From 797b6ffc649635651d10db390f0df1dab5819759 Mon Sep 17 00:00:00 2001 From: Yantao Xia Date: Fri, 24 Mar 2023 13:56:03 -0700 Subject: [PATCH 01/15] issue_1: established code structure --- xyttyxy/.gitignore | 1 + xyttyxy/Convergence-Tracker.md | 37 ++++++++++++++++++++++++++ xyttyxy/calculation.py | 34 ++++++++++++++++++++++++ xyttyxy/convergence_tracker.py | 44 +++++++++++++++++++++++++++++++ xyttyxy/driver.py | 12 +++++++++ xyttyxy/error_metric.py | 48 ++++++++++++++++++++++++++++++++++ 6 files changed, 176 insertions(+) create mode 100644 xyttyxy/.gitignore create mode 100644 xyttyxy/Convergence-Tracker.md create mode 100644 xyttyxy/calculation.py create mode 100644 xyttyxy/convergence_tracker.py create mode 100644 xyttyxy/driver.py create mode 100644 xyttyxy/error_metric.py diff --git a/xyttyxy/.gitignore b/xyttyxy/.gitignore new file mode 100644 index 00000000..adbb97d2 --- /dev/null +++ b/xyttyxy/.gitignore @@ -0,0 +1 @@ +data/ \ No newline at end of file diff --git a/xyttyxy/Convergence-Tracker.md b/xyttyxy/Convergence-Tracker.md new file mode 100644 index 00000000..cbd01009 --- /dev/null +++ b/xyttyxy/Convergence-Tracker.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/xyttyxy/calculation.py b/xyttyxy/calculation.py new file mode 100644 index 00000000..2e1a4697 --- /dev/null +++ b/xyttyxy/calculation.py @@ -0,0 +1,34 @@ + +from abc import ABC + +class Calculation(ABC): + @abstractmethod + def __init__(self, attribute, **kwargs): + self.attribute = attribute + pass + + @property + def raw_value(self): + if self.attribute == 'etotal': + return self.energy + elif self.attribute == 'forces': + return self.forces + +class VaspCalculation(Calculation): + def __init__(self, attribute, **kwargs): + Calculation.__init__(self, attribute) + + from ase.calculators.vasp import Vasp + if 'path' in kwargs.keys(): + # finished benchmark calculation + self.atoms = Vasp(restart=True, directory=path).get_atoms() + elif 'calculator' in kwargs.keys(): + # calculation not yet performed + self.atoms = calc.get_atoms() + + self.energy = self.atoms.get_potential_energy() + self.forces = self.atoms.get_forces() + + +class QuantumEspressoCalculation(Calculation): + diff --git a/xyttyxy/convergence_tracker.py b/xyttyxy/convergence_tracker.py new file mode 100644 index 00000000..60ae8e52 --- /dev/null +++ b/xyttyxy/convergence_tracker.py @@ -0,0 +1,44 @@ +from abc import ABC + +class ConvergenceTracker(ABC): + """Holds a bunch of calculations + + Parameters: + ---------- + parameter: str + the parameter to converge (e.g. k-points, encut, etc.) + + atoms: ase.atoms.Atoms object + the material to use + + conv_property: str + the error metric to use (e.g. total energy, lattice constant, etc.) + """ + @abstractmethod + def __init__(self, atoms, conv_property): + """Constructor; should initialize the series of calculations + but not start them. Must be overriden + """ + self.atoms = atoms + if conv_property == 'etotal': + self.error_metric = ErrorMetricScalar() + elif conv_property == 'phonons': + self.error_metric = ErrorMetricVector() + + def run_calcs(self, parameter): + + +class KpointConvergenceTracker(ConvergenceTracker): + def __init__(self, atoms, conv_property): + ConvergenceTracker.__init__(self, atoms, conv_property) + + # initialize a series of calculations, + # setting attribute to 'etotal' + + + +class PwCutoffConvergenceTracker(ConvergenceTracker): + def __init__(self, atoms, conv_property): + ConvergenceTracker.__init__(self, atoms, conv_property) + raise NotImplementedError + diff --git a/xyttyxy/driver.py b/xyttyxy/driver.py new file mode 100644 index 00000000..e81be906 --- /dev/null +++ b/xyttyxy/driver.py @@ -0,0 +1,12 @@ +from convergence_tracker import KpointConvergenceTracker +from ase.io import read + + +if __name__ == '__main__': + path = 'data' + atoms = read(f'{path}/POSCAR') + tracker = KpointConvergenceTracker(atoms, 'etotal', 400) + tracker.run_calcs() + tracker.plot_results() + + diff --git a/xyttyxy/error_metric.py b/xyttyxy/error_metric.py new file mode 100644 index 00000000..1ec66f4d --- /dev/null +++ b/xyttyxy/error_metric.py @@ -0,0 +1,48 @@ +from abc import ABC + +class ErrorMetric(ABC): + """Abstract class for error metric""" + def __init__(self, **kwargs): + if 'fractional' in kwargs.keys(): + self.fractional = kwargs['fractional'] + else: + self.fractional = False + + @property + @abstractmethod + def error(self, calc_0, calc_1): + raise + + +class ErrorMetricScalar(ErrorMetric): + """Error metric using a scalar number, e.g. total energy""" + def __init__(self, **kwargs): + ErrorMetric.__init__(self, **kwargs) + + def error(self, calc_0, calc_1): + e0 = calc_0.raw_value + e1 = calc_1.raw_value + en_diff = abs(e0 - e1) + + if self.fractional: + return en_diff / e0 + else: + return en_diff + + +class ErrorMetricVector(ErrorMetric): + """Error metric using a vector, e.g. phonon frequencies""" + def __init__(self, **kwargs): + ErrorMetric.__init__(self, **kwargs) + + def error(self, calc_0, calc_1): + raise NotImplementedError + + +class ErrorMetricMatrix(ErrorMetric): + """Error metric using a matrix, e.g. x,y,z forces on atoms""" + def __init__(self, **kwargs): + ErrorMetric.__init__(self, **kwargs) + + def error(self, calc_0, calc_1) + raise NotImplementedError From 229d4a4308195b5dc330b1405f5cac88c473cc50 Mon Sep 17 00:00:00 2001 From: Yantao Xia Date: Fri, 24 Mar 2023 19:08:19 -0700 Subject: [PATCH 02/15] Code structure stablized 1. added argument parsing for the driver 2. eliminated all internal strings literals for branching, switched to enumerator --- xyttyxy/.gitignore | 3 +- xyttyxy/calculation.py | 2 +- xyttyxy/convergence_tracker.py | 41 ++++++++++++++------- xyttyxy/driver.py | 66 +++++++++++++++++++++++++++++++--- xyttyxy/error_metric.py | 23 +++++++----- xyttyxy/utils.py | 27 ++++++++++++++ 6 files changed, 134 insertions(+), 28 deletions(-) create mode 100644 xyttyxy/utils.py diff --git a/xyttyxy/.gitignore b/xyttyxy/.gitignore index adbb97d2..fd8e23e7 100644 --- a/xyttyxy/.gitignore +++ b/xyttyxy/.gitignore @@ -1 +1,2 @@ -data/ \ No newline at end of file +data/ +__pycache__/ \ No newline at end of file diff --git a/xyttyxy/calculation.py b/xyttyxy/calculation.py index 2e1a4697..b2202d62 100644 --- a/xyttyxy/calculation.py +++ b/xyttyxy/calculation.py @@ -28,7 +28,7 @@ def __init__(self, attribute, **kwargs): self.energy = self.atoms.get_potential_energy() self.forces = self.atoms.get_forces() - + class QuantumEspressoCalculation(Calculation): diff --git a/xyttyxy/convergence_tracker.py b/xyttyxy/convergence_tracker.py index 60ae8e52..86a27fd1 100644 --- a/xyttyxy/convergence_tracker.py +++ b/xyttyxy/convergence_tracker.py @@ -1,4 +1,6 @@ -from abc import ABC +from abc import ABC, abstractmethod +from error_metric import ErrorMetricScalar, ErrorMetricVector, ErrorMetricMatrix +from utils import PeriodicDftPackages, ConvergenceProperty, ConvergenceParameter class ConvergenceTracker(ABC): """Holds a bunch of calculations @@ -7,38 +9,51 @@ class ConvergenceTracker(ABC): ---------- parameter: str the parameter to converge (e.g. k-points, encut, etc.) - + atoms: ase.atoms.Atoms object the material to use conv_property: str the error metric to use (e.g. total energy, lattice constant, etc.) """ + @abstractmethod - def __init__(self, atoms, conv_property): + def __init__(self, atoms, conv_property, package = PeriodicDftPackages.VASP, cutoff = 400, eps = 1e-2, **kwargs): """Constructor; should initialize the series of calculations but not start them. Must be overriden """ self.atoms = atoms - if conv_property == 'etotal': + if conv_property == ConvergenceProperty.total_energy: self.error_metric = ErrorMetricScalar() - elif conv_property == 'phonons': + elif conv_property == ConvergenceProperty.phonon_modes: self.error_metric = ErrorMetricVector() + + self.package = package + self.cutoff = cutoff + self.eps = eps + + # less important parameters + defined_params = ('max_trials') + for key in defined_params: + if key in kwargs: + setattr(self, key, kwargs[key]) + + def setup_calcs(self): + if self.package == PeriodicDftPackages.VASP: + pass def run_calcs(self, parameter): + pass - -class KpointConvergenceTracker(ConvergenceTracker): - def __init__(self, atoms, conv_property): - ConvergenceTracker.__init__(self, atoms, conv_property) - # initialize a series of calculations, +class KpointConvergenceTracker(ConvergenceTracker): + def __init__(self, atoms, conv_property, **kwargs): + ConvergenceTracker.__init__(self, atoms, conv_property, **kwargs) + # initialize a series of calculations # setting attribute to 'etotal' - - + class PwCutoffConvergenceTracker(ConvergenceTracker): def __init__(self, atoms, conv_property): ConvergenceTracker.__init__(self, atoms, conv_property) raise NotImplementedError - diff --git a/xyttyxy/driver.py b/xyttyxy/driver.py index e81be906..f9080e96 100644 --- a/xyttyxy/driver.py +++ b/xyttyxy/driver.py @@ -1,11 +1,69 @@ -from convergence_tracker import KpointConvergenceTracker +from convergence_tracker import KpointConvergenceTracker, PwCutoffConvergenceTracker from ase.io import read +import argparse +from utils import * if __name__ == '__main__': - path = 'data' - atoms = read(f'{path}/POSCAR') - tracker = KpointConvergenceTracker(atoms, 'etotal', 400) + # read string input and convert everything to objects + parser = argparse.ArgumentParser() + parser.add_argument('path') # positional + parser.add_argument('-p', '--package', default = 'vasp') + parser.add_argument('-c', '--cutoff', default = 400) + parser.add_argument('-k', '--kpoints', default = '[3,3,3]') + parser.add_argument('--convergence_property', default = 'etotal') + + parser.add_argument('--convergence_parameter', default = 'kpoints') + + args = parser.parse_args() + + path = args.path + try: + package = PeriodicDftPackages[args.package] + except KeyError: + print(f'{args.package} is not a supported periodic DFT package') + graceful_exit() + + try: + convergence_property = ConvergenceProperty[args.convergence_property] + except KeyError: + print(f'{args.convergence_property} is not a supported convergence property') + graceful_exit() + + try: + convergence_parameter = ConvergenceParameter[args.convergence_parameter] + except KeyError: + print(f'{args.convergence_parameter} is not a supported convergence parameter') + graceful_exit() + + try: + atoms = read(f'{path}/POSCAR') + # try a couple of other formats + except FileNotFoundError: + print(f'{path} does not contain a supported structure file') + graceful_exit() + + # switch on the convergence parameter for which convergence tracker to build + if convergence_parameter == ConvergenceParameter.kpoints: + cutoff = args.cutoff + tracker = KpointConvergenceTracker(atoms, convergence_property, + package = package, + cutoff = cutoff) + + elif convergence_parameter == ConvergenceParameter.encut: + # not implemented just as an example + try: + kpoints = [int(k) for k in args.kpoints[1:-1].split(',')] + assert len(kpoints) == 3 + except (ValueError, AssertionError): + print(f'invalid kpoints supplied: {args.kpoints}') + graceful_exit() + + tracker = PwCutoffConvergenceTracker(atoms, convergence_property, + package = package, + kpoints = kpoints) + + tracker.run_calcs() tracker.plot_results() diff --git a/xyttyxy/error_metric.py b/xyttyxy/error_metric.py index 1ec66f4d..177b4c78 100644 --- a/xyttyxy/error_metric.py +++ b/xyttyxy/error_metric.py @@ -1,21 +1,24 @@ -from abc import ABC +from abc import ABC, abstractmethod + class ErrorMetric(ABC): """Abstract class for error metric""" + def __init__(self, **kwargs): - if 'fractional' in kwargs.keys(): - self.fractional = kwargs['fractional'] + if "fractional" in kwargs.keys(): + self.fractional = kwargs["fractional"] else: self.fractional = False - + @property @abstractmethod def error(self, calc_0, calc_1): - raise + raise class ErrorMetricScalar(ErrorMetric): """Error metric using a scalar number, e.g. total energy""" + def __init__(self, **kwargs): ErrorMetric.__init__(self, **kwargs) @@ -23,7 +26,7 @@ def error(self, calc_0, calc_1): e0 = calc_0.raw_value e1 = calc_1.raw_value en_diff = abs(e0 - e1) - + if self.fractional: return en_diff / e0 else: @@ -32,17 +35,19 @@ def error(self, calc_0, calc_1): class ErrorMetricVector(ErrorMetric): """Error metric using a vector, e.g. phonon frequencies""" + def __init__(self, **kwargs): ErrorMetric.__init__(self, **kwargs) def error(self, calc_0, calc_1): raise NotImplementedError - + class ErrorMetricMatrix(ErrorMetric): """Error metric using a matrix, e.g. x,y,z forces on atoms""" + def __init__(self, **kwargs): ErrorMetric.__init__(self, **kwargs) - def error(self, calc_0, calc_1) - raise NotImplementedError + def error(self, calc_0, calc_1): + raise NotImplementedError diff --git a/xyttyxy/utils.py b/xyttyxy/utils.py new file mode 100644 index 00000000..1df23c7c --- /dev/null +++ b/xyttyxy/utils.py @@ -0,0 +1,27 @@ +from enum import Enum + + +class PeriodicDftPackages(Enum): + VASP = 'vasp' + vasp = 'vasp' + Vasp = 'vasp' + qe = 'qe' + QE = 'qe' + QuantumEspresso = 'qe' + quantumespresso = 'qe' + + +class ConvergenceProperty(Enum): + etotal = 'total_energy' + force = 'force' + phonon_modes = 'phonon_modes' + + +class ConvergenceParameter(Enum): + kpoints = 'kpoints' + encut = 'encut' + + +def graceful_exit(): + print('aborting program') + exit() From 14cb0973fef7111edc4f4f43b2316578082ab2fd Mon Sep 17 00:00:00 2001 From: Yantao Xia Date: Sat, 25 Mar 2023 00:25:38 -0700 Subject: [PATCH 03/15] Created input structure reader and calculation setup reader (vasp only) --- xyttyxy/calculation.py | 41 ++++++++++--------- xyttyxy/convergence_tracker.py | 73 ++++++++++++++++++++++++++++------ xyttyxy/driver.py | 17 ++------ xyttyxy/utils.py | 1 + 4 files changed, 88 insertions(+), 44 deletions(-) diff --git a/xyttyxy/calculation.py b/xyttyxy/calculation.py index b2202d62..3d1add4e 100644 --- a/xyttyxy/calculation.py +++ b/xyttyxy/calculation.py @@ -1,34 +1,37 @@ - from abc import ABC +from utils import graceful_exit + class Calculation(ABC): @abstractmethod - def __init__(self, attribute, **kwargs): - self.attribute = attribute - pass + def __init__(self, conv_property, path, **kwargs): + self.conv_property = conv_property + self.path = path @property def raw_value(self): - if self.attribute == 'etotal': + if self.conv_property == ConvergenceProperty.etotal: return self.energy - elif self.attribute == 'forces': + elif self.conv_property == ConvergenceProperty.force: return self.forces + class VaspCalculation(Calculation): - def __init__(self, attribute, **kwargs): - Calculation.__init__(self, attribute) - + def __init__(self, conv_property, path=None, calculator=None, **kwargs): + Calculation.__init__(self, conv_property, path, **kwargs) + from ase.calculators.vasp import Vasp - if 'path' in kwargs.keys(): - # finished benchmark calculation - self.atoms = Vasp(restart=True, directory=path).get_atoms() - elif 'calculator' in kwargs.keys(): - # calculation not yet performed - self.atoms = calc.get_atoms() + + if path: + calc = Vasp() + try: + calc.read_incar(filename=f"{self.path}/INCAR") + except FileNotFoundError: + print(f"No INCAR exists at path {self.path} specified") + graceful_exit() + + elif calculator: + calc = calculator self.energy = self.atoms.get_potential_energy() self.forces = self.atoms.get_forces() - - -class QuantumEspressoCalculation(Calculation): - diff --git a/xyttyxy/convergence_tracker.py b/xyttyxy/convergence_tracker.py index 86a27fd1..a2c9de0b 100644 --- a/xyttyxy/convergence_tracker.py +++ b/xyttyxy/convergence_tracker.py @@ -1,4 +1,7 @@ +import numpy as np +import os from abc import ABC, abstractmethod +from ase.io import read from error_metric import ErrorMetricScalar, ErrorMetricVector, ErrorMetricMatrix from utils import PeriodicDftPackages, ConvergenceProperty, ConvergenceParameter @@ -18,16 +21,18 @@ class ConvergenceTracker(ABC): """ @abstractmethod - def __init__(self, atoms, conv_property, package = PeriodicDftPackages.VASP, cutoff = 400, eps = 1e-2, **kwargs): + def __init__(self, path, conv_property, package = PeriodicDftPackages.VASP, cutoff = 400, eps = 1e-2, **kwargs): """Constructor; should initialize the series of calculations but not start them. Must be overriden """ - self.atoms = atoms - if conv_property == ConvergenceProperty.total_energy: + + if conv_property == ConvergenceProperty.etotal: self.error_metric = ErrorMetricScalar() elif conv_property == ConvergenceProperty.phonon_modes: self.error_metric = ErrorMetricVector() - + + self.conv_property = conv_property + self.path = path self.package = package self.cutoff = cutoff self.eps = eps @@ -37,23 +42,67 @@ def __init__(self, atoms, conv_property, package = PeriodicDftPackages.VASP, cut for key in defined_params: if key in kwargs: setattr(self, key, kwargs[key]) + + self.read_structure() + + def read_structure(self): + """Initialize structure. + """ + supported_formats = ['POSCAR', 'CONTCAR', 'poscar', '.vasp', '.cif', + '.xyz'] + files = [f for f in os.listdir(self.path) if os.path.isfile(os.path.join(self.path, f))] + supported_files = [f for f in files if any([s in f for s in supported_formats])] + assert len(supported_files) > 0, f'{path} does not contain a supported structure file' + file_to_read = supported_files[0] + if len(supported_files): + print(f'Warning: more than one supported files found! Reading the first one: {file_to_read}') + atoms = read(os.path.join(self.path, file_to_read), index=':') + + if len(atoms) > 1: + print(f'Warning: structure file {file_to_read} has multiple structures, picking the first one.') + atoms = atoms[0] + + def read_input(self): + """initialize other calculation parameters + """ + if self.package == PeriodicDftPackages.vasp: + self.reference_calc = VaspCalculation(self.converge_property, path = self.path) + @abstractmethod def setup_calcs(self): - if self.package == PeriodicDftPackages.VASP: - pass + pass def run_calcs(self, parameter): pass class KpointConvergenceTracker(ConvergenceTracker): - def __init__(self, atoms, conv_property, **kwargs): - ConvergenceTracker.__init__(self, atoms, conv_property, **kwargs) + def __init__(self, path, conv_property, **kwargs): + ConvergenceTracker.__init__(self, path, conv_property, **kwargs) # initialize a series of calculations # setting attribute to 'etotal' - - + + def setup_calcs(self): + cell_lengths = self.atoms.cell.cellpar()[0:3] + min_ka = 10 + max_ka = 80 + num_ka = 10 + + # loop over ka values. + ks = [] + for ka in np.linspace(min_ka, max_ka, 10): + k = [] + for axis_length in cell_lengths: + k.append(int(ka / axis_length)) + + # if already in the set do not add + if len(ks) > 0 and k == ks[-1]: + continue + + ks.append(k) + print(ks) + class PwCutoffConvergenceTracker(ConvergenceTracker): - def __init__(self, atoms, conv_property): - ConvergenceTracker.__init__(self, atoms, conv_property) + def __init__(self, path, conv_property): + ConvergenceTracker.