species): + pass + + def get_positions(self): + """ + Returns the atomic motif in relative coordinates + of the crystal [[species],[positions]]. + Positions are arranged as column vectors of a + matrix. + """ + SRC = self.dict["ATOMIC_POSITIONS"] + if SRC[0] == "alat": + raise Exception("Not yet implemented.") + if SRC[0] == "crystal_sg": + raise Exception("Not yet implemented.") + + species = [] + loc = [] + for i in range(1, len(SRC)): + tokens = SRC[i].strip().split(" ") + species.append(tokens[0]) + loc.append([float(x) for x in tokens[1:]]) + loc = list(np.transpose(loc)) + for i in range(0, len(loc)): + loc[i] = list(loc[i]) + if SRC[0] == "crystal": + return [species, loc] + + mult = np.linalg.inv(self.get_lattice()) + loc = np.matmul(mult, loc) + loc = list(loc) + for i in range(0, len(loc)): + loc[i] = list(loc[i]) + if SRC[0] == "angstrom": + return [species, loc] + BOHR_CONVERSION = 0.529177 + if SRC[0] == "bohr": + for i in range(0, len(loc)): + for j in range(0, len(loc[i])): + loc[i][j] *= BOHR_CONVERSION + return [species, loc] + + def set_positions(self, species, positions): + """ + Sets the atomic motif in relative coordinates + of the crystal, positions are specified as + column vectors. + """ + SRC = [] + self.dict["ATOMIC_POSITIONS"] = SRC + SRC[0] = "crystal" + transp = np.transpose(positions) + for i in range(0, len(species)): + SRC[i+1] = species[i] + " " + " ".join((str(transp[i][x]) for x in range(0, len(transp[i])))) + + def get_encut(self): + """ + Returns the planewave energy cutoff of the provided + QESpec object. + """ + chunk = self.dict["&SYSTEM"] + float(chunk.get("ecutwfc")) + + def set_encut(self, encut): + """ + MUTATES this QESpec object with the provided planewave + energy cutoff. + """ + chunk = self.dict["&SYSTEM"] + chunk["ecutwfc"] = str(encut) + + def get_k_points(self): + """ + Assuming automatic k-point generation, + Returns a list of integers giving the number of k-points + """ + SRC = self.dict["K_POINTS"] + if SRC[0] != "automatic": + raise Exception("Parsing of these kpoints not yet implemented") + return [int(x) for x in SRC[1].strip().split(" ")] + + def set_k_points(self, kpts): + """ + Assuming automatic k-point generation, + MUTATES this QESpec with the provided k-point numbers + """ + build = [] + self.dict["K_POINTS"] = build + build.append("automatic") + build.append("") + for kpt in kpts: + build[1] += str(kpt) + " " + build[1].strip() + + @staticmethod + def parse_file(file): + """ + Given a filepath (str) containing the simulation input + parameters, constructs a corresponding QESpec object. + """ + active = None + qe_dict = {} + with open(file, "r") as f: + lines = f.readlines() + for line in lines: + + line = line.strip() + if len(line) == 0: + continue + if line == "/": + continue + if "!" in line: + continue + line = line.replace(",", "") + line = line.replace("'", "") + line = line.replace("\"", "") + + token_line = False + if not "=" in line: + for t in QESpec.tokens: + if t in line.upper(): + if "&" in t: + active = {} + qe_dict[t] = active + else: + active = [] + qe_dict[t] = active + args = line.split(" ") + if len(args) > 1: + active.append(args[1]) + token_line = True + + if token_line: + continue + + if "=" in line: + parts = line.split("=") + active[parts[0]] = parts[1] + else: + active.append(line) + + return QESpec(qe_dict) + + def write_to_file(self, dest): + """ + Given a destination filepath (str), writes the appropriate + input file corresponding to this QESpec. + """ + with open(dest, "w") as f: + for token in QESpec.tokens: + if not token in self.dict.keys(): + continue + vals = self.dict[token] + if "&" in token: + f.write(token + "\n") + f.writelines(map(lambda val : val[0] + "=" + val[1] + "\n", vals.items())) + f.write("/\n") + else: + if " " not in vals[0]: + f.write(token + " " + vals[0] + "\n") + f.writelines(vals[1:]) + f.write("\n") + else: + f.write(token + "\n") + f.writelines(vals) + f.write("\n") + + + + diff --git a/dmrdjenovich/simulation/qe_spec.pyc b/dmrdjenovich/simulation/qe_spec.pyc new file mode 100644 index 00000000..fae1e530 Binary files /dev/null and b/dmrdjenovich/simulation/qe_spec.pyc differ diff --git a/dmrdjenovich/simulation/simulation.pyc b/dmrdjenovich/simulation/simulation.pyc new file mode 100644 index 00000000..56306be9 Binary files /dev/null and b/dmrdjenovich/simulation/simulation.pyc differ diff --git a/dmrdjenovich/testing.py b/dmrdjenovich/testing.py new file mode 100644 index 00000000..ed583bbd --- /dev/null +++ b/dmrdjenovich/testing.py @@ -0,0 +1,10 @@ +from computing import resources +from energy_convergence import EnergyConvergence + +dir = "/Users/david/Documents/Internship/Mat3ra/rewotes/dmrdjenovich/example/static-beta-tin" +encut = 11.1 +thresh = 0.001 +rsx = resources.Resources(1, -1) + +conv = EnergyConvergence(dir, encut, thresh, rsx) +conv.run(rsx) diff --git a/dmrdjenovich/testing.pyc b/dmrdjenovich/testing.pyc new file mode 100644 index 00000000..e0220df6 Binary files /dev/null and b/dmrdjenovich/testing.pyc differ