__init__(self, path, conv_property) raise NotImplementedError diff --git a/xyttyxy/driver.py b/xyttyxy/driver.py index f9080e96..eab36a5d 100644 --- a/xyttyxy/driver.py +++ b/xyttyxy/driver.py @@ -36,17 +36,10 @@ print(f'{args.convergence_parameter} is not a supported convergence parameter') graceful_exit() - try: - atoms = read(f'{path}/POSCAR') - # try a couple of other formats - except FileNotFoundError: - print(f'{path} does not contain a supported structure file') - graceful_exit() - # switch on the convergence parameter for which convergence tracker to build if convergence_parameter == ConvergenceParameter.kpoints: cutoff = args.cutoff - tracker = KpointConvergenceTracker(atoms, convergence_property, + tracker = KpointConvergenceTracker(path, convergence_property, package = package, cutoff = cutoff) @@ -59,12 +52,10 @@ print(f'invalid kpoints supplied: {args.kpoints}') graceful_exit() - tracker = PwCutoffConvergenceTracker(atoms, convergence_property, + tracker = PwCutoffConvergenceTracker(path, convergence_property, package = package, kpoints = kpoints) - - + tracker.setup_calcs() + exit() tracker.run_calcs() tracker.plot_results() - - diff --git a/xyttyxy/utils.py b/xyttyxy/utils.py index 1df23c7c..00e16e89 100644 --- a/xyttyxy/utils.py +++ b/xyttyxy/utils.py @@ -25,3 +25,4 @@ class ConvergenceParameter(Enum): def graceful_exit(): print('aborting program') exit() + From 928253c0ae6e8b1de922d87416f7c8e65eb5f317 Mon Sep 17 00:00:00 2001 From: Yantao Xia Date: Sat, 25 Mar 2023 00:28:26 -0700 Subject: [PATCH 04/15] formatting changes --- xyttyxy/calculation.py | 2 +- xyttyxy/convergence_tracker.py | 65 ++++++++++++++++++++++------------ xyttyxy/driver.py | 42 +++++++++++----------- xyttyxy/utils.py | 29 ++++++++------- 4 files changed, 78 insertions(+), 60 deletions(-) diff --git a/xyttyxy/calculation.py b/xyttyxy/calculation.py index 3d1add4e..53bf39ac 100644 --- a/xyttyxy/calculation.py +++ b/xyttyxy/calculation.py @@ -29,7 +29,7 @@ def __init__(self, conv_property, path=None, calculator=None, **kwargs): except FileNotFoundError: print(f"No INCAR exists at path {self.path} specified") graceful_exit() - + elif calculator: calc = calculator diff --git a/xyttyxy/convergence_tracker.py b/xyttyxy/convergence_tracker.py index a2c9de0b..3f0e0d48 100644 --- a/xyttyxy/convergence_tracker.py +++ b/xyttyxy/convergence_tracker.py @@ -5,6 +5,7 @@ from error_metric import ErrorMetricScalar, ErrorMetricVector, ErrorMetricMatrix from utils import PeriodicDftPackages, ConvergenceProperty, ConvergenceParameter + class ConvergenceTracker(ABC): """Holds a bunch of calculations @@ -21,11 +22,19 @@ class ConvergenceTracker(ABC): """ @abstractmethod - def __init__(self, path, conv_property, package = PeriodicDftPackages.VASP, cutoff = 400, eps = 1e-2, **kwargs): + def __init__( + self, + path, + conv_property, + package=PeriodicDftPackages.VASP, + cutoff=400, + eps=1e-2, + **kwargs, + ): """Constructor; should initialize the series of calculations but not start them. Must be overriden """ - + if conv_property == ConvergenceProperty.etotal: self.error_metric = ErrorMetricScalar() elif conv_property == ConvergenceProperty.phonon_modes: @@ -38,35 +47,44 @@ def __init__(self, path, conv_property, package = PeriodicDftPackages.VASP, cuto self.eps = eps # less important parameters - defined_params = ('max_trials') + defined_params = "max_trials" for key in defined_params: if key in kwargs: setattr(self, key, kwargs[key]) - + self.read_structure() def read_structure(self): - """Initialize structure. - """ - supported_formats = ['POSCAR', 'CONTCAR', 'poscar', '.vasp', '.cif', - '.xyz'] - files = [f for f in os.listdir(self.path) if os.path.isfile(os.path.join(self.path, f))] + """Initialize structure.""" + supported_formats = ["POSCAR", "CONTCAR", "poscar", ".vasp", ".cif", ".xyz"] + files = [ + f + for f in os.listdir(self.path) + if os.path.isfile(os.path.join(self.path, f)) + ] supported_files = [f for f in files if any([s in f for s in supported_formats])] - assert len(supported_files) > 0, f'{path} does not contain a supported structure file' + assert ( + len(supported_files) > 0 + ), f"{path} does not contain a supported structure file" file_to_read = supported_files[0] if len(supported_files): - print(f'Warning: more than one supported files found! Reading the first one: {file_to_read}') - atoms = read(os.path.join(self.path, file_to_read), index=':') - + print( + f"Warning: more than one supported files found! Reading the first one: {file_to_read}" + ) + atoms = read(os.path.join(self.path, file_to_read), index=":") + if len(atoms) > 1: - print(f'Warning: structure file {file_to_read} has multiple structures, picking the first one.') + print( + f"Warning: structure file {file_to_read} has multiple structures, picking the first one." + ) atoms = atoms[0] def read_input(self): - """initialize other calculation parameters - """ + """initialize other calculation parameters""" if self.package == PeriodicDftPackages.vasp: - self.reference_calc = VaspCalculation(self.converge_property, path = self.path) + self.reference_calc = VaspCalculation( + self.converge_property, path=self.path + ) @abstractmethod def setup_calcs(self): @@ -81,27 +99,28 @@ def __init__(self, path, conv_property, **kwargs): ConvergenceTracker.__init__(self, path, conv_property, **kwargs) # initialize a series of calculations # setting attribute to 'etotal' - + def setup_calcs(self): cell_lengths = self.atoms.cell.cellpar()[0:3] min_ka = 10 max_ka = 80 num_ka = 10 - - # loop over ka values. + + # loop over ka values. ks = [] for ka in np.linspace(min_ka, max_ka, 10): k = [] for axis_length in cell_lengths: k.append(int(ka / axis_length)) - + # if already in the set do not add if len(ks) > 0 and k == ks[-1]: continue - + ks.append(k) print(ks) - + + class PwCutoffConvergenceTracker(ConvergenceTracker): def __init__(self, path, conv_property): ConvergenceTracker.__init__(self, path, conv_property) diff --git a/xyttyxy/driver.py b/xyttyxy/driver.py index eab36a5d..4f24b8a7 100644 --- a/xyttyxy/driver.py +++ b/xyttyxy/driver.py @@ -4,57 +4,57 @@ from utils import * -if __name__ == '__main__': +if __name__ == "__main__": # read string input and convert everything to objects parser = argparse.ArgumentParser() - parser.add_argument('path') # positional - parser.add_argument('-p', '--package', default = 'vasp') - parser.add_argument('-c', '--cutoff', default = 400) - parser.add_argument('-k', '--kpoints', default = '[3,3,3]') - parser.add_argument('--convergence_property', default = 'etotal') - - parser.add_argument('--convergence_parameter', default = 'kpoints') - + parser.add_argument("path") # positional + parser.add_argument("-p", "--package", default="vasp") + parser.add_argument("-c", "--cutoff", default=400) + parser.add_argument("-k", "--kpoints", default="[3,3,3]") + parser.add_argument("--convergence_property", default="etotal") + + parser.add_argument("--convergence_parameter", default="kpoints") + args = parser.parse_args() - + path = args.path try: package = PeriodicDftPackages[args.package] except KeyError: - print(f'{args.package} is not a supported periodic DFT package') + print(f"{args.package} is not a supported periodic DFT package") graceful_exit() try: convergence_property = ConvergenceProperty[args.convergence_property] except KeyError: - print(f'{args.convergence_property} is not a supported convergence property') + print(f"{args.convergence_property} is not a supported convergence property") graceful_exit() try: convergence_parameter = ConvergenceParameter[args.convergence_parameter] except KeyError: - print(f'{args.convergence_parameter} is not a supported convergence parameter') + print(f"{args.convergence_parameter} is not a supported convergence parameter") graceful_exit() # switch on the convergence parameter for which convergence tracker to build if convergence_parameter == ConvergenceParameter.kpoints: cutoff = args.cutoff - tracker = KpointConvergenceTracker(path, convergence_property, - package = package, - cutoff = cutoff) + tracker = KpointConvergenceTracker( + path, convergence_property, package=package, cutoff=cutoff + ) elif convergence_parameter == ConvergenceParameter.encut: # not implemented just as an example try: - kpoints = [int(k) for k in args.kpoints[1:-1].split(',')] + kpoints = [int(k) for k in args.kpoints[1:-1].split(",")] assert len(kpoints) == 3 except (ValueError, AssertionError): - print(f'invalid kpoints supplied: {args.kpoints}') + print(f"invalid kpoints supplied: {args.kpoints}") graceful_exit() - tracker = PwCutoffConvergenceTracker(path, convergence_property, - package = package, - kpoints = kpoints) + tracker = PwCutoffConvergenceTracker( + path, convergence_property, package=package, kpoints=kpoints + ) tracker.setup_calcs() exit() tracker.run_calcs() diff --git a/xyttyxy/utils.py b/xyttyxy/utils.py index 00e16e89..6ede47b7 100644 --- a/xyttyxy/utils.py +++ b/xyttyxy/utils.py @@ -2,27 +2,26 @@ class PeriodicDftPackages(Enum): - VASP = 'vasp' - vasp = 'vasp' - Vasp = 'vasp' - qe = 'qe' - QE = 'qe' - QuantumEspresso = 'qe' - quantumespresso = 'qe' - + VASP = "vasp" + vasp = "vasp" + Vasp = "vasp" + qe = "qe" + QE = "qe" + QuantumEspresso = "qe" + quantumespresso = "qe" + class ConvergenceProperty(Enum): - etotal = 'total_energy' - force = 'force' - phonon_modes = 'phonon_modes' + etotal = "total_energy" + force = "force" + phonon_modes = "phonon_modes" class ConvergenceParameter(Enum): - kpoints = 'kpoints' - encut = 'encut' + kpoints = "kpoints" + encut = "encut" def graceful_exit(): - print('aborting program') + print("aborting program") exit() - From 5c7cd0001e38f32e25d86070fe93e8619fa2c951 Mon Sep 17 00:00:00 2001 From: Yantao Xia Date: Sat, 25 Mar 2023 23:22:38 -0700 Subject: [PATCH 05/15] issue_2: setup_calcs connected with Calculation object also added blacked formatter precommit hook --- xyttyxy/.pre-commit-config.yaml | 10 ++++++ xyttyxy/calculation.py | 35 +++++++++++++++------ xyttyxy/convergence_tracker.py | 54 +++++++++++++++++++++++++-------- xyttyxy/driver.py | 3 ++ 4 files changed, 80 insertions(+), 22 deletions(-) create mode 100644 xyttyxy/.pre-commit-config.yaml diff --git a/xyttyxy/.pre-commit-config.yaml b/xyttyxy/.pre-commit-config.yaml new file mode 100644 index 00000000..06234375 --- /dev/null +++ b/xyttyxy/.pre-commit-config.yaml @@ -0,0 +1,10 @@ +repos: + - repo: https://github.com/psf/black + rev: 22.3.0 # must be, see https://github.com/psf/black/issues/2964 + hooks: + - id: black + # It is recommended to specify the latest version of Python + # supported by your project here, or alternatively use + # pre-commit's default_language_version, see + # https://pre-commit.com/#top_level-default_language_version + language_version: python3.9 diff --git a/xyttyxy/calculation.py b/xyttyxy/calculation.py index 53bf39ac..549e2067 100644 --- a/xyttyxy/calculation.py +++ b/xyttyxy/calculation.py @@ -1,11 +1,12 @@ -from abc import ABC +from abc import ABC, abstractmethod from utils import graceful_exit class Calculation(ABC): @abstractmethod - def __init__(self, conv_property, path, **kwargs): + def __init__(self, conv_property, atoms, path, **kwargs): self.conv_property = conv_property + self.atoms = atoms self.path = path @property @@ -15,23 +16,39 @@ def raw_value(self): elif self.conv_property == ConvergenceProperty.force: return self.forces + @property + @abstractmethod + def kpoints(self): + pass + + @kpoints.setter + @abstractmethod + def kpoints(self, kpts): + pass + class VaspCalculation(Calculation): - def __init__(self, conv_property, path=None, calculator=None, **kwargs): - Calculation.__init__(self, conv_property, path, **kwargs) + def __init__(self, conv_property, atoms, path=None, calculator=None, **kwargs): + Calculation.__init__(self, conv_property, atoms, path, **kwargs) from ase.calculators.vasp import Vasp if path: - calc = Vasp() + calculator = Vasp() try: - calc.read_incar(filename=f"{self.path}/INCAR") + calculator.read_incar(filename=f"{self.path}/INCAR") + self.calculator = calculator except FileNotFoundError: print(f"No INCAR exists at path {self.path} specified") graceful_exit() elif calculator: - calc = calculator + self.calculator = calculator + + @property + def kpoints(self): + return self.calculator.kpts - self.energy = self.atoms.get_potential_energy() - self.forces = self.atoms.get_forces() + @kpoints.setter + def kpoints(self, kpts): + self.calculator.set(kpts=kpts) diff --git a/xyttyxy/convergence_tracker.py b/xyttyxy/convergence_tracker.py index 3f0e0d48..0533cfac 100644 --- a/xyttyxy/convergence_tracker.py +++ b/xyttyxy/convergence_tracker.py @@ -4,6 +4,7 @@ from ase.io import read from error_metric import ErrorMetricScalar, ErrorMetricVector, ErrorMetricMatrix from utils import PeriodicDftPackages, ConvergenceProperty, ConvergenceParameter +from calculation import VaspCalculation class ConvergenceTracker(ABC): @@ -25,7 +26,7 @@ class ConvergenceTracker(ABC): def __init__( self, path, - conv_property, + converge_property, package=PeriodicDftPackages.VASP, cutoff=400, eps=1e-2, @@ -35,12 +36,12 @@ def __init__( but not start them. Must be overriden """ - if conv_property == ConvergenceProperty.etotal: + if converge_property == ConvergenceProperty.etotal: self.error_metric = ErrorMetricScalar() - elif conv_property == ConvergenceProperty.phonon_modes: + elif converge_property == ConvergenceProperty.phonon_modes: self.error_metric = ErrorMetricVector() - self.conv_property = conv_property + self.converge_property = converge_property self.path = path self.package = package self.cutoff = cutoff @@ -78,18 +79,24 @@ def read_structure(self): f"Warning: structure file {file_to_read} has multiple structures, picking the first one." ) atoms = atoms[0] + self.atoms = atoms def read_input(self): """initialize other calculation parameters""" if self.package == PeriodicDftPackages.vasp: - self.reference_calc = VaspCalculation( - self.converge_property, path=self.path + self.reference_calculation = VaspCalculation( + self.converge_property, + path=self.path, + atoms=self.atoms, ) + elif self.package == PeriodicDftPackages.qe: + raise NotImplementedError @abstractmethod def setup_calcs(self): pass + @abstractmethod def run_calcs(self, parameter): pass @@ -100,25 +107,46 @@ def __init__(self, path, conv_property, **kwargs): # initialize a series of calculations # setting attribute to 'etotal' - def setup_calcs(self): + def find_kpoint_series(self): cell_lengths = self.atoms.cell.cellpar()[0:3] min_ka = 10 max_ka = 80 num_ka = 10 # loop over ka values. - ks = [] + kpoint_series = [] for ka in np.linspace(min_ka, max_ka, 10): - k = [] + kpoints = [] for axis_length in cell_lengths: - k.append(int(ka / axis_length)) + kpoints.append(int(ka / axis_length)) # if already in the set do not add - if len(ks) > 0 and k == ks[-1]: + if len(kpoint_series) > 0 and kpoints == kpoint_series[-1]: continue - ks.append(k) - print(ks) + kpoint_series.append(kpoints) + self.kpoint_series = kpoint_series + + def setup_calcs(self): + + self.find_kpoint_series() + + if self.package == PeriodicDftPackages.vasp: + calculations = [] + for kpoints in self.kpoint_series: + calculation = VaspCalculation( + self.converge_property, + self.atoms, + self.path, + self.reference_calculation.calculator, + ) + calculation.kpoints = kpoints + calculations.append(calculation) + + elif self.package == PeriodicDftPackages.qe: + raise NotImplementedError + + self.calculations = calculations class PwCutoffConvergenceTracker(ConvergenceTracker): diff --git a/xyttyxy/driver.py b/xyttyxy/driver.py index 4f24b8a7..1a7c6682 100644 --- a/xyttyxy/driver.py +++ b/xyttyxy/driver.py @@ -55,7 +55,10 @@ tracker = PwCutoffConvergenceTracker( path, convergence_property, package=package, kpoints=kpoints ) + + tracker.read_input() tracker.setup_calcs() + breakpoint() exit() tracker.run_calcs() tracker.plot_results() From f62b054f5339fc5b9f5d812921f33ee8d00943f5 Mon Sep 17 00:00:00 2001 From: Yantao Xia Date: Sun, 26 Mar 2023 12:42:27 -0700 Subject: [PATCH 06/15] issue_2: implemeted run_calcs also implemented show_results. can start testing --- xyttyxy/calculation.py | 35 +++++++++++++++--- xyttyxy/convergence_tracker.py | 67 +++++++++++++++++++++++++++++++--- xyttyxy/driver.py | 4 +- xyttyxy/error_metric.py | 10 ++--- 4 files changed, 97 insertions(+), 19 deletions(-) diff --git a/xyttyxy/calculation.py b/xyttyxy/calculation.py index 549e2067..06eb9ec6 100644 --- a/xyttyxy/calculation.py +++ b/xyttyxy/calculation.py @@ -4,10 +4,11 @@ class Calculation(ABC): @abstractmethod - def __init__(self, conv_property, atoms, path, **kwargs): + def __init__(self, name, conv_property, atoms, path, **kwargs): self.conv_property = conv_property self.atoms = atoms self.path = path + self.name = name @property def raw_value(self): @@ -16,6 +17,11 @@ def raw_value(self): elif self.conv_property == ConvergenceProperty.force: return self.forces + @property + @abstractmethod + def etotal(self): + pass + @property @abstractmethod def kpoints(self): @@ -26,10 +32,13 @@ def kpoints(self): def kpoints(self, kpts): pass + @abstractmethod + def run(self): + pass class VaspCalculation(Calculation): - def __init__(self, conv_property, atoms, path=None, calculator=None, **kwargs): - Calculation.__init__(self, conv_property, atoms, path, **kwargs) + def __init__(self, name, conv_property, atoms, path=None, calculator=None, **kwargs): + Calculation.__init__(self, name, conv_property, atoms, path, **kwargs) from ase.calculators.vasp import Vasp @@ -37,18 +46,32 @@ def __init__(self, conv_property, atoms, path=None, calculator=None, **kwargs): calculator = Vasp() try: calculator.read_incar(filename=f"{self.path}/INCAR") - self.calculator = calculator except FileNotFoundError: print(f"No INCAR exists at path {self.path} specified") graceful_exit() - elif calculator: - self.calculator = calculator + calculator.set(directory = name) + self.calculator = calculator + self.atoms.calc = calculator + self.calculation_required = True @property def kpoints(self): return self.calculator.kpts + @property + def etotal(self): + # this should be tested as a read-only attribute + if self.calculator.calculation_required(self.atoms, ['energy']): + print('Total energy not available yet, call VaspCalculation.run first') + return self.atoms.get_potential_energy() + @kpoints.setter def kpoints(self, kpts): self.calculator.set(kpts=kpts) + + def run(self): + self.atoms.get_potential_energy() + self.calculation_required = False + + diff --git a/xyttyxy/convergence_tracker.py b/xyttyxy/convergence_tracker.py index 0533cfac..531dab59 100644 --- a/xyttyxy/convergence_tracker.py +++ b/xyttyxy/convergence_tracker.py @@ -97,10 +97,33 @@ def setup_calcs(self): pass @abstractmethod - def run_calcs(self, parameter): - pass - + def run_calcs(self): + error = 1e10 + # first run calculation 0 + + calc_low = self.calculations[0] + calc_low.run() + + for calculation in self.calculations[1:]: + calc_high = calculation + calc_high.run() + error = self.error_metric.error(calc_low, calc_high) + if error < self.eps: + # calc_low has the converged mesh + # since increasing the mesh does not bring significant gain + self.converged_calc = calc_low + break + else: + calc_low = calc_high + + print('Uh-oh, no convergence found.') + # we don't need to record the results separately, + # they are automatically available in the calculation objects + @abstractmethod + def show_results(self): + pass + class KpointConvergenceTracker(ConvergenceTracker): def __init__(self, path, conv_property, **kwargs): ConvergenceTracker.__init__(self, path, conv_property, **kwargs) @@ -109,6 +132,8 @@ def __init__(self, path, conv_property, **kwargs): def find_kpoint_series(self): cell_lengths = self.atoms.cell.cellpar()[0:3] + + # should not be magic numbers min_ka = 10 max_ka = 80 num_ka = 10 @@ -128,13 +153,12 @@ def find_kpoint_series(self): self.kpoint_series = kpoint_series def setup_calcs(self): - self.find_kpoint_series() - if self.package == PeriodicDftPackages.vasp: calculations = [] for kpoints in self.kpoint_series: calculation = VaspCalculation( + '_'.join([str(k) for k in kpoints]), self.converge_property, self.atoms, self.path, @@ -147,6 +171,39 @@ def setup_calcs(self): raise NotImplementedError self.calculations = calculations + + def run_calcs(self): + ConvergenceTracker.run_calcs(self) + if self.converged_calc: + self.converged_kpoints = self.converged_calc.kpoints + + else: + print('No converged kpoint mesh found!') + + def show_results(self): + xs = [] + ys = [] + labels = [] + for idx, calculation in self.calculations: + if not calculation.calculation_required: + xs.append(idx) + ys.append(calculation.etotal) + labels.append(calculation.name) + else: + break + import matplotlib.pyplot as plt + + plt.plot(xs, ys, 'bo-') + for x, y, label in zip(xs, ys, label): + plt.annotate(label, + (x, y), + textcoords="offset points", + xytext=(0,10), + ha ='center') + + plt.savefig('KpointConvergenceTracker_result.png') + + class PwCutoffConvergenceTracker(ConvergenceTracker): diff --git a/xyttyxy/driver.py b/xyttyxy/driver.py index 1a7c6682..5031d1f1 100644 --- a/xyttyxy/driver.py +++ b/xyttyxy/driver.py @@ -58,7 +58,5 @@ tracker.read_input() tracker.setup_calcs() - breakpoint() - exit() tracker.run_calcs() - tracker.plot_results() + tracker.show_results() diff --git a/xyttyxy/error_metric.py b/xyttyxy/error_metric.py index 177b4c78..1d2244f8 100644 --- a/xyttyxy/error_metric.py +++ b/xyttyxy/error_metric.py @@ -23,14 +23,14 @@ def __init__(self, **kwargs): ErrorMetric.__init__(self, **kwargs) def error(self, calc_0, calc_1): - e0 = calc_0.raw_value - e1 = calc_1.raw_value - en_diff = abs(e0 - e1) + v0 = calc_0.raw_value + v1 = calc_1.raw_value + v_diff = abs(v0 - v1) if self.fractional: - return en_diff / e0 + return v_diff / v0 else: - return en_diff + return v_diff class ErrorMetricVector(ErrorMetric): From 4ced02052658abc05c46d88b54eacea1ac43683a Mon Sep 17 00:00:00 2001 From: Yantao Xia Date: Sun, 26 Mar 2023 13:20:05 -0700 Subject: [PATCH 07/15] small bugfix --- xyttyxy/convergence_tracker.py | 1 + xyttyxy/driver.py | 1 + 2 files changed, 2 insertions(+) diff --git a/xyttyxy/convergence_tracker.py b/xyttyxy/convergence_tracker.py index 531dab59..a93f2262 100644 --- a/xyttyxy/convergence_tracker.py +++ b/xyttyxy/convergence_tracker.py @@ -85,6 +85,7 @@ def read_input(self): """initialize other calculation parameters""" if self.package == PeriodicDftPackages.vasp: self.reference_calculation = VaspCalculation( + 'reference', self.converge_property, path=self.path, atoms=self.atoms, diff --git a/xyttyxy/driver.py b/xyttyxy/driver.py index 5031d1f1..eed7ce5a 100644 --- a/xyttyxy/driver.py +++ b/xyttyxy/driver.py @@ -58,5 +58,6 @@ tracker.read_input() tracker.setup_calcs() + breakpoint() tracker.run_calcs() tracker.show_results() From 9964fa37270d7de3d2648a44dff7cc6bf04d05f9 Mon Sep 17 00:00:00 2001 From: Yantao Xia Date: Sun, 26 Mar 2023 16:57:41 -0700 Subject: [PATCH 08/15] issue_3: run_calcs first tested in Si2 --- xyttyxy/calculation.py | 46 +++++++++++++++++-------- xyttyxy/convergence_tracker.py | 63 +++++++++++++++++++--------------- xyttyxy/driver.py | 2 +- 3 files changed, 68 insertions(+), 43 deletions(-) mode change 100644 => 100755 xyttyxy/driver.py diff --git a/xyttyxy/calculation.py b/xyttyxy/calculation.py index 06eb9ec6..19004ee7 100644 --- a/xyttyxy/calculation.py +++ b/xyttyxy/calculation.py @@ -1,21 +1,21 @@ from abc import ABC, abstractmethod -from utils import graceful_exit - +from utils import graceful_exit, ConvergenceProperty +from copy import deepcopy as dcopy class Calculation(ABC): @abstractmethod def __init__(self, name, conv_property, atoms, path, **kwargs): self.conv_property = conv_property - self.atoms = atoms + self.atoms = atoms.copy() self.path = path self.name = name @property def raw_value(self): if self.conv_property == ConvergenceProperty.etotal: - return self.energy + return self.etotal elif self.conv_property == ConvergenceProperty.force: - return self.forces + raise NotImplementedError @property @abstractmethod @@ -39,36 +39,52 @@ def run(self): class VaspCalculation(Calculation): def __init__(self, name, conv_property, atoms, path=None, calculator=None, **kwargs): Calculation.__init__(self, name, conv_property, atoms, path, **kwargs) - + from ase.calculators.vasp import Vasp if path: - calculator = Vasp() + _calculator = Vasp() try: - calculator.read_incar(filename=f"{self.path}/INCAR") + _calculator.read_incar(filename=f"{self.path}/INCAR") + except FileNotFoundError: print(f"No INCAR exists at path {self.path} specified") graceful_exit() - - calculator.set(directory = name) - self.calculator = calculator - self.atoms.calc = calculator + elif calculator: + _calculator = dcopy(calculator) + else: + print('Either path to an INCAR or a _calculator object must be supplied') + graceful_exit() + + _calculator.set(directory = name) + self._calculator = _calculator + self.atoms.calc = _calculator self.calculation_required = True @property def kpoints(self): - return self.calculator.kpts + return self._calculator.kpts + + def use_gaussian_smearing(self): + self._calculator.set(ismear = 0, sigma = 0.02) + + def set_to_singlepoint(self): + ibrion = self._calculator.int_params['ibrion'] + nsw = self._calculator.int_params['nsw'] + if ibrion != -1 and nsw != 0: + print('setting to a single point calculation for convergence tracking') + self._calculator.set(ibrion = -1, nsw = 0) @property def etotal(self): # this should be tested as a read-only attribute - if self.calculator.calculation_required(self.atoms, ['energy']): + if self._calculator.calculation_required(self.atoms, ['energy']): print('Total energy not available yet, call VaspCalculation.run first') return self.atoms.get_potential_energy() @kpoints.setter def kpoints(self, kpts): - self.calculator.set(kpts=kpts) + self._calculator.set(kpts=kpts) def run(self): self.atoms.get_potential_energy() diff --git a/xyttyxy/convergence_tracker.py b/xyttyxy/convergence_tracker.py index a93f2262..94e69e49 100644 --- a/xyttyxy/convergence_tracker.py +++ b/xyttyxy/convergence_tracker.py @@ -29,7 +29,7 @@ def __init__( converge_property, package=PeriodicDftPackages.VASP, cutoff=400, - eps=1e-2, + eps=1e-5, **kwargs, ): """Constructor; should initialize the series of calculations @@ -79,17 +79,19 @@ def read_structure(self): f"Warning: structure file {file_to_read} has multiple structures, picking the first one." ) atoms = atoms[0] - self.atoms = atoms + self.atoms = atoms.copy() def read_input(self): """initialize other calculation parameters""" if self.package == PeriodicDftPackages.vasp: self.reference_calculation = VaspCalculation( - 'reference', - self.converge_property, - path=self.path, - atoms=self.atoms, + name = 'reference', + conv_property = self.converge_property, + path = self.path, + atoms = self.atoms, ) + self.reference_calculation.use_gaussian_smearing() + self.reference_calculation.set_to_singlepoint() elif self.package == PeriodicDftPackages.qe: raise NotImplementedError @@ -104,7 +106,6 @@ def run_calcs(self): calc_low = self.calculations[0] calc_low.run() - for calculation in self.calculations[1:]: calc_high = calculation calc_high.run() @@ -113,10 +114,10 @@ def run_calcs(self): # calc_low has the converged mesh # since increasing the mesh does not bring significant gain self.converged_calc = calc_low - break + print('Convergence found!') + return else: calc_low = calc_high - print('Uh-oh, no convergence found.') # we don't need to record the results separately, # they are automatically available in the calculation objects @@ -159,11 +160,10 @@ def setup_calcs(self): calculations = [] for kpoints in self.kpoint_series: calculation = VaspCalculation( - '_'.join([str(k) for k in kpoints]), - self.converge_property, - self.atoms, - self.path, - self.reference_calculation.calculator, + name = '_'.join([str(k) for k in kpoints]), + conv_property = self.converge_property, + atoms = self.atoms, + calculator = self.reference_calculation._calculator, ) calculation.kpoints = kpoints calculations.append(calculation) @@ -177,7 +177,6 @@ def run_calcs(self): ConvergenceTracker.run_calcs(self) if self.converged_calc: self.converged_kpoints = self.converged_calc.kpoints - else: print('No converged kpoint mesh found!') @@ -185,28 +184,38 @@ def show_results(self): xs = [] ys = [] labels = [] - for idx, calculation in self.calculations: + for idx, calculation in enumerate(self.calculations): if not calculation.calculation_required: xs.append(idx) ys.append(calculation.etotal) - labels.append(calculation.name) + label = r'$\times$'.join([str(k) for k in calculation.kpoints]) + labels.append(label) else: break import matplotlib.pyplot as plt - plt.plot(xs, ys, 'bo-') - for x, y, label in zip(xs, ys, label): - plt.annotate(label, - (x, y), - textcoords="offset points", - xytext=(0,10), - ha ='center') - + xs = np.array(xs) + ys = (np.array(ys) - ys[-1]) + + fig = plt.figure() + ax = fig.add_subplot(111) + + ax.plot(xs, ys, 'bo-') + ax.set_yscale('symlog', linthresh = self.eps * 1e-2) + for x, y, label in zip(xs, ys, labels): + ax.annotate(label, + (x, y), + textcoords="offset points", + xytext=(0,10), + ha ='center') + ax.axhline(y = self.eps, color = 'r', linestyle = 'dotted') + ax.annotate('dE', (0, self.eps), textcoords="offset points", xytext=(0,10), ha = 'center') + + ax.set_ylabel('Error / eV') plt.savefig('KpointConvergenceTracker_result.png') - + print('Converged k-point set: ', self.converged_kpoints) - class PwCutoffConvergenceTracker(ConvergenceTracker): def __init__(self, path, conv_property): ConvergenceTracker.__init__(self, path, conv_property) diff --git a/xyttyxy/driver.py b/xyttyxy/driver.py old mode 100644 new mode 100755 index eed7ce5a..04d1218b --- a/xyttyxy/driver.py +++ b/xyttyxy/driver.py @@ -1,3 +1,4 @@ +#!/usr/bin/env python from convergence_tracker import KpointConvergenceTracker, PwCutoffConvergenceTracker from ase.io import read import argparse @@ -58,6 +59,5 @@ tracker.read_input() tracker.setup_calcs() - breakpoint() tracker.run_calcs() tracker.show_results() From fcfe999ffd2c8dad1050e87abd73506413d3847b Mon Sep 17 00:00:00 2001 From: Yantao Xia Date: Mon, 27 Mar 2023 00:03:04 -0700 Subject: [PATCH 09/15] Tested on Si Si_conventional SiO2 Al, some need to relax convergence criteria --- xyttyxy/calculation.py | 34 ++++---- xyttyxy/convergence_tracker.py | 96 ++++++++++++---------- xyttyxy/driver.py | 13 +-- xyttyxy/tests/hoffman2_integration_test.sh | 37 +++++++++ 4 files changed, 118 insertions(+), 62 deletions(-) create mode 100755 xyttyxy/tests/hoffman2_integration_test.sh diff --git a/xyttyxy/calculation.py b/xyttyxy/calculation.py index 19004ee7..38c9002a 100644 --- a/xyttyxy/calculation.py +++ b/xyttyxy/calculation.py @@ -2,6 +2,7 @@ from utils import graceful_exit, ConvergenceProperty from copy import deepcopy as dcopy + class Calculation(ABC): @abstractmethod def __init__(self, name, conv_property, atoms, path, **kwargs): @@ -36,27 +37,30 @@ def kpoints(self, kpts): def run(self): pass + class VaspCalculation(Calculation): - def __init__(self, name, conv_property, atoms, path=None, calculator=None, **kwargs): + def __init__( + self, name, conv_property, atoms, path=None, calculator=None, **kwargs + ): Calculation.__init__(self, name, conv_property, atoms, path, **kwargs) - + from ase.calculators.vasp import Vasp if path: _calculator = Vasp() try: _calculator.read_incar(filename=f"{self.path}/INCAR") - + except FileNotFoundError: print(f"No INCAR exists at path {self.path} specified") graceful_exit() elif calculator: _calculator = dcopy(calculator) else: - print('Either path to an INCAR or a _calculator object must be supplied') + print("Either path to an INCAR or a _calculator object must be supplied") graceful_exit() - _calculator.set(directory = name) + _calculator.set(directory=name) self._calculator = _calculator self.atoms.calc = _calculator self.calculation_required = True @@ -65,21 +69,23 @@ def __init__(self, name, conv_property, atoms, path=None, calculator=None, **kwa def kpoints(self): return self._calculator.kpts - def use_gaussian_smearing(self): - self._calculator.set(ismear = 0, sigma = 0.02) + def no_tetrahedron_smearing(self): + ismear = self._calculator.int_params["ismear"] + if ismear == -5: + self._calculator.set(ismear=0, sigma=0.02) def set_to_singlepoint(self): - ibrion = self._calculator.int_params['ibrion'] - nsw = self._calculator.int_params['nsw'] + ibrion = self._calculator.int_params["ibrion"] + nsw = self._calculator.int_params["nsw"] if ibrion != -1 and nsw != 0: - print('setting to a single point calculation for convergence tracking') - self._calculator.set(ibrion = -1, nsw = 0) + print("setting to a single point calculation for convergence tracking") + self._calculator.set(ibrion=-1, nsw=0) @property def etotal(self): # this should be tested as a read-only attribute - if self._calculator.calculation_required(self.atoms, ['energy']): - print('Total energy not available yet, call VaspCalculation.run first') + if self._calculator.calculation_required(self.atoms, ["energy"]): + print("Total energy not available yet, call VaspCalculation.run first") return self.atoms.get_potential_energy() @kpoints.setter @@ -89,5 +95,3 @@ def kpoints(self, kpts): def run(self): self.atoms.get_potential_energy() self.calculation_required = False - - diff --git a/xyttyxy/convergence_tracker.py b/xyttyxy/convergence_tracker.py index 94e69e49..887bbf54 100644 --- a/xyttyxy/convergence_tracker.py +++ b/xyttyxy/convergence_tracker.py @@ -25,10 +25,10 @@ class ConvergenceTracker(ABC): @abstractmethod def __init__( self, + workdir, path, converge_property, package=PeriodicDftPackages.VASP, - cutoff=400, eps=1e-5, **kwargs, ): @@ -44,9 +44,13 @@ def __init__( self.converge_property = converge_property self.path = path self.package = package - self.cutoff = cutoff self.eps = eps + if workdir: + self.workdir = workdir + else: + self.workdir = self.path + # less important parameters defined_params = "max_trials" for key in defined_params: @@ -85,12 +89,12 @@ def read_input(self): """initialize other calculation parameters""" if self.package == PeriodicDftPackages.vasp: self.reference_calculation = VaspCalculation( - name = 'reference', - conv_property = self.converge_property, - path = self.path, - atoms = self.atoms, + name="reference", + conv_property=self.converge_property, + path=self.path, + atoms=self.atoms, ) - self.reference_calculation.use_gaussian_smearing() + self.reference_calculation.no_tetrahedron_smearing() self.reference_calculation.set_to_singlepoint() elif self.package == PeriodicDftPackages.qe: raise NotImplementedError @@ -103,7 +107,9 @@ def setup_calcs(self): def run_calcs(self): error = 1e10 # first run calculation 0 - + if not os.path.exists(self.workdir): + os.makedirs(self.workdir) + os.chdir(self.workdir) calc_low = self.calculations[0] calc_low.run() for calculation in self.calculations[1:]: @@ -114,27 +120,32 @@ def run_calcs(self): # calc_low has the converged mesh # since increasing the mesh does not bring significant gain self.converged_calc = calc_low - print('Convergence found!') + print("Convergence found!") + os.chdir("..") return else: calc_low = calc_high - print('Uh-oh, no convergence found.') + print("Uh-oh, no convergence found.") + os.chdir("..") # we don't need to record the results separately, # they are automatically available in the calculation objects @abstractmethod def show_results(self): pass - + + class KpointConvergenceTracker(ConvergenceTracker): - def __init__(self, path, conv_property, **kwargs): - ConvergenceTracker.__init__(self, path, conv_property, **kwargs) + def __init__(self, workdir, path, conv_property, package, eps, **kwargs): + ConvergenceTracker.__init__( + self, workdir, path, conv_property, package, eps, **kwargs + ) # initialize a series of calculations # setting attribute to 'etotal' def find_kpoint_series(self): cell_lengths = self.atoms.cell.cellpar()[0:3] - + # should not be magic numbers min_ka = 10 max_ka = 80 @@ -160,10 +171,10 @@ def setup_calcs(self): calculations = [] for kpoints in self.kpoint_series: calculation = VaspCalculation( - name = '_'.join([str(k) for k in kpoints]), - conv_property = self.converge_property, - atoms = self.atoms, - calculator = self.reference_calculation._calculator, + name="_".join([str(k) for k in kpoints]), + conv_property=self.converge_property, + atoms=self.atoms, + calculator=self.reference_calculation._calculator, ) calculation.kpoints = kpoints calculations.append(calculation) @@ -172,13 +183,14 @@ def setup_calcs(self): raise NotImplementedError self.calculations = calculations - + def run_calcs(self): ConvergenceTracker.run_calcs(self) - if self.converged_calc: + try: self.converged_kpoints = self.converged_calc.kpoints - else: - print('No converged kpoint mesh found!') + except AttributeError: + print("No converged kpoint mesh found!") + self.converged_kpoints = [-1, -1, -1] def show_results(self): xs = [] @@ -188,35 +200,35 @@ def show_results(self): if not calculation.calculation_required: xs.append(idx) ys.append(calculation.etotal) - label = r'$\times$'.join([str(k) for k in calculation.kpoints]) + label = r"$\times$".join([str(k) for k in calculation.kpoints]) labels.append(label) else: break import matplotlib.pyplot as plt xs = np.array(xs) - ys = (np.array(ys) - ys[-1]) - + ys = np.abs((np.array(ys) - ys[-1])) + fig = plt.figure() ax = fig.add_subplot(111) - - ax.plot(xs, ys, 'bo-') - ax.set_yscale('symlog', linthresh = self.eps * 1e-2) + + ax.plot(xs, ys, "bo-") + ax.set_yscale("symlog", linthresh=self.eps * 1e-2) for x, y, label in zip(xs, ys, labels): - ax.annotate(label, - (x, y), - textcoords="offset points", - xytext=(0,10), - ha ='center') - ax.axhline(y = self.eps, color = 'r', linestyle = 'dotted') - ax.annotate('dE', (0, self.eps), textcoords="offset points", xytext=(0,10), ha = 'center') - - ax.set_ylabel('Error / eV') - plt.savefig('KpointConvergenceTracker_result.png') - print('Converged k-point set: ', self.converged_kpoints) - + ax.annotate( + label, (x, y), textcoords="offset points", xytext=(0, 10), ha="center" + ) + ax.axhline(y=self.eps, color="r", linestyle="dotted") + ax.annotate( + "dE", (0, self.eps), textcoords="offset points", xytext=(0, 10), ha="center" + ) + + ax.set_ylabel("Error / eV") + plt.savefig(f"{self.workdir}/KpointConvergenceTrack.png") + print("Converged k-point set: ", self.converged_kpoints) + class PwCutoffConvergenceTracker(ConvergenceTracker): - def __init__(self, path, conv_property): - ConvergenceTracker.__init__(self, path, conv_property) + def __init__(self, workdir, path, conv_property, **kwargs): + ConvergenceTracker.__init__(self, workdir, path, conv_property, **kwargs) raise NotImplementedError diff --git a/xyttyxy/driver.py b/xyttyxy/driver.py index 04d1218b..1ec478f1 100755 --- a/xyttyxy/driver.py +++ b/xyttyxy/driver.py @@ -10,14 +10,13 @@ parser = argparse.ArgumentParser() parser.add_argument("path") # positional parser.add_argument("-p", "--package", default="vasp") - parser.add_argument("-c", "--cutoff", default=400) + parser.add_argument("-d", "--workdir", default=None) parser.add_argument("-k", "--kpoints", default="[3,3,3]") + parser.add_argument("-e", "--epsilon", default=1e-5) parser.add_argument("--convergence_property", default="etotal") - parser.add_argument("--convergence_parameter", default="kpoints") args = parser.parse_args() - path = args.path try: package = PeriodicDftPackages[args.package] @@ -38,10 +37,14 @@ graceful_exit() # switch on the convergence parameter for which convergence tracker to build + if convergence_parameter == ConvergenceParameter.kpoints: - cutoff = args.cutoff tracker = KpointConvergenceTracker( - path, convergence_property, package=package, cutoff=cutoff + workdir=args.workdir, + path=path, + conv_property=convergence_property, + package=package, + eps=float(args.epsilon), ) elif convergence_parameter == ConvergenceParameter.encut: diff --git a/xyttyxy/tests/hoffman2_integration_test.sh b/xyttyxy/tests/hoffman2_integration_test.sh new file mode 100755 index 00000000..16b6efea --- /dev/null +++ b/xyttyxy/tests/hoffman2_integration_test.sh @@ -0,0 +1,37 @@ +#!/bin/bash -f +#$ -cwd +#$ -o $JOB_ID.log +#$ -e $JOB_ID.err +#$ -pe dc* 16 +#$ -l h_data=4G,h_rt=24:00:00 + +source /u/local/Modules/default/init/modules.sh # Source +source ~/.jobrc +module purge +module load intel/2020.4 intel/mpi + +export VASP_PP_PATH=$HOME/bin/vasp_5.4.4/POT/ +export OMP_NUM_THREAD=1 +export I_MPI_COMPATIBILITY=4 +export VASP_BIN='/u/home/x/xyttyxy/selfcompiled-programs/compile/vasp-5.4.4/source/bin/vasp_std_i2020.4_impi_vsol' +export VASP_COMMAND="mpirun -np 16 $VASP_BIN" + +semiconductors=(Si_primitive Si_conventional GaAs CuO) +insulators=(SiO2 Al2O3 Fe2O3) +# SiO2 must decrease eps to 1e-3, otherwise will not converge +metals=(Cu Ni Au) + +for material in ${semiconductors[@]}; do + echo $material +done + +for material in ${insulators[@]}; do + echo $material +done + +for material in ${metals[@]}; do + echo $material +done + + + From c26a5d41fabba2be4331a0b454da6f7b8f3ddffb Mon Sep 17 00:00:00 2001 From: Yantao Xia Date: Mon, 27 Mar 2023 17:23:23 -0700 Subject: [PATCH 10/15] issue_7: plotting consecutive errors implemented also issue_4: moved all errors to a single file --- xyttyxy/calculation.py | 52 ++++++++++++++++++---- xyttyxy/convergence_tracker.py | 50 ++++++++++++++++----- xyttyxy/driver.py | 21 +++++++-- xyttyxy/tests/hoffman2_integration_test.sh | 8 ++-- xyttyxy/utils.py | 23 ++++++++++ 5 files changed, 127 insertions(+), 27 deletions(-) diff --git a/xyttyxy/calculation.py b/xyttyxy/calculation.py index 38c9002a..d09714ea 100644 --- a/xyttyxy/calculation.py +++ b/xyttyxy/calculation.py @@ -1,6 +1,8 @@ from abc import ABC, abstractmethod -from utils import graceful_exit, ConvergenceProperty +from utils import graceful_exit, ConvergenceProperty, messages from copy import deepcopy as dcopy +import os +import logging class Calculation(ABC): @@ -11,6 +13,11 @@ def __init__(self, name, conv_property, atoms, path, **kwargs): self.path = path self.name = name + if "logger" in kwargs.keys(): + self.logger = kwargs["logger"] + else: + self.logger = getLogger("Calculation") # level defaults to warning + @property def raw_value(self): if self.conv_property == ConvergenceProperty.etotal: @@ -43,21 +50,44 @@ def __init__( self, name, conv_property, atoms, path=None, calculator=None, **kwargs ): Calculation.__init__(self, name, conv_property, atoms, path, **kwargs) - from ase.calculators.vasp import Vasp if path: _calculator = Vasp() try: - _calculator.read_incar(filename=f"{self.path}/INCAR") + _calculator.read_incar(filename=os.path.join(self.path, "INCAR")) except FileNotFoundError: - print(f"No INCAR exists at path {self.path} specified") - graceful_exit() + self.logger.warning(messages("no_incar").format("INCAR", self.path)) + try: + files = [ + f + for f in os.listdir(self.path) + if ".incar" in f and os.path.isfile(os.path.join(self.path, f)) + ] + assert isinstance(files, list), "BUG 1" + + if len(files) == 0: + self.logger.warning( + messages("no_incar").format(".incar", self.path) + ) + raise FileNotFoundError + elif len(files) > 1: + self.logger.warning(messages("multiple_incar").format(".incar")) + fname = files[0] + else: + fname = files[0] + + _calculator.read_incar(filename=os.path.join(self.path, fname)) + + except FileNotFoundError: + self.logger.error(messages("no_incar_final")) + graceful_exit() + elif calculator: _calculator = dcopy(calculator) else: - print("Either path to an INCAR or a _calculator object must be supplied") + self.logger.error(messages("no_calculation_input")) graceful_exit() _calculator.set(directory=name) @@ -78,14 +108,20 @@ def set_to_singlepoint(self): ibrion = self._calculator.int_params["ibrion"] nsw = self._calculator.int_params["nsw"] if ibrion != -1 and nsw != 0: - print("setting to a single point calculation for convergence tracking") + self.logger.warning(messages("set_to_singlepoint")) self._calculator.set(ibrion=-1, nsw=0) + def no_kspacing(self): + kspacing = self._calculator.float_params["kspacing"] + if kspacing: + self.logger.warning(messages("ignore_kspacing")) + self._calculator.set(kspacing=None) + @property def etotal(self): # this should be tested as a read-only attribute if self._calculator.calculation_required(self.atoms, ["energy"]): - print("Total energy not available yet, call VaspCalculation.run first") + self.logger.error(messages("no_etotal")) return self.atoms.get_potential_energy() @kpoints.setter diff --git a/xyttyxy/convergence_tracker.py b/xyttyxy/convergence_tracker.py index 887bbf54..f4e92aeb 100644 --- a/xyttyxy/convergence_tracker.py +++ b/xyttyxy/convergence_tracker.py @@ -3,8 +3,14 @@ from abc import ABC, abstractmethod from ase.io import read from error_metric import ErrorMetricScalar, ErrorMetricVector, ErrorMetricMatrix -from utils import PeriodicDftPackages, ConvergenceProperty, ConvergenceParameter +from utils import ( + PeriodicDftPackages, + ConvergenceProperty, + ConvergenceParameter, + messages, +) from calculation import VaspCalculation +from logging import getLogger class ConvergenceTracker(ABC): @@ -46,6 +52,11 @@ def __init__( self.package = package self.eps = eps + if "logger" in kwargs.keys(): + self.logger = kwargs["logger"] + else: + self.logger = getLogger("ConvergenceTracker") # level defaults to warning + if workdir: self.workdir = workdir else: @@ -73,14 +84,15 @@ def read_structure(self): ), f"{path} does not contain a supported structure file" file_to_read = supported_files[0] if len(supported_files): - print( - f"Warning: more than one supported files found! Reading the first one: {file_to_read}" + self.logger.warning( + messages("multiple_structure_files").format(file_to_read) ) + atoms = read(os.path.join(self.path, file_to_read), index=":") if len(atoms) > 1: - print( - f"Warning: structure file {file_to_read} has multiple structures, picking the first one." + self.logger.warning( + messages("multiple_structure_images").format(file_to_read) ) atoms = atoms[0] self.atoms = atoms.copy() @@ -93,7 +105,10 @@ def read_input(self): conv_property=self.converge_property, path=self.path, atoms=self.atoms, + logger=self.logger, ) + # make sure input contains only electronics step related stuff + # todo: these should be more decoupled from VASP self.reference_calculation.no_tetrahedron_smearing() self.reference_calculation.set_to_singlepoint() elif self.package == PeriodicDftPackages.qe: @@ -120,12 +135,13 @@ def run_calcs(self): # calc_low has the converged mesh # since increasing the mesh does not bring significant gain self.converged_calc = calc_low - print("Convergence found!") + self.logger.info(messages("converged")) os.chdir("..") return else: calc_low = calc_high - print("Uh-oh, no convergence found.") + + self.logger.warning(messages("unconverged")) os.chdir("..") # we don't need to record the results separately, # they are automatically available in the calculation objects @@ -143,6 +159,11 @@ def __init__(self, workdir, path, conv_property, package, eps, **kwargs): # initialize a series of calculations # setting attribute to 'etotal' + def read_input(self): + ConvergenceTracker.read_input(self) + # additionally stop it trying to manipulate kpoints + self.reference_calculation.no_kspacing() + def find_kpoint_series(self): cell_lengths = self.atoms.cell.cellpar()[0:3] @@ -162,6 +183,10 @@ def find_kpoint_series(self): if len(kpoint_series) > 0 and kpoints == kpoint_series[-1]: continue + # if any is 0, do not add + if any(np.array(kpoints) == 0): + continue + kpoint_series.append(kpoints) self.kpoint_series = kpoint_series @@ -175,6 +200,7 @@ def setup_calcs(self): conv_property=self.converge_property, atoms=self.atoms, calculator=self.reference_calculation._calculator, + logger=self.logger, ) calculation.kpoints = kpoints calculations.append(calculation) @@ -189,7 +215,7 @@ def run_calcs(self): try: self.converged_kpoints = self.converged_calc.kpoints except AttributeError: - print("No converged kpoint mesh found!") + self.logger.warning(messages("unconverged_kpts")) self.converged_kpoints = [-1, -1, -1] def show_results(self): @@ -206,8 +232,8 @@ def show_results(self): break import matplotlib.pyplot as plt - xs = np.array(xs) - ys = np.abs((np.array(ys) - ys[-1])) + xs = np.array(xs)[0:-1] + ys = np.abs(np.diff(ys)) fig = plt.figure() ax = fig.add_subplot(111) @@ -224,8 +250,10 @@ def show_results(self): ) ax.set_ylabel("Error / eV") + ax.get_xaxis().set_visible(False) plt.savefig(f"{self.workdir}/KpointConvergenceTrack.png") - print("Converged k-point set: ", self.converged_kpoints) + + self.logger.info(messages("converged_kpts").format(str(self.converged_kpoints))) class PwCutoffConvergenceTracker(ConvergenceTracker): diff --git a/xyttyxy/driver.py b/xyttyxy/driver.py index 1ec478f1..f07f6df8 100755 --- a/xyttyxy/driver.py +++ b/xyttyxy/driver.py @@ -3,6 +3,7 @@ from ase.io import read import argparse from utils import * +import logging if __name__ == "__main__": @@ -16,24 +17,35 @@ parser.add_argument("--convergence_property", default="etotal") parser.add_argument("--convergence_parameter", default="kpoints") + logger = logging.getLogger("ConvergenceTrackingDriver") + handler = logging.StreamHandler() + formatter = logging.Formatter( + "%(asctime)s - %(name)s - %(levelname)s - %(message)s" + ) + handler.setFormatter(formatter) + logger.addHandler(handler) + logger.setLevel(logging.DEBUG) + args = parser.parse_args() path = args.path try: package = PeriodicDftPackages[args.package] except KeyError: - print(f"{args.package} is not a supported periodic DFT package") + logger.error(messages("unsupported_package").format(args.package)) graceful_exit() try: convergence_property = ConvergenceProperty[args.convergence_property] except KeyError: - print(f"{args.convergence_property} is not a supported convergence property") + logger.error(messages("unsupported_property").format(args.convergence_property)) graceful_exit() try: convergence_parameter = ConvergenceParameter[args.convergence_parameter] except KeyError: - print(f"{args.convergence_parameter} is not a supported convergence parameter") + logger.error( + messages("unsupported_parameter").format(args.convergence_parameter) + ) graceful_exit() # switch on the convergence parameter for which convergence tracker to build @@ -45,6 +57,7 @@ conv_property=convergence_property, package=package, eps=float(args.epsilon), + logger=logger, ) elif convergence_parameter == ConvergenceParameter.encut: @@ -53,7 +66,7 @@ kpoints = [int(k) for k in args.kpoints[1:-1].split(",")] assert len(kpoints) == 3 except (ValueError, AssertionError): - print(f"invalid kpoints supplied: {args.kpoints}") + logger.error(messages("invalid_kpts").format(args.kpoints)) graceful_exit() tracker = PwCutoffConvergenceTracker( diff --git a/xyttyxy/tests/hoffman2_integration_test.sh b/xyttyxy/tests/hoffman2_integration_test.sh index 16b6efea..4f3f0f66 100755 --- a/xyttyxy/tests/hoffman2_integration_test.sh +++ b/xyttyxy/tests/hoffman2_integration_test.sh @@ -17,20 +17,20 @@ export VASP_BIN='/u/home/x/xyttyxy/selfcompiled-programs/compile/vasp-5.4.4/sour export VASP_COMMAND="mpirun -np 16 $VASP_BIN" semiconductors=(Si_primitive Si_conventional GaAs CuO) -insulators=(SiO2 Al2O3 Fe2O3) +insulators=(SiO2 NaCl Fe2O3) # SiO2 must decrease eps to 1e-3, otherwise will not converge metals=(Cu Ni Au) for material in ${semiconductors[@]}; do - echo $material + driver.py $material --eps 1e-3 done for material in ${insulators[@]}; do - echo $material + driver.py $material --eps 1e-3 done for material in ${metals[@]}; do - echo $material + driver.py $material --eps 1e-3 done diff --git a/xyttyxy/utils.py b/xyttyxy/utils.py index 6ede47b7..92fa2c78 100644 --- a/xyttyxy/utils.py +++ b/xyttyxy/utils.py @@ -25,3 +25,26 @@ class ConvergenceParameter(Enum): def graceful_exit(): print("aborting program") exit() + + +def messages(key): + _msg = { + "no_incar": "No {:s} exists at path {:s} specified", + "multiple_incar": "Multiple matching {:s} files found, picking one of them", + "no_incar_final": "No valid VASP incar files found", + "no_calculation_input": "Either path to an INCAR or a _calculator object must be supplied", + "set_to_singlepoint": "setting to a single point calculation for convergence tracking", + "ignore_kspacing": "Ignoring KSPACING in input", + "no_etotal": "Total energy not available yet, call VaspCalculation.run first", + "multiple_structure_files": "more than one supported files found! Reading the first one: {:s}", + "multiple_structure_images": "structure file {:s} has multiple structures, picking the first one", + "converged": "Convergence found", + "unconverged": "No convergennce found", + "unconverged_kpts": "No converged kpoint mesh found!", + "converged_kpts": "Converged k-point set: {:s}", + "unsupported_package": "{:s} is not a supported periodic DFT package", + "unsupported_property": "{:s} is not a supported convergence property", + "unsupported_parameter": "{:s} is not a supported convergence parameter", + "invalid_kpts": "invalid kpoints supplied: {:s}", + } + return _msg[key] From 514247d93f8f83d6d363bb98b4e19454f009516e Mon Sep 17 00:00:00 2001 From: Yantao Xia Date: Mon, 27 Mar 2023 23:27:12 -0700 Subject: [PATCH 11/15] issue_5: unit testing framework implemented added tests for all except driver and convergencetracker classes --- xyttyxy/calculation.py | 9 ++- xyttyxy/error_metric.py | 2 +- xyttyxy/test_unit.py | 151 ++++++++++++++++++++++++++++++++++++++++ 3 files changed, 156 insertions(+), 6 deletions(-) create mode 100644 xyttyxy/test_unit.py diff --git a/xyttyxy/calculation.py b/xyttyxy/calculation.py index d09714ea..506c9704 100644 --- a/xyttyxy/calculation.py +++ b/xyttyxy/calculation.py @@ -16,7 +16,7 @@ def __init__(self, name, conv_property, atoms, path, **kwargs): if "logger" in kwargs.keys(): self.logger = kwargs["logger"] else: - self.logger = getLogger("Calculation") # level defaults to warning + self.logger = logging.getLogger("Calculation") # level defaults to warning @property def raw_value(self): @@ -56,7 +56,6 @@ def __init__( _calculator = Vasp() try: _calculator.read_incar(filename=os.path.join(self.path, "INCAR")) - except FileNotFoundError: self.logger.warning(messages("no_incar").format("INCAR", self.path)) try: @@ -119,9 +118,9 @@ def no_kspacing(self): @property def etotal(self): - # this should be tested as a read-only attribute - if self._calculator.calculation_required(self.atoms, ["energy"]): - self.logger.error(messages("no_etotal")) + # if self._calculator.calculation_required(self.atoms, ["energy"]): + if self.calculation_required: + raise Exception(messages("no_etotal")) return self.atoms.get_potential_energy() @kpoints.setter diff --git a/xyttyxy/error_metric.py b/xyttyxy/error_metric.py index 1d2244f8..2579be53 100644 --- a/xyttyxy/error_metric.py +++ b/xyttyxy/error_metric.py @@ -28,7 +28,7 @@ def error(self, calc_0, calc_1): v_diff = abs(v0 - v1) if self.fractional: - return v_diff / v0 + return v_diff / abs(v0) else: return v_diff diff --git a/xyttyxy/test_unit.py b/xyttyxy/test_unit.py new file mode 100644 index 00000000..24ce7e78 --- /dev/null +++ b/xyttyxy/test_unit.py @@ -0,0 +1,151 @@ +from calculation import Calculation, VaspCalculation +from utils import ConvergenceProperty, messages +from error_metric import ErrorMetricScalar +from ase.io import read +from ase.calculators.vasp import Vasp +import os +import pytest + + +@pytest.fixture +def si_primitive_path(): + testdata = os.getenv("REWOTE_TEST_DATA") + return os.path.join(testdata, "si_primitive") + + +@pytest.fixture +def si_primitive_atoms(si_primitive_path): + return read(os.path.join(si_primitive_path, "POSCAR")) + + +@pytest.fixture +def si_primitive_calculator(si_primitive_path): + return Vasp(directory=si_primitive_path, restart=True) + + +def test_calculation_abstract(si_primitive_atoms, si_primitive_path): + with pytest.raises(TypeError): + Calculation( + "test_name", + ConvergenceProperty.etotal, + si_primitive_atoms, + si_primitive_path, + ) + + +def test_vasp_calculation(si_primitive_atoms, si_primitive_path): + try: + VaspCalculation( + "test_name", + ConvergenceProperty.etotal, + si_primitive_atoms, + si_primitive_path, + ) + except TypeError as ex: + assert ( + False + ), f"VaspCalculation constructor raised an exception {ex} when path {calc_path} is passed in" + + +def test_vasp_calculation_ref(si_primitive_atoms, si_primitive_calculator): + try: + VaspCalculation( + "test_name", + ConvergenceProperty.etotal, + si_primitive_atoms, + calculator=si_primitive_calculator, + ) + + except TypeError as ex: + assert ( + False + ), f"VaspCalculation constructor raised an exception {ex} when calculator is passed in" + + +@pytest.fixture +def si_primitive_calculation(si_primitive_atoms, si_primitive_path): + calculation = VaspCalculation( + "test_name", ConvergenceProperty.etotal, si_primitive_atoms, si_primitive_path + ) + return calculation + + +def test_vasp_calculation_kpoints(si_primitive_calculation): + # ensure kpoints info not read in + # actually kpoints should probably be read by default and then cleared in KpointConvergenceTracker + assert si_primitive_calculation.kpoints == (1, 1, 1) + + +def test_vasp_calculation_no_tetrahedron_smearing(si_primitive_calculation): + calc = si_primitive_calculation._calculator + assert calc.int_params["ismear"] == -5 + si_primitive_calculation.no_tetrahedron_smearing() + assert calc.int_params["ismear"] == 0 + + +def test_vasp_calculation_no_kspacing(si_primitive_calculation): + calc = si_primitive_calculation._calculator + assert calc.float_params["kspacing"] == 0.022 + si_primitive_calculation.no_kspacing() + assert calc.float_params["kspacing"] == None + + +def test_vasp_calculation_set_to_singlepoint(si_primitive_calculation): + calc = si_primitive_calculation._calculator + assert calc.int_params["ibrion"] == 2 + assert calc.int_params["nsw"] == 500 + si_primitive_calculation.set_to_singlepoint() + assert calc.int_params["ibrion"] == -1 + assert calc.int_params["nsw"] == 0 + + +def test_vasp_calculation_calculation_required(si_primitive_calculation): + with pytest.raises(Exception, match=messages("no_etotal")): + e = si_primitive_calculation.etotal + + +@pytest.fixture +def si_primitive_calculation_222(si_primitive_atoms, si_primitive_path): + # bypassed the restriction to not set etotal directly + path = os.path.join(si_primitive_path, "2_2_2") + calculator = Vasp(directory=path, restart=True) + calculation = VaspCalculation( + path, # avoids resetting calculator + ConvergenceProperty.etotal, + si_primitive_atoms, + calculator=calculator, + ) + calculation.calculation_required = False + return calculation + + +@pytest.fixture +def si_primitive_calculation_444(si_primitive_atoms, si_primitive_path): + path = os.path.join(si_primitive_path, "4_4_4") + calculator = Vasp(directory=path, restart=True) + calculation = VaspCalculation( + path, ConvergenceProperty.etotal, si_primitive_atoms, calculator=calculator + ) + calculation.calculation_required = False + return calculation + + +def test_error_metric_scalar( + si_primitive_calculation_222, si_primitive_calculation_444 +): + error_metric = ErrorMetricScalar(fractional=False) + error = error_metric.error( + si_primitive_calculation_222, si_primitive_calculation_444 + ) + + assert abs(error - 0.15795956) < 1e-10 + + +def test_error_metric_scalar_fractional( + si_primitive_calculation_222, si_primitive_calculation_444 +): + error_metric = ErrorMetricScalar(fractional=True) + error = error_metric.error( + si_primitive_calculation_222, si_primitive_calculation_444 + ) + assert abs(error - 0.014776226780188476) < 1e-10 From cff15971075b11d6d34acf11a15b0e5f7616302e Mon Sep 17 00:00:00 2001 From: Yantao Xia Date: Tue, 28 Mar 2023 14:57:15 -0700 Subject: [PATCH 12/15] 1. added tests for convergencetracker and kpointconvergencetracker 2. listed requirements --- xyttyxy/convergence_tracker.py | 44 ++++++---------- xyttyxy/driver.py | 9 +++- xyttyxy/pyproject.toml | 13 +++++ xyttyxy/test_unit.py | 91 +++++++++++++++++++++++++++++++++- 4 files changed, 124 insertions(+), 33 deletions(-) create mode 100644 xyttyxy/pyproject.toml diff --git a/xyttyxy/convergence_tracker.py b/xyttyxy/convergence_tracker.py index f4e92aeb..9184c41d 100644 --- a/xyttyxy/convergence_tracker.py +++ b/xyttyxy/convergence_tracker.py @@ -33,41 +33,31 @@ def __init__( self, workdir, path, - converge_property, + convergence_property, package=PeriodicDftPackages.VASP, eps=1e-5, + logger=getLogger("ConvergenceTracker"), **kwargs, ): """Constructor; should initialize the series of calculations but not start them. Must be overriden """ - - if converge_property == ConvergenceProperty.etotal: + if convergence_property == ConvergenceProperty.etotal: self.error_metric = ErrorMetricScalar() - elif converge_property == ConvergenceProperty.phonon_modes: + elif convergence_property == ConvergenceProperty.phonon_modes: self.error_metric = ErrorMetricVector() - self.converge_property = converge_property + self.convergence_property = convergence_property self.path = path self.package = package self.eps = eps - - if "logger" in kwargs.keys(): - self.logger = kwargs["logger"] - else: - self.logger = getLogger("ConvergenceTracker") # level defaults to warning + self.logger = logger if workdir: self.workdir = workdir else: self.workdir = self.path - # less important parameters - defined_params = "max_trials" - for key in defined_params: - if key in kwargs: - setattr(self, key, kwargs[key]) - self.read_structure() def read_structure(self): @@ -102,7 +92,7 @@ def read_input(self): if self.package == PeriodicDftPackages.vasp: self.reference_calculation = VaspCalculation( name="reference", - conv_property=self.converge_property, + conv_property=self.convergence_property, path=self.path, atoms=self.atoms, logger=self.logger, @@ -152,12 +142,11 @@ def show_results(self): class KpointConvergenceTracker(ConvergenceTracker): - def __init__(self, workdir, path, conv_property, package, eps, **kwargs): - ConvergenceTracker.__init__( - self, workdir, path, conv_property, package, eps, **kwargs - ) - # initialize a series of calculations - # setting attribute to 'etotal' + def __init__(self, min_ka, max_ka, num_ka, *args, **kwargs): + ConvergenceTracker.__init__(self, *args, **kwargs) + self.min_ka = min_ka + self.max_ka = max_ka + self.num_ka = num_ka def read_input(self): ConvergenceTracker.read_input(self) @@ -167,14 +156,9 @@ def read_input(self): def find_kpoint_series(self): cell_lengths = self.atoms.cell.cellpar()[0:3] - # should not be magic numbers - min_ka = 10 - max_ka = 80 - num_ka = 10 - # loop over ka values. kpoint_series = [] - for ka in np.linspace(min_ka, max_ka, 10): + for ka in np.linspace(self.min_ka, self.max_ka, self.num_ka): kpoints = [] for axis_length in cell_lengths: kpoints.append(int(ka / axis_length)) @@ -197,7 +181,7 @@ def setup_calcs(self): for kpoints in self.kpoint_series: calculation = VaspCalculation( name="_".join([str(k) for k in kpoints]), - conv_property=self.converge_property, + conv_property=self.convergence_property, atoms=self.atoms, calculator=self.reference_calculation._calculator, logger=self.logger, diff --git a/xyttyxy/driver.py b/xyttyxy/driver.py index f07f6df8..3f0b7f68 100755 --- a/xyttyxy/driver.py +++ b/xyttyxy/driver.py @@ -16,7 +16,9 @@ parser.add_argument("-e", "--epsilon", default=1e-5) parser.add_argument("--convergence_property", default="etotal") parser.add_argument("--convergence_parameter", default="kpoints") - + parser.add_argument("--min-ka", default=10) + parser.add_argument("--max-ka", default=80) + parser.add_argument("--num-ka", default=10) logger = logging.getLogger("ConvergenceTrackingDriver") handler = logging.StreamHandler() formatter = logging.Formatter( @@ -52,9 +54,12 @@ if convergence_parameter == ConvergenceParameter.kpoints: tracker = KpointConvergenceTracker( + min_ka=args.min_ka, + max_ka=args.max_ka, + num_ka=args.num_ka, workdir=args.workdir, path=path, - conv_property=convergence_property, + convergence_property=convergence_property, package=package, eps=float(args.epsilon), logger=logger, diff --git a/xyttyxy/pyproject.toml b/xyttyxy/pyproject.toml new file mode 100644 index 00000000..6801a429 --- /dev/null +++ b/xyttyxy/pyproject.toml @@ -0,0 +1,13 @@ +[tool.pytest.ini_options] +minversion = "6.0" +addopts = "-ra" +testpaths = [ + "tests", + "integration", +] + +cache_dir = '.pytest_cache' + + +[build-system] +requires = ["setuptools >= 49.6", "ase >= 3.21.1", "matplotlib >= 3.7.1", "python >= 3.9.2", "numpy >= 1.20.1"] diff --git a/xyttyxy/test_unit.py b/xyttyxy/test_unit.py index 24ce7e78..90cda490 100644 --- a/xyttyxy/test_unit.py +++ b/xyttyxy/test_unit.py @@ -1,8 +1,9 @@ from calculation import Calculation, VaspCalculation -from utils import ConvergenceProperty, messages +from utils import ConvergenceProperty, messages, PeriodicDftPackages from error_metric import ErrorMetricScalar from ase.io import read from ase.calculators.vasp import Vasp +from convergence_tracker import ConvergenceTracker, KpointConvergenceTracker import os import pytest @@ -149,3 +150,91 @@ def test_error_metric_scalar_fractional( si_primitive_calculation_222, si_primitive_calculation_444 ) assert abs(error - 0.014776226780188476) < 1e-10 + + +def test_convergence_tracker_abstract(si_primitive_path): + with pytest.raises(TypeError): + ConvergenceTracker( + ".", + si_primitive_path, + ConvergenceProperty.etotal, + PeriodicDftPackages.VASP, + eps=1e-5, + ) + + +def test_kpoint_convergence_tracker(si_primitive_path): + try: + KpointConvergenceTracker( + 10, + 80, + 10, + si_primitive_path, + si_primitive_path, + ConvergenceProperty.etotal, + PeriodicDftPackages.VASP, + eps=1e-5, + ) + except TypeError as ex: + assert ( + False + ), f"KpointConvergenceTracker constructor raised an exception {ex} when path {si_primitive_path} is passed in" + + +@pytest.fixture +def kpoint_convergence_tracker(si_primitive_path): + tracker = KpointConvergenceTracker( + 10, + 80, + 10, + si_primitive_path, + si_primitive_path, + ConvergenceProperty.etotal, + PeriodicDftPackages.VASP, + eps=1e-5, + ) + return tracker + + +def test_kpoint_convergence_tracker_read_input(kpoint_convergence_tracker): + tracker = kpoint_convergence_tracker + tracker.read_input() + calc = tracker.reference_calculation + assert isinstance(calc, VaspCalculation) + assert calc._calculator.int_params["ismear"] == 0 + assert calc._calculator.calculation_required + + +def test_kpoint_convergence_tracker_find_kpoint_series(kpoint_convergence_tracker): + tracker = kpoint_convergence_tracker + tracker.read_input() + tracker.find_kpoint_series() + + expected_kpts = [ + [2, 2, 2], + [4, 4, 4], + [6, 6, 6], + [8, 8, 8], + [10, 10, 10], + [12, 12, 12], + [14, 14, 14], + [16, 16, 16], + [18, 18, 18], + [20, 20, 20], + ] + + assert tracker.kpoint_series == expected_kpts + + +@pytest.mark.skip( + reason="no restarting implemented so can't build fixture. re-running is expensive" +) +def test_kpoint_convergence_tracker_run_calcs(kpoint_convergence_tracker): + pass + + +@pytest.mark.skip( + reason="no restarting implemented so can't build fixture. re-running is expensive" +) +def test_kpoint_convergence_tracker_show_results(kpoint_convergence_tracker): + pass From dc1d60b3ea54d278c424e1856d3082f4a3567db8 Mon Sep 17 00:00:00 2001 From: Yantao Xia Date: Tue, 28 Mar 2023 15:36:34 -0700 Subject: [PATCH 13/15] added uml class diagrams --- xyttyxy/calculation.py | 12 ++--- xyttyxy/classes.plantuml | 93 +++++++++++++++++++++++++++++++++ xyttyxy/classes.png | Bin 0 -> 81716 bytes xyttyxy/convergence_tracker.py | 4 +- 4 files changed, 101 insertions(+), 8 deletions(-) create mode 100644 xyttyxy/classes.plantuml create mode 100644 xyttyxy/classes.png diff --git a/xyttyxy/calculation.py b/xyttyxy/calculation.py index 506c9704..46917cec 100644 --- a/xyttyxy/calculation.py +++ b/xyttyxy/calculation.py @@ -7,8 +7,8 @@ class Calculation(ABC): @abstractmethod - def __init__(self, name, conv_property, atoms, path, **kwargs): - self.conv_property = conv_property + def __init__(self, name, convergence_property, atoms, path, **kwargs): + self.convergence_property = convergence_property self.atoms = atoms.copy() self.path = path self.name = name @@ -20,9 +20,9 @@ def __init__(self, name, conv_property, atoms, path, **kwargs): @property def raw_value(self): - if self.conv_property == ConvergenceProperty.etotal: + if self.convergence_property == ConvergenceProperty.etotal: return self.etotal - elif self.conv_property == ConvergenceProperty.force: + elif self.convergence_property == ConvergenceProperty.force: raise NotImplementedError @property @@ -47,9 +47,9 @@ def run(self): class VaspCalculation(Calculation): def __init__( - self, name, conv_property, atoms, path=None, calculator=None, **kwargs + self, name, convergence_property, atoms, path=None, calculator=None, **kwargs ): - Calculation.__init__(self, name, conv_property, atoms, path, **kwargs) + Calculation.__init__(self, name, convergence_property, atoms, path, **kwargs) from ase.calculators.vasp import Vasp if path: diff --git a/xyttyxy/classes.plantuml b/xyttyxy/classes.plantuml new file mode 100644 index 00000000..a2f8b691 --- /dev/null +++ b/xyttyxy/classes.plantuml @@ -0,0 +1,93 @@ +@startuml classes +skinparam dpi 300 +set namespaceSeparator none +class "Calculation" as xyttyxy.calculation.Calculation { + atoms + convergence_property + etotal + kpoints + logger : NoneType, RootLogger, Logger + name + path + raw_value + run() +} +class "ConvergenceParameter" as xyttyxy.utils.ConvergenceParameter { + name +} +class "ConvergenceProperty" as xyttyxy.utils.ConvergenceProperty { + name +} +class "ConvergenceTracker" as xyttyxy.convergence_tracker.ConvergenceTracker { + atoms + converged_calc + convergence_property + eps : float + error_metric + logger : RootLogger + package + path + reference_calculation + workdir + read_input() + read_structure() + run_calcs() + setup_calcs() + show_results() +} +class "ErrorMetric" as xyttyxy.error_metric.ErrorMetric { + error + fractional : bool +} +class "ErrorMetricMatrix" as xyttyxy.error_metric.ErrorMetricMatrix { + error(calc_0, calc_1) +} +class "ErrorMetricScalar" as xyttyxy.error_metric.ErrorMetricScalar { + error(calc_0, calc_1) +} +class "ErrorMetricVector" as xyttyxy.error_metric.ErrorMetricVector { + error(calc_0, calc_1) +} +class "KpointConvergenceTracker" as xyttyxy.convergence_tracker.KpointConvergenceTracker { + calculations : list + converged_kpoints : list + kpoint_series : list + max_ka + min_ka + num_ka + find_kpoint_series() + read_input() + run_calcs() + setup_calcs() + show_results() +} +class "PeriodicDftPackages" as xyttyxy.utils.PeriodicDftPackages { + name +} +class "PwCutoffConvergenceTracker" as xyttyxy.convergence_tracker.PwCutoffConvergenceTracker { +} +class "VaspCalculation" as xyttyxy.calculation.VaspCalculation { + calculation_required : bool + etotal + kpoints + no_kspacing() + no_tetrahedron_smearing() + run() + set_to_singlepoint() +} +xyttyxy.calculation.VaspCalculation --|> xyttyxy.calculation.Calculation +xyttyxy.convergence_tracker.KpointConvergenceTracker --|> xyttyxy.convergence_tracker.ConvergenceTracker +xyttyxy.convergence_tracker.PwCutoffConvergenceTracker --|> xyttyxy.convergence_tracker.ConvergenceTracker +xyttyxy.error_metric.ErrorMetricMatrix --|> xyttyxy.error_metric.ErrorMetric +xyttyxy.error_metric.ErrorMetricScalar --|> xyttyxy.error_metric.ErrorMetric +xyttyxy.error_metric.ErrorMetricVector --|> xyttyxy.error_metric.ErrorMetric +' manual edits +class "Enum" as python.enum { + error +} +xyttyxy.utils.ConvergenceParameter --|> python.enum +xyttyxy.utils.ConvergenceProperty --|> python.enum +xyttyxy.utils.PeriodicDftPackages --|> python.enum +xyttyxy.calculation.VaspCalculation --* xyttyxy.convergence_tracker.KpointConvergenceTracker +xyttyxy.error_metric.ErrorMetricScalar --* xyttyxy.convergence_tracker.KpointConvergenceTracker +@enduml diff --git a/xyttyxy/classes.png b/xyttyxy/classes.png new file mode 100644 index 0000000000000000000000000000000000000000..eb49c71244dedac0a66f614123a00353199347e2 GIT binary patch literal 81716 zcmce;by!tv*EMbH)zbIdWuT)vXx0x0)z?p?cf4Mj+hSNhtuJK(LsI&_!dCfC9v-ZZy+IoW~US;|W!QlpYd zHT>q5Z>gVglmu5APPiuGWe^)xrcS9BT6Hh1t2%dv^Jn*_#_`4(qf|XMd`)P0k3HqF z=<^i6WLaLp>w(V&LPAa2i5kgYk&E9Q(ye_nnactjCqys1BR+>DSs;>-MV z!n+K_43ZV^EnoYFRZkIyifTTbx8z3RbNpRxqgmDVBVbaA)- zB8957xnM|7~q=^wsOBw_2SmfL-EVw|2dZy-!3a=N`tHYM9j18(JBhqAk$KC~~1X{Pb4q@$t~En|1LQ5RBfdAM-nlI7?z;D3;$MGNzbXToQzzDhj-mn 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convergence_property=self.convergence_property, path=self.path, atoms=self.atoms, logger=self.logger, @@ -181,7 +181,7 @@ def setup_calcs(self): for kpoints in self.kpoint_series: calculation = VaspCalculation( name="_".join([str(k) for k in kpoints]), - conv_property=self.convergence_property, + convergence_property=self.convergence_property, atoms=self.atoms, calculator=self.reference_calculation._calculator, logger=self.logger, From 4665a75270930e26b6585095b8701ef561b082f0 Mon Sep 17 00:00:00 2001 From: Yantao Xia Date: Tue, 28 Mar 2023 15:57:09 -0700 Subject: [PATCH 14/15] added test suite data --- xyttyxy/driver.py | 20 +- xyttyxy/tests/si_primitive/2_2_2/CONTCAR | 13 + xyttyxy/tests/si_primitive/2_2_2/DOSCAR | 307 + xyttyxy/tests/si_primitive/2_2_2/EIGENVAL | 26 + xyttyxy/tests/si_primitive/2_2_2/IBZKPT | 5 + xyttyxy/tests/si_primitive/2_2_2/INCAR | 22 + xyttyxy/tests/si_primitive/2_2_2/KPOINTS | 5 + xyttyxy/tests/si_primitive/2_2_2/OSZICAR | 17 + xyttyxy/tests/si_primitive/2_2_2/OUTCAR | 1329 ++++ xyttyxy/tests/si_primitive/2_2_2/PCDAT | 11 + xyttyxy/tests/si_primitive/2_2_2/POSCAR | 10 + xyttyxy/tests/si_primitive/2_2_2/POTCAR | 2208 ++++++ xyttyxy/tests/si_primitive/2_2_2/REPORT | 0 xyttyxy/tests/si_primitive/2_2_2/XDATCAR | 10 + xyttyxy/tests/si_primitive/2_2_2/ase-sort.dat | 2 + xyttyxy/tests/si_primitive/2_2_2/vasp.out | 0 xyttyxy/tests/si_primitive/2_2_2/vasprun.xml | 1013 +++ xyttyxy/tests/si_primitive/4_4_4/CONTCAR | 13 + xyttyxy/tests/si_primitive/4_4_4/DOSCAR | 307 + xyttyxy/tests/si_primitive/4_4_4/EIGENVAL | 106 + xyttyxy/tests/si_primitive/4_4_4/IBZKPT | 13 + xyttyxy/tests/si_primitive/4_4_4/INCAR | 22 + xyttyxy/tests/si_primitive/4_4_4/KPOINTS | 5 + xyttyxy/tests/si_primitive/4_4_4/OSZICAR | 17 + xyttyxy/tests/si_primitive/4_4_4/OUTCAR | 1457 ++++ xyttyxy/tests/si_primitive/4_4_4/PCDAT | 11 + xyttyxy/tests/si_primitive/4_4_4/POSCAR | 10 + xyttyxy/tests/si_primitive/4_4_4/POTCAR | 2208 ++++++ xyttyxy/tests/si_primitive/4_4_4/REPORT | 0 xyttyxy/tests/si_primitive/4_4_4/XDATCAR | 10 + xyttyxy/tests/si_primitive/4_4_4/ase-sort.dat | 2 + xyttyxy/tests/si_primitive/4_4_4/vasp.out | 0 xyttyxy/tests/si_primitive/4_4_4/vasprun.xml | 1109 +++ xyttyxy/tests/si_primitive/CONTCAR | 13 + xyttyxy/tests/si_primitive/DOSCAR | 307 + xyttyxy/tests/si_primitive/EIGENVAL | 846 ++ xyttyxy/tests/si_primitive/IBZKPT | 411 + xyttyxy/tests/si_primitive/INCAR | 22 + xyttyxy/tests/si_primitive/KPOINTS | 5 + .../si_primitive/KpointConvergenceTrack.png | Bin 0 -> 18550 bytes xyttyxy/tests/si_primitive/OSZICAR | 41 + xyttyxy/tests/si_primitive/OUTCAR | 6790 +++++++++++++++++ xyttyxy/tests/si_primitive/PCDAT | 11 + xyttyxy/tests/si_primitive/POSCAR | 10 + xyttyxy/tests/si_primitive/POTCAR | 2208 ++++++ xyttyxy/tests/si_primitive/REPORT | 0 xyttyxy/tests/si_primitive/XDATCAR | 40 + xyttyxy/tests/si_primitive/ase-sort.dat | 2 + xyttyxy/tests/si_primitive/geo-opt.py | 40 + xyttyxy/tests/si_primitive/job.sh | 18 + xyttyxy/tests/si_primitive/si_primitive.incar | 21 + .../tests/si_primitive/si_primitive.poscar | 10 + xyttyxy/tests/si_primitive/vasp.out | 83 + xyttyxy/tests/si_primitive/vasprun.xml | 2649 +++++++ xyttyxy/usage.md | 10 + 55 files changed, 23815 insertions(+), 10 deletions(-) create mode 100644 xyttyxy/tests/si_primitive/2_2_2/CONTCAR create mode 100644 xyttyxy/tests/si_primitive/2_2_2/DOSCAR create mode 100644 xyttyxy/tests/si_primitive/2_2_2/EIGENVAL create mode 100644 xyttyxy/tests/si_primitive/2_2_2/IBZKPT create mode 100644 xyttyxy/tests/si_primitive/2_2_2/INCAR create mode 100644 xyttyxy/tests/si_primitive/2_2_2/KPOINTS create mode 100644 xyttyxy/tests/si_primitive/2_2_2/OSZICAR create mode 100644 xyttyxy/tests/si_primitive/2_2_2/OUTCAR create mode 100644 xyttyxy/tests/si_primitive/2_2_2/PCDAT create mode 100644 xyttyxy/tests/si_primitive/2_2_2/POSCAR create mode 100644 xyttyxy/tests/si_primitive/2_2_2/POTCAR create mode 100644 xyttyxy/tests/si_primitive/2_2_2/REPORT create mode 100644 xyttyxy/tests/si_primitive/2_2_2/XDATCAR create mode 100644 xyttyxy/tests/si_primitive/2_2_2/ase-sort.dat create mode 100644 xyttyxy/tests/si_primitive/2_2_2/vasp.out create mode 100644 xyttyxy/tests/si_primitive/2_2_2/vasprun.xml create mode 100644 xyttyxy/tests/si_primitive/4_4_4/CONTCAR create mode 100644 xyttyxy/tests/si_primitive/4_4_4/DOSCAR create mode 100644 xyttyxy/tests/si_primitive/4_4_4/EIGENVAL create mode 100644 xyttyxy/tests/si_primitive/4_4_4/IBZKPT create mode 100644 xyttyxy/tests/si_primitive/4_4_4/INCAR create mode 100644 xyttyxy/tests/si_primitive/4_4_4/KPOINTS create mode 100644 xyttyxy/tests/si_primitive/4_4_4/OSZICAR create mode 100644 xyttyxy/tests/si_primitive/4_4_4/OUTCAR create mode 100644 xyttyxy/tests/si_primitive/4_4_4/PCDAT create mode 100644 xyttyxy/tests/si_primitive/4_4_4/POSCAR create mode 100644 xyttyxy/tests/si_primitive/4_4_4/POTCAR create mode 100644 xyttyxy/tests/si_primitive/4_4_4/REPORT create mode 100644 xyttyxy/tests/si_primitive/4_4_4/XDATCAR create mode 100644 xyttyxy/tests/si_primitive/4_4_4/ase-sort.dat create mode 100644 xyttyxy/tests/si_primitive/4_4_4/vasp.out create mode 100644 xyttyxy/tests/si_primitive/4_4_4/vasprun.xml create mode 100644 xyttyxy/tests/si_primitive/CONTCAR create mode 100644 xyttyxy/tests/si_primitive/DOSCAR create mode 100644 xyttyxy/tests/si_primitive/EIGENVAL create mode 100644 xyttyxy/tests/si_primitive/IBZKPT create mode 100644 xyttyxy/tests/si_primitive/INCAR create mode 100644 xyttyxy/tests/si_primitive/KPOINTS create mode 100644 xyttyxy/tests/si_primitive/KpointConvergenceTrack.png create mode 100644 xyttyxy/tests/si_primitive/OSZICAR create mode 100644 xyttyxy/tests/si_primitive/OUTCAR create mode 100644 xyttyxy/tests/si_primitive/PCDAT create mode 100644 xyttyxy/tests/si_primitive/POSCAR create mode 100644 xyttyxy/tests/si_primitive/POTCAR create mode 100644 xyttyxy/tests/si_primitive/REPORT create mode 100644 xyttyxy/tests/si_primitive/XDATCAR create mode 100644 xyttyxy/tests/si_primitive/ase-sort.dat create mode 100644 xyttyxy/tests/si_primitive/geo-opt.py create mode 100644 xyttyxy/tests/si_primitive/job.sh create mode 100644 xyttyxy/tests/si_primitive/si_primitive.incar create mode 100644 xyttyxy/tests/si_primitive/si_primitive.poscar create mode 100644 xyttyxy/tests/si_primitive/vasp.out create mode 100644 xyttyxy/tests/si_primitive/vasprun.xml create mode 100644 xyttyxy/usage.md diff --git a/xyttyxy/driver.py b/xyttyxy/driver.py index 3f0b7f68..42209804 100755 --- a/xyttyxy/driver.py +++ b/xyttyxy/driver.py @@ -9,16 +9,16 @@ if __name__ == "__main__": # read string input and convert everything to objects parser = argparse.ArgumentParser() - parser.add_argument("path") # positional - parser.add_argument("-p", "--package", default="vasp") - parser.add_argument("-d", "--workdir", default=None) - parser.add_argument("-k", "--kpoints", default="[3,3,3]") - parser.add_argument("-e", "--epsilon", default=1e-5) - parser.add_argument("--convergence_property", default="etotal") - parser.add_argument("--convergence_parameter", default="kpoints") - parser.add_argument("--min-ka", default=10) - parser.add_argument("--max-ka", default=80) - parser.add_argument("--num-ka", default=10) + parser.add_argument("path", help="path to structure files (POSCAR-like, cif, extended-xyz) and calculation input files (only VASP INCAR-like files supported)") # positional + parser.add_argument("-p", "--package", default="vasp", help="periodic dft package to use. Only VASP is supported.") + parser.add_argument("-d", "--workdir", default=None, help="where to put the output file (the convergence plot)") + parser.add_argument("-k", "--kpoints", default="[3,3,3]", help="regular kpoints mesh for converging cutoff. not implemented yet. ") + parser.add_argument("-e", "--epsilon", default=1e-5, help="convergence criteria, e.g. eV/Ry for VASP/QE, ") + parser.add_argument("--convergence_property", default="etotal", help="the property to converge. Only total energy (etotal) is supported. ") + parser.add_argument("--convergence_parameter", default="kpoints", help="calculation parameter to vary. Only kpoints is supported. ") + parser.add_argument("--min-ka", default=10, help="for kpoints convergence. The minimum spacing, in *, assuming uniform spacing in all 3 dimensions") + parser.add_argument("--max-ka", default=80, help="for kpoints convergence. The maximum spacing") + parser.add_argument("--num-ka", default=10, help="for kpoints convergence. Number of k-point meshes to try. Note that actual number might be lower since identical meshes may be produced") logger = logging.getLogger("ConvergenceTrackingDriver") handler = logging.StreamHandler() formatter = logging.Formatter( diff --git a/xyttyxy/tests/si_primitive/2_2_2/CONTCAR b/xyttyxy/tests/si_primitive/2_2_2/CONTCAR new file mode 100644 index 00000000..8ff568e9 --- /dev/null +++ b/xyttyxy/tests/si_primitive/2_2_2/CONTCAR @@ -0,0 +1,13 @@ +Si + 1.00000000000000 + 0.0000000000000000 2.7342153964758302 2.7342153964758302 + 2.7342153964758302 0.0000000000000000 2.7342153964758302 + 2.7342153964758302 2.7342153964758302 0.0000000000000000 + Si + 2 +Direct + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.2500000000000000 0.2500000000000000 0.2500000000000000 + + 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 diff --git a/xyttyxy/tests/si_primitive/2_2_2/DOSCAR b/xyttyxy/tests/si_primitive/2_2_2/DOSCAR new file mode 100644 index 00000000..d88cedc8 --- 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0.3581E+00 0.1552E+02 + 12.450 0.7293E+01 0.1600E+02 + 12.516 0.1276E-01 0.1600E+02 + 12.581 0.0000E+00 0.1600E+02 + 12.646 0.0000E+00 0.1600E+02 + 12.711 0.0000E+00 0.1600E+02 + 12.777 0.0000E+00 0.1600E+02 + 12.842 0.0000E+00 0.1600E+02 + 12.907 0.0000E+00 0.1600E+02 + 12.972 0.0000E+00 0.1600E+02 + 13.038 0.0000E+00 0.1600E+02 + 13.103 0.0000E+00 0.1600E+02 + 13.168 0.0000E+00 0.1600E+02 + 13.233 0.0000E+00 0.1600E+02 + 13.299 0.0000E+00 0.1600E+02 diff --git a/xyttyxy/tests/si_primitive/2_2_2/EIGENVAL b/xyttyxy/tests/si_primitive/2_2_2/EIGENVAL new file mode 100644 index 00000000..5ffa3292 --- /dev/null +++ b/xyttyxy/tests/si_primitive/2_2_2/EIGENVAL @@ -0,0 +1,26 @@ + 2 2 1 1 + 0.2044081E+02 0.3866764E-09 0.3866764E-09 0.3866764E-09 0.1500000E-15 + 1.000000000000000E-004 + CAR + unknown system + 8 2 8 + + 0.2500000E+00 0.2500000E+00 0.2500000E+00 0.2500000E+00 + 1 -5.383440 1.000000 + 2 1.762128 1.000000 + 3 4.905663 1.000000 + 4 4.905663 1.000000 + 5 7.607937 0.000000 + 6 9.130674 0.000000 + 7 9.130674 0.000000 + 8 12.408913 0.000000 + + -0.2500000E+00 0.2500000E+00 0.2500000E+00 0.7500000E+00 + 1 -3.502515 1.000000 + 2 -0.674709 1.000000 + 3 2.182120 1.000000 + 4 3.487004 1.000000 + 5 7.183562 0.000000 + 6 10.077308 0.000000 + 7 11.296250 0.000000 + 8 11.519488 0.000000 diff --git a/xyttyxy/tests/si_primitive/2_2_2/IBZKPT b/xyttyxy/tests/si_primitive/2_2_2/IBZKPT new file mode 100644 index 00000000..f0e50710 --- /dev/null +++ b/xyttyxy/tests/si_primitive/2_2_2/IBZKPT @@ -0,0 +1,5 @@ +Automatically generated mesh + 2 +Reciprocal lattice + 0.25000000000000 0.25000000000000 0.25000000000000 96 + -0.25000000000000 0.25000000000000 0.25000000000000 288 diff --git a/xyttyxy/tests/si_primitive/2_2_2/INCAR b/xyttyxy/tests/si_primitive/2_2_2/INCAR new file mode 100644 index 00000000..027f14f8 --- /dev/null +++ b/xyttyxy/tests/si_primitive/2_2_2/INCAR @@ -0,0 +1,22 @@ +INCAR created by Atomic Simulation Environment + ENCUT = 400.000000 + POTIM = 0.150000 + SIGMA = 0.020000 + EDIFF = 1.00e-06 + EDIFFG = -1.00e-02 + ALGO = Very_Fast + GGA = PE + PREC = Accurate + IBRION = -1 + ISIF = 3 + ISMEAR = 0 + ISYM = 2 + NELM = 500 + NELMDL = -9 + NELMIN = 6 + NPAR = 4 + NSW = 0 + LCHARG = .FALSE. + LPLANE = .TRUE. + LWAVE = .FALSE. + LREAL = Auto diff --git a/xyttyxy/tests/si_primitive/2_2_2/KPOINTS b/xyttyxy/tests/si_primitive/2_2_2/KPOINTS new file mode 100644 index 00000000..2d98ea15 --- /dev/null +++ b/xyttyxy/tests/si_primitive/2_2_2/KPOINTS @@ -0,0 +1,5 @@ +KPOINTS created by Atomic Simulation Environment +0 +Monkhorst-Pack +2 2 2 +0 0 0 diff --git a/xyttyxy/tests/si_primitive/2_2_2/OSZICAR b/xyttyxy/tests/si_primitive/2_2_2/OSZICAR new file mode 100644 index 00000000..e485ad77 --- /dev/null +++ b/xyttyxy/tests/si_primitive/2_2_2/OSZICAR @@ -0,0 +1,17 @@ + N E dE d eps ncg rms rms(c) +RMM: 1 0.338197862264E+02 0.33820E+02 -0.14815E+03 16 0.487E+02 +RMM: 2 0.325266732011E+01 -0.30567E+02 -0.29377E+02 16 0.107E+02 +RMM: 3 -0.861746739984E+01 -0.11870E+02 -0.78632E+01 16 0.416E+01 +RMM: 4 -0.104371130739E+02 -0.18196E+01 -0.12744E+01 16 0.216E+01 +RMM: 5 -0.107741159425E+02 -0.33700E+00 -0.25618E+00 16 0.999E+00 +RMM: 6 -0.108513928277E+02 -0.77277E-01 -0.62156E-01 16 0.504E+00 +RMM: 7 -0.108735363270E+02 -0.22143E-01 -0.19370E-01 41 0.252E+00 +RMM: 8 -0.108755482700E+02 -0.20119E-02 -0.14391E-02 39 0.716E-01 +RMM: 9 -0.108756345295E+02 -0.86259E-04 -0.80275E-04 40 0.159E-01 0.482E+00 +RMM: 10 -0.107470609094E+02 0.12857E+00 -0.54125E-02 34 0.140E+00 0.296E+00 +RMM: 11 -0.106883736701E+02 0.58687E-01 -0.11748E-01 33 0.217E+00 0.183E-01 +RMM: 12 -0.106898171741E+02 -0.14435E-02 -0.22249E-03 37 0.352E-01 0.771E-02 +RMM: 13 -0.106900829505E+02 -0.26578E-03 -0.33675E-04 34 0.142E-01 0.560E-02 +RMM: 14 -0.106901147663E+02 -0.31816E-04 -0.55726E-05 35 0.589E-02 0.428E-03 +RMM: 15 -0.106901147558E+02 0.10444E-07 -0.38540E-06 35 0.158E-02 + 1 F= -.10690115E+02 E0= -.10690115E+02 d E =-.163369E-16 diff --git a/xyttyxy/tests/si_primitive/2_2_2/OUTCAR b/xyttyxy/tests/si_primitive/2_2_2/OUTCAR new file mode 100644 index 00000000..7e4b09a0 --- /dev/null +++ b/xyttyxy/tests/si_primitive/2_2_2/OUTCAR @@ -0,0 +1,1329 @@ + vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Mar 10 2023 13:05:35) complex + + executed on LinuxIFC date 2023.03.27 12:05:38 + running on 16 total cores + distrk: each k-point on 16 cores, 1 groups + distr: one band on NCORES_PER_BAND= 4 cores, 4 groups + + +-------------------------------------------------------------------------------------------------------- + + + INCAR: + POTCAR: PAW_PBE Si 05Jan2001 + POTCAR: PAW_PBE Si 05Jan2001 + VRHFIN =Si: s2p2 + LEXCH = PE + EATOM = 103.0669 eV, 7.5752 Ry + + TITEL = PAW_PBE Si 05Jan2001 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 1.500 partial core radius + POMASS = 28.085; ZVAL = 4.000 mass and valenz + RCORE = 1.900 outmost cutoff radius + RWIGS = 2.480; RWIGS = 1.312 wigner-seitz radius (au A) + ENMAX = 245.345; ENMIN = 184.009 eV + ICORE = 2 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 322.069 + DEXC = 0.000 + RMAX = 1.950 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 1.993 radius for radial grids + RDEPT = 1.837 core radius for aug-charge + + Atomic configuration + 6 entries + n l j E occ. + 1 0 0.50 -1785.8828 2.0000 + 2 0 0.50 -139.4969 2.0000 + 2 1 1.50 -95.5546 6.0000 + 3 0 0.50 -10.8127 2.0000 + 3 1 0.50 -4.0811 2.0000 + 3 2 1.50 -4.0817 0.0000 + Description + l E TYP RCUT TYP RCUT + 0 -10.8127223 23 1.900 + 0 -7.6451159 23 1.900 + 1 -4.0811372 23 1.900 + 1 2.4879257 23 1.900 + 2 -4.0817478 7 1.900 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + atomic valenz-charges read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 4 + number of lm-projection operators is LMMAX = 8 + + + ----------------------------------------------------------------------------- +| | +| ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): | +| | +| You have a (more or less) 'small supercell' and for smaller cells | +| it is recommended to use the reciprocal-space projection scheme! | +| The real space optimization is not efficient for small cells and it | +| is also less accurate ... | +| Therefore set LREAL=.FALSE. in the INCAR file | +| | + ----------------------------------------------------------------------------- + + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 19.84 + optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry + Optimized for a Real-space Cutoff 1.38 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 0 8 10.119 159.560 0.58E-04 0.11E-03 0.54E-07 + 0 8 10.119 115.863 0.56E-04 0.11E-03 0.54E-07 + 1 8 10.119 88.339 0.22E-03 0.17E-03 0.19E-06 + 1 8 10.119 48.592 0.22E-03 0.17E-03 0.18E-06 + PAW_PBE Si 05Jan2001 : + energy of atom 1 EATOM= -103.0669 + kinetic energy error for atom= 0.0012 (will be added to EATOM!!) + + + POSCAR: Si + positions in cartesian coordinates + No initial velocities read in + exchange correlation table for LEXCH = 8 + RHO(1)= 0.500 N(1) = 2000 + RHO(2)= 100.500 N(2) = 4000 + + + +-------------------------------------------------------------------------------------------------------- + + + ion position nearest neighbor table + 1 0.000 0.000 0.000- 2 2.37 2 2.37 2 2.37 2 2.37 + 2 0.250 0.250 0.250- 1 2.37 1 2.37 1 2.37 1 2.37 + + LATTYP: Found a face centered cubic cell. + ALAT = 5.4684307930 + + Lattice vectors: + + A1 = ( 0.0000000000, 2.7342153965, 2.7342153965) + A2 = ( 2.7342153965, 0.0000000000, 2.7342153965) + A3 = ( 2.7342153965, 2.7342153965, 0.0000000000) + + +Analysis of symmetry for initial positions (statically): +===================================================================== + Subroutine PRICEL returns: + Original cell was already a primitive cell. + + + Routine SETGRP: Setting up the symmetry group for a + face centered cubic supercell. + + + Subroutine GETGRP returns: Found 48 space group operations + (whereof 24 operations were pure point group operations) + out of a pool of 48 trial point group operations. + + +The static configuration has the point symmetry T_d . + The point group associated with its full space group is O_h . + + +Analysis of symmetry for dynamics (positions and initial velocities): +===================================================================== + Subroutine PRICEL returns: + Original cell was already a primitive cell. + + + Routine SETGRP: Setting up the symmetry group for a + face centered cubic supercell. + + + Subroutine GETGRP returns: Found 48 space group operations + (whereof 24 operations were pure point group operations) + out of a pool of 48 trial point group operations. + + +The dynamic configuration has the point symmetry T_d . + The point group associated with its full space group is O_h . + + + Subroutine INISYM returns: Found 48 space group operations + (whereof 24 operations are pure point group operations), + and found 1 'primitive' translations + + + + KPOINTS: KPOINTS created by Atomic Simulation Env + +Automatic generation of k-mesh. +Space group operators: + irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z + 1 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 1.000000 120.000000 -0.577350 -0.577350 -0.577350 0.000000 0.000000 0.000000 + 3 1.000000 120.000000 0.577350 0.577350 0.577350 0.000000 0.000000 0.000000 + 4 -1.000000 90.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 + 5 -1.000000 180.000000 0.000000 0.707107 0.707107 0.000000 0.000000 0.000000 + 6 -1.000000 90.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 + 7 1.000000 180.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 + 8 1.000000 120.000000 -0.577350 0.577350 0.577350 0.000000 0.000000 0.000000 + 9 1.000000 120.000000 -0.577350 0.577350 -0.577350 0.000000 0.000000 0.000000 + 10 -1.000000 90.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 + 11 -1.000000 90.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 12 -1.000000 180.000000 0.707107 0.000000 0.707107 0.000000 0.000000 0.000000 + 13 1.000000 120.000000 0.577350 -0.577350 0.577350 0.000000 0.000000 0.000000 + 14 1.000000 120.000000 -0.577350 -0.577350 0.577350 0.000000 0.000000 0.000000 + 15 1.000000 180.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 16 -1.000000 90.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 + 17 -1.000000 180.000000 0.707107 0.707107 0.000000 0.000000 0.000000 0.000000 + 18 -1.000000 90.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 19 1.000000 120.000000 0.577350 -0.577350 -0.577350 0.000000 0.000000 0.000000 + 20 1.000000 180.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 + 21 1.000000 120.000000 0.577350 0.577350 -0.577350 0.000000 0.000000 0.000000 + 22 -1.000000 180.000000 0.000000 -0.707107 0.707107 0.000000 0.000000 0.000000 + 23 -1.000000 180.000000 0.707107 -0.707107 0.000000 0.000000 0.000000 0.000000 + 24 -1.000000 180.000000 0.707107 0.000000 -0.707107 0.000000 0.000000 0.000000 + 25 -1.000000 0.000000 1.000000 0.000000 0.000000 0.250000 0.250000 0.250000 + 26 -1.000000 120.000000 -0.577350 -0.577350 -0.577350 0.250000 0.250000 0.250000 + 27 -1.000000 120.000000 0.577350 0.577350 0.577350 0.250000 0.250000 0.250000 + 28 1.000000 90.000000 0.000000 0.000000 -1.000000 0.250000 0.250000 0.250000 + 29 1.000000 180.000000 0.000000 0.707107 0.707107 0.250000 0.250000 0.250000 + 30 1.000000 90.000000 0.000000 1.000000 0.000000 0.250000 0.250000 0.250000 + 31 -1.000000 180.000000 0.000000 0.000000 1.000000 0.250000 0.250000 0.250000 + 32 -1.000000 120.000000 -0.577350 0.577350 0.577350 0.250000 0.250000 0.250000 + 33 -1.000000 120.000000 -0.577350 0.577350 -0.577350 0.250000 0.250000 0.250000 + 34 1.000000 90.000000 0.000000 0.000000 1.000000 0.250000 0.250000 0.250000 + 35 1.000000 90.000000 -1.000000 0.000000 0.000000 0.250000 0.250000 0.250000 + 36 1.000000 180.000000 0.707107 0.000000 0.707107 0.250000 0.250000 0.250000 + 37 -1.000000 120.000000 0.577350 -0.577350 0.577350 0.250000 0.250000 0.250000 + 38 -1.000000 120.000000 -0.577350 -0.577350 0.577350 0.250000 0.250000 0.250000 + 39 -1.000000 180.000000 1.000000 0.000000 0.000000 0.250000 0.250000 0.250000 + 40 1.000000 90.000000 0.000000 -1.000000 0.000000 0.250000 0.250000 0.250000 + 41 1.000000 180.000000 0.707107 0.707107 0.000000 0.250000 0.250000 0.250000 + 42 1.000000 90.000000 1.000000 0.000000 0.000000 0.250000 0.250000 0.250000 + 43 -1.000000 120.000000 0.577350 -0.577350 -0.577350 0.250000 0.250000 0.250000 + 44 -1.000000 180.000000 0.000000 1.000000 0.000000 0.250000 0.250000 0.250000 + 45 -1.000000 120.000000 0.577350 0.577350 -0.577350 0.250000 0.250000 0.250000 + 46 1.000000 180.000000 0.000000 -0.707107 0.707107 0.250000 0.250000 0.250000 + 47 1.000000 180.000000 0.707107 -0.707107 0.000000 0.250000 0.250000 0.250000 + 48 1.000000 180.000000 0.707107 0.000000 -0.707107 0.250000 0.250000 0.250000 + + Subroutine IBZKPT returns following result: + =========================================== + + Found 2 irreducible k-points: + + Following reciprocal coordinates: + Coordinates Weight + 0.250000 0.250000 0.250000 96.000000 + -0.250000 0.250000 0.250000 288.000000 + + Following cartesian coordinates: + Coordinates Weight + 0.045717 0.045717 0.045717 96.000000 + 0.137151 -0.045717 -0.045717 288.000000 + + + +-------------------------------------------------------------------------------------------------------- + + + + + Dimension of arrays: + k-points NKPTS = 2 k-points in BZ NKDIM = 2 number of bands NBANDS= 8 + number of dos NEDOS = 301 number of ions NIONS = 2 + non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 + total plane-waves NPLWV = 21952 + max r-space proj IRMAX = 5968 max aug-charges IRDMAX= 18151 + dimension x,y,z NGX = 28 NGY = 28 NGZ = 28 + dimension x,y,z NGXF= 56 NGYF= 56 NGZF= 56 + support grid NGXF= 56 NGYF= 56 NGZF= 56 + ions per type = 2 + NGX,Y,Z is equivalent to a cutoff of 12.04, 12.04, 12.04 a.u. + NGXF,Y,Z is equivalent to a cutoff of 24.08, 24.08, 24.08 a.u. + + SYSTEM = unknown system + POSCAR = Si + + Startparameter for this run: + NWRITE = 2 write-flag & timer + PREC = accura normal or accurate (medium, high low for compatibility) + ISTART = 0 job : 0-new 1-cont 2-samecut + ICHARG = 2 charge: 1-file 2-atom 10-const + ISPIN = 1 spin polarized calculation? + LNONCOLLINEAR = F non collinear calculations + LSORBIT = F spin-orbit coupling + INIWAV = 1 electr: 0-lowe 1-rand 2-diag + LASPH = F aspherical Exc in radial PAW + METAGGA= F non-selfconsistent MetaGGA calc. + + Electronic Relaxation 1 + ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 6.31 6.31 6.31*2*pi/ulx,y,z + ENINI = 400.0 initial cutoff + ENAUG = 322.1 eV augmentation charge cutoff + NELM = 500; NELMIN= 6; NELMDL= -9 # of ELM steps + EDIFF = 0.1E-05 stopping-criterion for ELM + LREAL = T real-space projection + NLSPLINE = F spline interpolate recip. space projectors + LCOMPAT= F compatible to vasp.4.4 + GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 + LMAXPAW = -100 max onsite density + LMAXMIX = 2 max onsite mixed and CHGCAR + VOSKOWN= 0 Vosko Wilk Nusair interpolation + ROPT = -0.00025 + Ionic relaxation + EDIFFG = -.1E-01 stopping-criterion for IOM + NSW = 0 number of steps for IOM + NBLOCK = 1; KBLOCK = 1 inner block; outer block + IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG + NFREE = 0 steps in history (QN), initial steepest desc. (CG) + ISIF = 3 stress and relaxation + IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb + ISYM = 2 0-nonsym 1-usesym 2-fastsym + LCORR = T Harris-Foulkes like correction to forces + + POTIM = 0.1500 time-step for ionic-motion + TEIN = 0.0 initial temperature + TEBEG = 0.0; TEEND = 0.0 temperature during run + SMASS = -3.00 Nose mass-parameter (am) + estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps =****** mass= -0.342E-27a.u. + SCALEE = 1.0000 scale energy and forces + NPACO = 256; APACO = 16.0 distance and # of slots for P.C. + PSTRESS= 0.0 pullay stress + + Mass of Ions in am + POMASS = 28.09 + Ionic Valenz + ZVAL = 4.00 + Atomic Wigner-Seitz radii + RWIGS = -1.00 + virtual crystal weights + VCA = 1.00 + NELECT = 8.0000 total number of electrons + NUPDOWN= -1.0000 fix difference up-down + + DOS related values: + EMIN = 10.00; EMAX =-10.00 energy-range for DOS + EFERMI = 0.00 + ISMEAR = 0; SIGMA = 0.02 broadening in eV -4-tet -1-fermi 0-gaus + + Electronic relaxation 2 (details) + IALGO = 48 algorithm + LDIAG = T sub-space diagonalisation (order eigenvalues) + LSUBROT= F optimize rotation matrix (better conditioning) + TURBO = 0 0=normal 1=particle mesh + IRESTART = 0 0=no restart 2=restart with 2 vectors + NREBOOT = 0 no. of reboots + NMIN = 0 reboot dimension + EREF = 0.00 reference energy to select bands + IMIX = 4 mixing-type and parameters + AMIX = 0.40; BMIX = 1.00 + AMIX_MAG = 1.60; BMIX_MAG = 1.00 + AMIN = 0.10 + WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 + + Intra band minimization: + WEIMIN = 0.0000 energy-eigenvalue tresh-hold + EBREAK = 0.31E-07 absolut break condition + DEPER = 0.30 relativ break condition + + TIME = 0.40 timestep for ELM + + volume/ion in A,a.u. = 20.44 137.94 + Fermi-wavevector in a.u.,A,eV,Ry = 0.950449 1.796088 12.290865 0.903353 + Thomas-Fermi vector in A = 2.078827 + + Write flags + LWAVE = F write WAVECAR + LDOWNSAMPLE = F k-point downsampling of WAVECAR + LCHARG = F write CHGCAR + LVTOT = F write LOCPOT, total local potential + LVHAR = F write LOCPOT, Hartree potential only + LELF = F write electronic localiz. function (ELF) + LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes + + + Dipole corrections + LMONO = F monopole corrections only (constant potential shift) + LDIPOL = F correct potential (dipole corrections) + IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions + EPSILON= 1.0000000 bulk dielectric constant + + Exchange correlation treatment: + GGA = PE GGA type + LEXCH = 8 internal setting for exchange type + VOSKOWN= 0 Vosko Wilk Nusair interpolation + LHFCALC = F Hartree Fock is set to + LHFONE = F Hartree Fock one center treatment + AEXX = 0.0000 exact exchange contribution + + Linear response parameters + LEPSILON= F determine dielectric tensor + LRPA = F only Hartree local field effects (RPA) + LNABLA = F use nabla operator in PAW spheres + LVEL = F velocity operator in full k-point grid + LINTERFAST= F fast interpolation + KINTER = 0 interpolate to denser k-point grid + CSHIFT =0.1000 complex shift for real part using Kramers Kronig + OMEGAMAX= -1.0 maximum frequency + DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate + RTIME = -0.100 relaxation time in fs + (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) + DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time + + Orbital magnetization related: + ORBITALMAG= F switch on orbital magnetization + LCHIMAG = F perturbation theory with respect to B field + DQ = 0.001000 dq finite difference perturbation B field + LLRAUG = F two centre corrections for induced B field + + + +-------------------------------------------------------------------------------------------------------- + + + Static calculation + charge density and potential will be updated during run + non-spin polarized calculation + RMM-DIIS sequential band-by-band + perform sub-space diagonalisation + before iterative eigenvector-optimisation + modified Broyden-mixing scheme, WC = 100.0 + initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 + Hartree-type preconditioning will be used + using additional bands 4 + real space projection scheme for non local part + use partial core corrections + calculate Harris-corrections to forces + (improved forces if not selfconsistent) + use gradient corrections + use of overlap-Matrix (Vanderbilt PP) + Gauss-broadening in eV SIGMA = 0.02 + + +-------------------------------------------------------------------------------------------------------- + + + energy-cutoff : 400.00 + volume of cell : 40.88 + direct lattice vectors reciprocal lattice vectors + 0.000000000 2.734215396 2.734215396 -0.182867817 0.182867817 0.182867817 + 2.734215396 0.000000000 2.734215396 0.182867817 -0.182867817 0.182867817 + 2.734215396 2.734215396 0.000000000 0.182867817 0.182867817 -0.182867817 + + length of vectors + 3.866764496 3.866764496 3.866764496 0.316736350 0.316736350 0.316736350 + + + + k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env + 0.04571695 0.04571695 0.04571695 0.250 + 0.13715086 -0.04571695 -0.04571695 0.750 + + k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env + 0.25000000 0.25000000 0.25000000 0.250 + -0.25000000 0.25000000 0.25000000 0.750 + + position of ions in fractional coordinates (direct lattice) + 0.00000000 0.00000000 0.00000000 + 0.25000000 0.25000000 0.25000000 + + position of ions in cartesian coordinates (Angst): + 0.00000000 0.00000000 0.00000000 + 1.36710770 1.36710770 1.36710770 + + + +-------------------------------------------------------------------------------------------------------- + + + k-point 1 : 0.2500 0.2500 0.2500 plane waves: 751 + k-point 2 : -0.2500 0.2500 0.2500 plane waves: 739 + + maximum and minimum number of plane-waves per node : 193 183 + + maximum number of plane-waves: 751 + maximum index in each direction: + IXMAX= 6 IYMAX= 6 IZMAX= 6 + IXMIN= -6 IYMIN= -6 IZMIN= -6 + + + real space projection operators: + total allocation : 715.12 KBytes + max/ min on nodes : 179.88 177.69 + + + parallel 3D FFT for wavefunctions: + minimum data exchange during FFTs selected (reduces bandwidth) + parallel 3D FFT for charge: + minimum data exchange during FFTs selected (reduces bandwidth) + + + total amount of memory used by VASP MPI-rank0 31857. kBytes +======================================================================= + + base : 30000. kBytes + nonlr-proj: 419. kBytes + fftplans : 584. kBytes + grid : 839. kBytes + one-center: 3. kBytes + wavefun : 12. kBytes + + INWAV: cpu time 0.0000: real time 0.0000 + Broyden mixing: mesh for mixing (old mesh) + NGX = 13 NGY = 13 NGZ = 13 + (NGX = 56 NGY = 56 NGZ = 56) + gives a total of 2197 points + + initial charge density was supplied: + charge density of overlapping atoms calculated + number of electron 8.0000000 magnetization + keeping initial charge density in first step + + +-------------------------------------------------------------------------------------------------------- + + + Maximum index for non-local projection operator 1430 + Maximum index for augmentation-charges 1471 (set IRDMAX) + + +-------------------------------------------------------------------------------------------------------- + + + First call to EWALD: gamma= 0.515 + Maximum number of real-space cells 3x 3x 3 + Maximum number of reciprocal cells 3x 3x 3 + + FEWALD: cpu time 0.0012: real time 0.0012 + + +--------------------------------------- Iteration 1( 1) --------------------------------------- + + + POTLOK: cpu time 0.0068: real time 0.0085 + SETDIJ: cpu time 0.0012: real time 0.0012 + EDDIAG: cpu time 0.0042: real time 0.0044 + RMM-DIIS: cpu time 0.0017: real time 0.0017 + ORTHCH: cpu time 0.0002: real time 0.0002 + DOS: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0142: real time 0.0160 + + eigenvalue-minimisations : 16 + total energy-change (2. order) : 0.3381979E+02 (-0.1481546E+03) + number of electron 8.0000000 magnetization + augmentation part 8.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3.29371734 + Ewald energy TEWEN = -226.95723643 + -Hartree energ DENC = -11.32090663 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -18.68454667 + PAW double counting = 176.24759923 -141.06103558 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = 46.17070250 + atomic energy EATOM = 206.13149246 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = 33.81978623 eV + + energy without entropy = 33.81978623 energy(sigma->0) = 33.81978623 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 2) --------------------------------------- + + + EDDIAG: cpu time 0.0022: real time 0.0036 + RMM-DIIS: cpu time 0.0013: real time 0.0013 + ORTHCH: cpu time 0.0002: real time 0.0001 + DOS: cpu time 0.0000: real time 0.0000 + -------------------------------------------- + LOOP: cpu time 0.0037: real time 0.0051 + + eigenvalue-minimisations : 16 + total energy-change (2. order) :-0.3056712E+02 (-0.2937704E+02) + number of electron 8.0000000 magnetization + augmentation part 8.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3.29371734 + Ewald energy TEWEN = -226.95723643 + -Hartree energ DENC = -11.32090663 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -18.68454667 + PAW double counting = 176.24759923 -141.06103558 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = 15.60358359 + atomic energy EATOM = 206.13149246 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = 3.25266732 eV + + energy without entropy = 3.25266732 energy(sigma->0) = 3.25266732 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 3) --------------------------------------- + + + EDDIAG: cpu time 0.0017: real time 0.0030 + RMM-DIIS: cpu time 0.0013: real time 0.0013 + ORTHCH: cpu time 0.0001: real time 0.0001 + DOS: cpu time 0.0000: real time 0.0000 + -------------------------------------------- + LOOP: cpu time 0.0032: real time 0.0045 + + eigenvalue-minimisations : 16 + total energy-change (2. order) :-0.1187013E+02 (-0.7863224E+01) + number of electron 8.0000000 magnetization + augmentation part 8.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3.29371734 + Ewald energy TEWEN = -226.95723643 + -Hartree energ DENC = -11.32090663 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -18.68454667 + PAW double counting = 176.24759923 -141.06103558 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = 3.73344887 + atomic energy EATOM = 206.13149246 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -8.61746740 eV + + energy without entropy = -8.61746740 energy(sigma->0) = -8.61746740 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 4) --------------------------------------- + + + EDDIAG: cpu time 0.0017: real time 0.0030 + RMM-DIIS: cpu time 0.0013: real time 0.0013 + ORTHCH: cpu time 0.0001: real time 0.0001 + DOS: cpu time 0.0000: real time 0.0000 + -------------------------------------------- + LOOP: cpu time 0.0032: real time 0.0045 + + eigenvalue-minimisations : 16 + total energy-change (2. order) :-0.1819646E+01 (-0.1274366E+01) + number of electron 8.0000000 magnetization + augmentation part 8.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3.29371734 + Ewald energy TEWEN = -226.95723643 + -Hartree energ DENC = -11.32090663 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -18.68454667 + PAW double counting = 176.24759923 -141.06103558 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = 1.91380320 + atomic energy EATOM = 206.13149246 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -10.43711307 eV + + energy without entropy = -10.43711307 energy(sigma->0) = -10.43711307 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 5) --------------------------------------- + + + EDDIAG: cpu time 0.0016: real time 0.0033 + RMM-DIIS: cpu time 0.0013: real time 0.0013 + ORTHCH: cpu time 0.0001: real time 0.0001 + DOS: cpu time 0.0000: real time 0.0000 + -------------------------------------------- + LOOP: cpu time 0.0031: real time 0.0048 + + eigenvalue-minimisations : 16 + total energy-change (2. order) :-0.3370029E+00 (-0.2561795E+00) + number of electron 8.0000000 magnetization + augmentation part 8.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3.29371734 + Ewald energy TEWEN = -226.95723643 + -Hartree energ DENC = -11.32090663 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -18.68454667 + PAW double counting = 176.24759923 -141.06103558 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = 1.57680033 + atomic energy EATOM = 206.13149246 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -10.77411594 eV + + energy without entropy = -10.77411594 energy(sigma->0) = -10.77411594 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 6) --------------------------------------- + + + EDDIAG: cpu time 0.0016: real time 0.0033 + RMM-DIIS: cpu time 0.0013: real time 0.0013 + ORTHCH: cpu time 0.0001: real time 0.0001 + DOS: cpu time 0.0000: real time 0.0000 + -------------------------------------------- + LOOP: cpu time 0.0031: real time 0.0047 + + eigenvalue-minimisations : 16 + total energy-change (2. order) :-0.7727689E-01 (-0.6215555E-01) + number of electron 8.0000000 magnetization + augmentation part 8.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3.29371734 + Ewald energy TEWEN = -226.95723643 + -Hartree energ DENC = -11.32090663 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -18.68454667 + PAW double counting = 176.24759923 -141.06103558 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = 1.49952345 + atomic energy EATOM = 206.13149246 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -10.85139283 eV + + energy without entropy = -10.85139283 energy(sigma->0) = -10.85139283 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 7) --------------------------------------- + + + EDDIAG: cpu time 0.0016: real time 0.0029 + RMM-DIIS: cpu time 0.0028: real time 0.0028 + ORTHCH: cpu time 0.0001: real time 0.0001 + DOS: cpu time 0.0000: real time 0.0000 + -------------------------------------------- + LOOP: cpu time 0.0045: real time 0.0058 + + eigenvalue-minimisations : 41 + total energy-change (2. order) :-0.2214350E-01 (-0.1937037E-01) + number of electron 8.0000000 magnetization + augmentation part 8.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3.29371734 + Ewald energy TEWEN = -226.95723643 + -Hartree energ DENC = -11.32090663 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -18.68454667 + PAW double counting = 176.24759923 -141.06103558 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = 1.47737995 + atomic energy EATOM = 206.13149246 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -10.87353633 eV + + energy without entropy = -10.87353633 energy(sigma->0) = -10.87353633 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 8) --------------------------------------- + + + EDDIAG: cpu time 0.0028: real time 0.0029 + RMM-DIIS: cpu time 0.0025: real time 0.0025 + ORTHCH: cpu time 0.0001: real time 0.0001 + DOS: cpu time 0.0000: real time 0.0000 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+-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 9) --------------------------------------- + + + EDDIAG: cpu time 0.0028: real time 0.0029 + RMM-DIIS: cpu time 0.0025: real time 0.0025 + ORTHCH: cpu time 0.0001: real time 0.0001 + DOS: cpu time 0.0000: real time 0.0000 + CHARGE: cpu time 0.0030: real time 0.0030 + MIXING: cpu time 0.0004: real time 0.0004 + -------------------------------------------- + LOOP: cpu time 0.0090: real time 0.0091 + + eigenvalue-minimisations : 40 + total energy-change (2. order) :-0.8625946E-04 (-0.8027457E-04) + number of electron 8.0000000 magnetization + augmentation part -0.4655742 magnetization + + Broyden mixing: + rms(total) = 0.48191E+00 rms(broyden)= 0.48191E+00 + rms(prec ) = 0.96593E+00 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3.29371734 + Ewald energy TEWEN = -226.95723643 + -Hartree energ DENC = -11.32090663 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -18.68454667 + PAW double counting = 176.24759923 -141.06103558 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = 1.47528175 + atomic energy EATOM = 206.13149246 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -10.87563453 eV + + energy without entropy = -10.87563453 energy(sigma->0) = -10.87563453 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 10) --------------------------------------- + + + POTLOK: cpu time 0.0053: real time 0.0067 + SETDIJ: cpu time 0.0010: real time 0.0010 + EDDIAG: cpu time 0.0015: real time 0.0015 + RMM-DIIS: cpu time 0.0022: real time 0.0022 + ORTHCH: cpu time 0.0001: real time 0.0001 + DOS: cpu time 0.0000: real time 0.0000 + CHARGE: cpu time 0.0025: real time 0.0025 + MIXING: cpu time 0.0003: real time 0.0003 + -------------------------------------------- + LOOP: cpu time 0.0129: real time 0.0144 + + eigenvalue-minimisations : 34 + total energy-change (2. order) : 0.1285736E+00 (-0.5412480E-02) + number of electron 8.0000000 magnetization + augmentation part -0.4594276 magnetization + + Broyden mixing: + rms(total) = 0.29553E+00 rms(broyden)= 0.29553E+00 + rms(prec ) = 0.57763E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.5750 + 2.5750 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3.29371734 + Ewald energy TEWEN = -226.95723643 + -Hartree energ DENC = -12.87163082 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -18.44324584 + PAW double counting = 371.96331258 -336.88283443 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = 3.01936423 + atomic energy EATOM = 206.13149246 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -10.74706091 eV + + energy without entropy = -10.74706091 energy(sigma->0) = -10.74706091 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 11) --------------------------------------- + + + POTLOK: cpu time 0.0052: real time 0.0072 + SETDIJ: cpu time 0.0010: real time 0.0010 + EDDIAG: cpu time 0.0015: real time 0.0015 + RMM-DIIS: cpu time 0.0021: real time 0.0022 + ORTHCH: cpu time 0.0001: real time 0.0001 + DOS: cpu time 0.0000: real time 0.0000 + CHARGE: cpu time 0.0023: real time 0.0023 + MIXING: cpu time 0.0003: real time 0.0003 + -------------------------------------------- + LOOP: cpu time 0.0126: real time 0.0147 + + eigenvalue-minimisations : 33 + total energy-change (2. order) : 0.5868724E-01 (-0.1174795E-01) + number of electron 8.0000000 magnetization + augmentation part -0.4517928 magnetization + + Broyden mixing: + rms(total) = 0.18262E-01 rms(broyden)= 0.18262E-01 + rms(prec ) = 0.42217E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.1060 + 1.8646 2.3474 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3.29371734 + Ewald energy TEWEN = -226.95723643 + -Hartree energ DENC = -15.46530414 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -18.03156324 + PAW double counting = 842.79977072 -807.85741667 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = 5.39816629 + atomic energy EATOM = 206.13149246 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -10.68837367 eV + + energy without entropy = -10.68837367 energy(sigma->0) = -10.68837367 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 12) --------------------------------------- + + + POTLOK: cpu time 0.0052: real time 0.0071 + SETDIJ: cpu time 0.0010: real time 0.0010 + EDDIAG: cpu time 0.0015: real time 0.0015 + RMM-DIIS: cpu time 0.0024: real time 0.0024 + ORTHCH: cpu time 0.0001: real time 0.0001 + DOS: cpu time 0.0000: real time 0.0000 + CHARGE: cpu time 0.0023: real time 0.0023 + MIXING: cpu time 0.0003: real time 0.0003 + -------------------------------------------- + LOOP: cpu time 0.0128: real time 0.0147 + + eigenvalue-minimisations : 37 + total energy-change (2. order) :-0.1443504E-02 (-0.2224911E-03) + number of electron 8.0000000 magnetization + augmentation part -0.4527378 magnetization + + Broyden mixing: + rms(total) = 0.77116E-02 rms(broyden)= 0.77115E-02 + rms(prec ) = 0.13388E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.3354 + 3.0231 1.9915 1.9915 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3.29371734 + Ewald energy TEWEN = -226.95723643 + -Hartree energ DENC = -15.39769988 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -18.03167944 + PAW double counting = 849.30821206 -814.33715906 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = 5.30053578 + atomic energy EATOM = 206.13149246 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -10.68981717 eV + + energy without entropy = -10.68981717 energy(sigma->0) = -10.68981717 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 13) --------------------------------------- + + + POTLOK: cpu time 0.0052: real time 0.0066 + SETDIJ: 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pressure = 3.70 kB Pullay stress = 0.00 kB + + + VOLUME and BASIS-vectors are now : + ----------------------------------------------------------------------------- + energy-cutoff : 400.00 + volume of cell : 40.88 + direct lattice vectors reciprocal lattice vectors + 0.000000000 2.734215396 2.734215396 -0.182867817 0.182867817 0.182867817 + 2.734215396 0.000000000 2.734215396 0.182867817 -0.182867817 0.182867817 + 2.734215396 2.734215396 0.000000000 0.182867817 0.182867817 -0.182867817 + + length of vectors + 3.866764496 3.866764496 3.866764496 0.316736350 0.316736350 0.316736350 + + + FORCES acting on ions + electron-ion (+dipol) ewald-force non-local-force convergence-correction + ----------------------------------------------------------------------------------------------- + 0.927E-08 0.927E-08 0.561E-08 -.194E-14 -.572E-14 -.619E-14 -.317E-15 -.199E-15 -.312E-15 0.216E-10 0.216E-10 0.216E-10 + -.927E-08 -.927E-08 -.561E-08 0.191E-14 0.548E-14 0.603E-14 0.330E-15 0.246E-15 0.333E-15 -.216E-10 -.216E-10 -.216E-10 + ----------------------------------------------------------------------------------------------- + 0.115E-12 0.491E-13 -.487E-14 -.271E-16 -.249E-15 -.159E-15 0.121E-16 0.468E-16 0.208E-16 -.401E-14 -.304E-14 0.133E-14 + + + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 0.00000 0.00000 0.00000 -0.000000 -0.000000 -0.000000 + 1.36711 1.36711 1.36711 0.000000 0.000000 0.000000 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -10.69011476 eV + + energy without entropy= -10.69011476 energy(sigma->0) = -10.69011476 + + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 0.0060: real time 0.0061 + + +-------------------------------------------------------------------------------------------------------- + + + LOOP+: cpu time 0.1584: real time 0.1843 + 4ORBIT: cpu time 0.0000: real time 0.0000 + + total amount of memory used by VASP MPI-rank0 31857. kBytes +======================================================================= + + base : 30000. kBytes + nonlr-proj: 419. kBytes + fftplans : 584. kBytes + grid : 839. kBytes + one-center: 3. kBytes + wavefun : 12. kBytes + + + + General timing and accounting informations for this job: + ======================================================== + + Total CPU time used (sec): 0.808 + User time (sec): 0.404 + System time (sec): 0.404 + Elapsed time (sec): 0.990 + + Maximum memory used (kb): 171836. + Average memory used (kb): 0. + + Minor page faults: 17343 + Major page faults: 0 + Voluntary context switches: 2151 diff --git a/xyttyxy/tests/si_primitive/2_2_2/PCDAT b/xyttyxy/tests/si_primitive/2_2_2/PCDAT new file mode 100644 index 00000000..6baa89a1 --- /dev/null +++ b/xyttyxy/tests/si_primitive/2_2_2/PCDAT @@ -0,0 +1,11 @@ + 1 2 1 0 0.2044081E+02 0.1000000E-03 + CAR + unknown system + 0 0 0 + 1 1 + 256 256 256 + 256 + 0.1000000E-09 + 0.6250000E-11 + 0 + 0.1500000E-15 0.3866765E-09 0.3866765E-09 0.3866765E-09 diff --git a/xyttyxy/tests/si_primitive/2_2_2/POSCAR b/xyttyxy/tests/si_primitive/2_2_2/POSCAR new file mode 100644 index 00000000..86bf881f --- /dev/null +++ b/xyttyxy/tests/si_primitive/2_2_2/POSCAR @@ -0,0 +1,10 @@ +Si + 1.0000000000000000 + 0.0000000000000000 2.7149999999999999 2.7149999999999999 + 2.7149999999999999 0.0000000000000000 2.7149999999999999 + 2.7149999999999999 2.7149999999999999 0.0000000000000000 + Si + 2 +Cartesian + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 1.3574999999999999 1.3574999999999999 1.3574999999999999 diff --git a/xyttyxy/tests/si_primitive/2_2_2/POTCAR b/xyttyxy/tests/si_primitive/2_2_2/POTCAR new file mode 100644 index 00000000..e69e8a30 --- /dev/null +++ b/xyttyxy/tests/si_primitive/2_2_2/POTCAR @@ -0,0 +1,2208 @@ + PAW_PBE Si 05Jan2001 + 4.00000000000000 + parameters from PSCTR are: + VRHFIN =Si: s2p2 + LEXCH = PE + EATOM = 103.0669 eV, 7.5752 Ry + + TITEL = PAW_PBE Si 05Jan2001 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 1.500 partial core radius + POMASS = 28.085; ZVAL = 4.000 mass and valenz + RCORE = 1.900 outmost cutoff radius + RWIGS = 2.480; RWIGS = 1.312 wigner-seitz radius (au A) + ENMAX = 245.345; ENMIN = 184.009 eV + ICORE = 2 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 322.069 + DEXC = 0.000 + RMAX = 1.950 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 1.993 radius for radial grids + RDEPT = 1.837 core radius for aug-charge + + Atomic configuration + 6 entries + n l j E occ. + 1 0 0.50 -1785.8828 2.0000 + 2 0 0.50 -139.4969 2.0000 + 2 1 1.50 -95.5546 6.0000 + 3 0 0.50 -10.8127 2.0000 + 3 1 0.50 -4.0811 2.0000 + 3 2 1.50 -4.0817 0.0000 + Description + l E TYP RCUT TYP RCUT + 0 -10.8127223 23 1.900 + 0 -7.6451159 23 1.900 + 1 -4.0811372 23 1.900 + 1 2.4879257 23 1.900 + 2 -4.0817478 7 1.900 + Error from kinetic energy argument (eV) + NDATA = 100 + STEP = 20.000 1.050 + 10.1 9.04 8.56 7.65 7.23 6.44 5.73 5.40 + 4.79 4.25 4.00 3.54 3.13 2.77 2.45 2.16 + 1.91 1.69 1.50 1.24 1.10 0.975 0.812 0.718 + 0.636 0.529 0.440 0.388 0.322 0.266 0.219 0.180 + 0.148 0.121 0.986E-01 0.804E-01 0.614E-01 0.504E-01 0.392E-01 0.328E-01 + 0.265E-01 0.220E-01 0.189E-01 0.166E-01 0.149E-01 0.135E-01 0.123E-01 0.109E-01 + 0.977E-02 0.840E-02 0.707E-02 0.605E-02 0.488E-02 0.387E-02 0.290E-02 0.229E-02 + 0.185E-02 0.152E-02 0.134E-02 0.125E-02 0.121E-02 0.117E-02 0.112E-02 0.102E-02 + 0.915E-03 0.776E-03 0.640E-03 0.524E-03 0.425E-03 0.369E-03 0.331E-03 0.310E-03 + 0.294E-03 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0.1875000E+00 + 1 -2.799281 1.000000 + 2 -1.258214 1.000000 + 3 1.649417 1.000000 + 4 2.725794 1.000000 + 5 8.014007 0.000000 + 6 9.888104 0.000000 + 7 10.832423 0.000000 + 8 12.972254 0.000000 + + -0.1250000E+00 0.3750000E+00 0.1250000E+00 0.1875000E+00 + 1 -4.023133 1.000000 + 2 -0.170028 1.000000 + 3 2.361659 1.000000 + 4 3.730390 1.000000 + 5 8.483355 0.000000 + 6 9.148966 0.000000 + 7 10.597270 0.000000 + 8 11.498215 0.000000 + + -0.3750000E+00 -0.3750000E+00 0.1250000E+00 0.9375000E-01 + 1 -2.966955 1.000000 + 2 -1.160935 1.000000 + 3 2.259390 1.000000 + 4 2.989946 1.000000 + 5 6.549174 0.000000 + 6 7.603623 0.000000 + 7 13.794452 0.000000 + 8 13.850280 0.000000 + + 0.3750000E+00 0.3750000E+00 0.3750000E+00 0.3125000E-01 + 1 -4.538191 1.000000 + 2 -0.253056 1.000000 + 3 4.550357 1.000000 + 4 4.550357 1.000000 + 5 7.213860 0.000000 + 6 9.071868 0.000000 + 7 9.071868 0.000000 + 8 13.491388 0.000000 + + -0.3750000E+00 0.3750000E+00 0.3750000E+00 0.9375000E-01 + 1 -3.336178 1.000000 + 2 -0.955843 1.000000 + 3 1.707680 1.000000 + 4 3.769516 1.000000 + 5 7.474519 0.000000 + 6 11.021020 0.000000 + 7 11.062128 0.000000 + 8 13.497539 0.000000 diff --git a/xyttyxy/tests/si_primitive/4_4_4/IBZKPT b/xyttyxy/tests/si_primitive/4_4_4/IBZKPT new file mode 100644 index 00000000..1eef060d --- /dev/null +++ b/xyttyxy/tests/si_primitive/4_4_4/IBZKPT @@ -0,0 +1,13 @@ +Automatically generated mesh + 10 +Reciprocal lattice + 0.12500000000000 0.12500000000000 0.12500000000000 96 + 0.37500000000000 0.12500000000000 0.12500000000000 288 + -0.37500000000000 0.12500000000000 0.12500000000000 288 + -0.12500000000000 0.12500000000000 0.12500000000000 288 + 0.37500000000000 0.37500000000000 0.12500000000000 288 + -0.37500000000000 0.37500000000000 0.12500000000000 576 + -0.12500000000000 0.37500000000000 0.12500000000000 576 + -0.37500000000000 -0.37500000000000 0.12500000000000 288 + 0.37500000000000 0.37500000000000 0.37500000000000 96 + -0.37500000000000 0.37500000000000 0.37500000000000 288 diff --git a/xyttyxy/tests/si_primitive/4_4_4/INCAR b/xyttyxy/tests/si_primitive/4_4_4/INCAR new file mode 100644 index 00000000..027f14f8 --- /dev/null +++ b/xyttyxy/tests/si_primitive/4_4_4/INCAR @@ -0,0 +1,22 @@ +INCAR created by Atomic Simulation Environment + ENCUT = 400.000000 + POTIM = 0.150000 + SIGMA = 0.020000 + EDIFF = 1.00e-06 + EDIFFG = -1.00e-02 + ALGO = Very_Fast + GGA = PE + PREC = Accurate + IBRION = -1 + ISIF = 3 + ISMEAR = 0 + ISYM = 2 + NELM = 500 + NELMDL = -9 + NELMIN = 6 + NPAR = 4 + NSW = 0 + LCHARG = .FALSE. + LPLANE = .TRUE. + LWAVE = .FALSE. + LREAL = Auto diff --git a/xyttyxy/tests/si_primitive/4_4_4/KPOINTS b/xyttyxy/tests/si_primitive/4_4_4/KPOINTS new file mode 100644 index 00000000..03837d6e --- /dev/null +++ b/xyttyxy/tests/si_primitive/4_4_4/KPOINTS @@ -0,0 +1,5 @@ +KPOINTS created by Atomic Simulation Environment +0 +Monkhorst-Pack +4 4 4 +0 0 0 diff --git a/xyttyxy/tests/si_primitive/4_4_4/OSZICAR b/xyttyxy/tests/si_primitive/4_4_4/OSZICAR new file mode 100644 index 00000000..f201750a --- /dev/null +++ b/xyttyxy/tests/si_primitive/4_4_4/OSZICAR @@ -0,0 +1,17 @@ + N E dE d eps ncg rms rms(c) +RMM: 1 0.290051598922E+02 0.29005E+02 -0.16397E+03 80 0.515E+02 +RMM: 2 0.412607633052E-02 -0.29001E+02 -0.28345E+02 80 0.111E+02 +RMM: 3 -0.777880951914E+01 -0.77829E+01 -0.57097E+01 80 0.402E+01 +RMM: 4 -0.102608828146E+02 -0.24821E+01 -0.12881E+01 80 0.223E+01 +RMM: 5 -0.108069132261E+02 -0.54603E+00 -0.38044E+00 80 0.111E+01 +RMM: 6 -0.109444442989E+02 -0.13753E+00 -0.11777E+00 80 0.599E+00 +RMM: 7 -0.110107656392E+02 -0.66321E-01 -0.62146E-01 196 0.314E+00 +RMM: 8 -0.110163755788E+02 -0.56099E-02 -0.46082E-02 205 0.921E-01 +RMM: 9 -0.110166403384E+02 -0.26476E-03 -0.23056E-03 213 0.209E-01 0.474E+00 +RMM: 10 -0.109005076604E+02 0.11613E+00 -0.49130E-02 183 0.132E+00 0.290E+00 +RMM: 11 -0.108468387561E+02 0.53669E-01 -0.10733E-01 180 0.204E+00 0.168E-01 +RMM: 12 -0.108478531969E+02 -0.10144E-02 -0.20998E-03 196 0.320E-01 0.767E-02 +RMM: 13 -0.108480483553E+02 -0.19516E-03 -0.27052E-04 196 0.123E-01 0.542E-02 +RMM: 14 -0.108480743139E+02 -0.25959E-04 -0.47725E-05 199 0.516E-02 0.431E-03 +RMM: 15 -0.108480743186E+02 -0.47444E-08 -0.37459E-06 182 0.144E-02 + 1 F= -.10848074E+02 E0= -.10848074E+02 d E =-.445984E-14 diff --git a/xyttyxy/tests/si_primitive/4_4_4/OUTCAR b/xyttyxy/tests/si_primitive/4_4_4/OUTCAR new file mode 100644 index 00000000..579374f7 --- /dev/null +++ b/xyttyxy/tests/si_primitive/4_4_4/OUTCAR @@ -0,0 +1,1457 @@ + vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Mar 10 2023 13:05:35) complex + + executed on LinuxIFC date 2023.03.27 12:05:40 + running on 16 total cores + distrk: each k-point on 16 cores, 1 groups + distr: one band on NCORES_PER_BAND= 4 cores, 4 groups + + +-------------------------------------------------------------------------------------------------------- + + + INCAR: + POTCAR: PAW_PBE Si 05Jan2001 + POTCAR: PAW_PBE Si 05Jan2001 + VRHFIN =Si: s2p2 + LEXCH = PE + EATOM = 103.0669 eV, 7.5752 Ry + + TITEL = PAW_PBE Si 05Jan2001 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 1.500 partial core radius + POMASS = 28.085; ZVAL = 4.000 mass and valenz + RCORE = 1.900 outmost cutoff radius + RWIGS = 2.480; RWIGS = 1.312 wigner-seitz radius (au A) + ENMAX = 245.345; ENMIN = 184.009 eV + ICORE = 2 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 322.069 + DEXC = 0.000 + RMAX = 1.950 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 1.993 radius for radial grids + RDEPT = 1.837 core radius for aug-charge + + Atomic configuration + 6 entries + n l j E occ. + 1 0 0.50 -1785.8828 2.0000 + 2 0 0.50 -139.4969 2.0000 + 2 1 1.50 -95.5546 6.0000 + 3 0 0.50 -10.8127 2.0000 + 3 1 0.50 -4.0811 2.0000 + 3 2 1.50 -4.0817 0.0000 + Description + l E TYP RCUT TYP RCUT + 0 -10.8127223 23 1.900 + 0 -7.6451159 23 1.900 + 1 -4.0811372 23 1.900 + 1 2.4879257 23 1.900 + 2 -4.0817478 7 1.900 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + atomic valenz-charges read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 4 + number of lm-projection operators is LMMAX = 8 + + + ----------------------------------------------------------------------------- +| | +| ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): | +| | +| You have a (more or less) 'small supercell' and for smaller cells | +| it is recommended to use the reciprocal-space projection scheme! | +| The real space optimization is not efficient for small cells and it | +| is also less accurate ... | +| Therefore set LREAL=.FALSE. in the INCAR file | +| | + ----------------------------------------------------------------------------- + + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 19.84 + optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry + Optimized for a Real-space Cutoff 1.38 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 0 8 10.119 159.560 0.58E-04 0.11E-03 0.54E-07 + 0 8 10.119 115.863 0.56E-04 0.11E-03 0.54E-07 + 1 8 10.119 88.339 0.22E-03 0.17E-03 0.19E-06 + 1 8 10.119 48.592 0.22E-03 0.17E-03 0.18E-06 + PAW_PBE Si 05Jan2001 : + energy of atom 1 EATOM= -103.0669 + kinetic energy error for atom= 0.0012 (will be added to EATOM!!) + + + POSCAR: Si + positions in cartesian coordinates + No initial velocities read in + exchange correlation table for LEXCH = 8 + RHO(1)= 0.500 N(1) = 2000 + RHO(2)= 100.500 N(2) = 4000 + + + +-------------------------------------------------------------------------------------------------------- + + + ion position nearest neighbor table + 1 0.000 0.000 0.000- 2 2.37 2 2.37 2 2.37 2 2.37 + 2 0.250 0.250 0.250- 1 2.37 1 2.37 1 2.37 1 2.37 + + LATTYP: Found a face centered cubic cell. + ALAT = 5.4684307930 + + Lattice vectors: + + A1 = ( 0.0000000000, 2.7342153965, 2.7342153965) + A2 = ( 2.7342153965, 0.0000000000, 2.7342153965) + A3 = ( 2.7342153965, 2.7342153965, 0.0000000000) + + +Analysis of symmetry for initial positions (statically): +===================================================================== + Subroutine PRICEL returns: + Original cell was already a primitive cell. + + + Routine SETGRP: Setting up the symmetry group for a + face centered cubic supercell. + + + Subroutine GETGRP returns: Found 48 space group operations + (whereof 24 operations were pure point group operations) + out of a pool of 48 trial point group operations. + + +The static configuration has the point symmetry T_d . + The point group associated with its full space group is O_h . + + +Analysis of symmetry for dynamics (positions and initial velocities): +===================================================================== + Subroutine PRICEL returns: + Original cell was already a primitive cell. + + + Routine SETGRP: Setting up the symmetry group for a + face centered cubic supercell. + + + Subroutine GETGRP returns: Found 48 space group operations + (whereof 24 operations were pure point group operations) + out of a pool of 48 trial point group operations. + + +The dynamic configuration has the point symmetry T_d . + The point group associated with its full space group is O_h . + + + Subroutine INISYM returns: Found 48 space group operations + (whereof 24 operations are pure point group operations), + and found 1 'primitive' translations + + + + KPOINTS: KPOINTS created by Atomic Simulation Env + +Automatic generation of k-mesh. +Space group operators: + irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z + 1 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 1.000000 120.000000 -0.577350 -0.577350 -0.577350 0.000000 0.000000 0.000000 + 3 1.000000 120.000000 0.577350 0.577350 0.577350 0.000000 0.000000 0.000000 + 4 -1.000000 90.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 + 5 -1.000000 180.000000 0.000000 0.707107 0.707107 0.000000 0.000000 0.000000 + 6 -1.000000 90.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 + 7 1.000000 180.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 + 8 1.000000 120.000000 -0.577350 0.577350 0.577350 0.000000 0.000000 0.000000 + 9 1.000000 120.000000 -0.577350 0.577350 -0.577350 0.000000 0.000000 0.000000 + 10 -1.000000 90.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 + 11 -1.000000 90.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 12 -1.000000 180.000000 0.707107 0.000000 0.707107 0.000000 0.000000 0.000000 + 13 1.000000 120.000000 0.577350 -0.577350 0.577350 0.000000 0.000000 0.000000 + 14 1.000000 120.000000 -0.577350 -0.577350 0.577350 0.000000 0.000000 0.000000 + 15 1.000000 180.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 16 -1.000000 90.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 + 17 -1.000000 180.000000 0.707107 0.707107 0.000000 0.000000 0.000000 0.000000 + 18 -1.000000 90.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 19 1.000000 120.000000 0.577350 -0.577350 -0.577350 0.000000 0.000000 0.000000 + 20 1.000000 180.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 + 21 1.000000 120.000000 0.577350 0.577350 -0.577350 0.000000 0.000000 0.000000 + 22 -1.000000 180.000000 0.000000 -0.707107 0.707107 0.000000 0.000000 0.000000 + 23 -1.000000 180.000000 0.707107 -0.707107 0.000000 0.000000 0.000000 0.000000 + 24 -1.000000 180.000000 0.707107 0.000000 -0.707107 0.000000 0.000000 0.000000 + 25 -1.000000 0.000000 1.000000 0.000000 0.000000 0.250000 0.250000 0.250000 + 26 -1.000000 120.000000 -0.577350 -0.577350 -0.577350 0.250000 0.250000 0.250000 + 27 -1.000000 120.000000 0.577350 0.577350 0.577350 0.250000 0.250000 0.250000 + 28 1.000000 90.000000 0.000000 0.000000 -1.000000 0.250000 0.250000 0.250000 + 29 1.000000 180.000000 0.000000 0.707107 0.707107 0.250000 0.250000 0.250000 + 30 1.000000 90.000000 0.000000 1.000000 0.000000 0.250000 0.250000 0.250000 + 31 -1.000000 180.000000 0.000000 0.000000 1.000000 0.250000 0.250000 0.250000 + 32 -1.000000 120.000000 -0.577350 0.577350 0.577350 0.250000 0.250000 0.250000 + 33 -1.000000 120.000000 -0.577350 0.577350 -0.577350 0.250000 0.250000 0.250000 + 34 1.000000 90.000000 0.000000 0.000000 1.000000 0.250000 0.250000 0.250000 + 35 1.000000 90.000000 -1.000000 0.000000 0.000000 0.250000 0.250000 0.250000 + 36 1.000000 180.000000 0.707107 0.000000 0.707107 0.250000 0.250000 0.250000 + 37 -1.000000 120.000000 0.577350 -0.577350 0.577350 0.250000 0.250000 0.250000 + 38 -1.000000 120.000000 -0.577350 -0.577350 0.577350 0.250000 0.250000 0.250000 + 39 -1.000000 180.000000 1.000000 0.000000 0.000000 0.250000 0.250000 0.250000 + 40 1.000000 90.000000 0.000000 -1.000000 0.000000 0.250000 0.250000 0.250000 + 41 1.000000 180.000000 0.707107 0.707107 0.000000 0.250000 0.250000 0.250000 + 42 1.000000 90.000000 1.000000 0.000000 0.000000 0.250000 0.250000 0.250000 + 43 -1.000000 120.000000 0.577350 -0.577350 -0.577350 0.250000 0.250000 0.250000 + 44 -1.000000 180.000000 0.000000 1.000000 0.000000 0.250000 0.250000 0.250000 + 45 -1.000000 120.000000 0.577350 0.577350 -0.577350 0.250000 0.250000 0.250000 + 46 1.000000 180.000000 0.000000 -0.707107 0.707107 0.250000 0.250000 0.250000 + 47 1.000000 180.000000 0.707107 -0.707107 0.000000 0.250000 0.250000 0.250000 + 48 1.000000 180.000000 0.707107 0.000000 -0.707107 0.250000 0.250000 0.250000 + + Subroutine IBZKPT returns following result: + =========================================== + + Found 10 irreducible k-points: + + Following reciprocal coordinates: + Coordinates Weight + 0.125000 0.125000 0.125000 96.000000 + 0.375000 0.125000 0.125000 288.000000 + -0.375000 0.125000 0.125000 288.000000 + -0.125000 0.125000 0.125000 288.000000 + 0.375000 0.375000 0.125000 288.000000 + -0.375000 0.375000 0.125000 576.000000 + -0.125000 0.375000 0.125000 576.000000 + -0.375000 -0.375000 0.125000 288.000000 + 0.375000 0.375000 0.375000 96.000000 + -0.375000 0.375000 0.375000 288.000000 + + Following cartesian coordinates: + Coordinates Weight + 0.022858 0.022858 0.022858 96.000000 + -0.022858 0.068575 0.068575 288.000000 + 0.114292 -0.068575 -0.068575 288.000000 + 0.068575 -0.022858 -0.022858 288.000000 + 0.022858 0.022858 0.114292 288.000000 + 0.160009 -0.114292 -0.022858 576.000000 + 0.114292 -0.068575 0.022858 576.000000 + 0.022858 0.022858 -0.160009 288.000000 + 0.068575 0.068575 0.068575 96.000000 + 0.205726 -0.068575 -0.068575 288.000000 + + + +-------------------------------------------------------------------------------------------------------- + + + + + Dimension of arrays: + k-points NKPTS = 10 k-points in BZ NKDIM = 10 number of bands NBANDS= 8 + number of dos NEDOS = 301 number of ions NIONS = 2 + non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 + total plane-waves NPLWV = 21952 + max r-space proj IRMAX = 5968 max aug-charges IRDMAX= 18151 + dimension x,y,z NGX = 28 NGY = 28 NGZ = 28 + dimension x,y,z NGXF= 56 NGYF= 56 NGZF= 56 + support grid NGXF= 56 NGYF= 56 NGZF= 56 + ions per type = 2 + NGX,Y,Z is equivalent to a cutoff of 12.04, 12.04, 12.04 a.u. + NGXF,Y,Z is equivalent to a cutoff of 24.08, 24.08, 24.08 a.u. + + SYSTEM = unknown system + POSCAR = Si + + Startparameter for this run: + NWRITE = 2 write-flag & timer + PREC = accura normal or accurate (medium, high low for compatibility) + ISTART = 0 job : 0-new 1-cont 2-samecut + ICHARG = 2 charge: 1-file 2-atom 10-const + ISPIN = 1 spin polarized calculation? + LNONCOLLINEAR = F non collinear calculations + LSORBIT = F spin-orbit coupling + INIWAV = 1 electr: 0-lowe 1-rand 2-diag + LASPH = F aspherical Exc in radial PAW + METAGGA= F non-selfconsistent MetaGGA calc. + + Electronic Relaxation 1 + ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 6.31 6.31 6.31*2*pi/ulx,y,z + ENINI = 400.0 initial cutoff + ENAUG = 322.1 eV augmentation charge cutoff + NELM = 500; NELMIN= 6; NELMDL= -9 # of ELM steps + EDIFF = 0.1E-05 stopping-criterion for ELM + LREAL = T real-space projection + NLSPLINE = F spline interpolate recip. space projectors + LCOMPAT= F compatible to vasp.4.4 + GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 + LMAXPAW = -100 max onsite density + LMAXMIX = 2 max onsite mixed and CHGCAR + VOSKOWN= 0 Vosko Wilk Nusair interpolation + ROPT = -0.00025 + Ionic relaxation + EDIFFG = -.1E-01 stopping-criterion for IOM + NSW = 0 number of steps for IOM + NBLOCK = 1; KBLOCK = 1 inner block; outer block + IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG + NFREE = 0 steps in history (QN), initial steepest desc. (CG) + ISIF = 3 stress and relaxation + IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb + ISYM = 2 0-nonsym 1-usesym 2-fastsym + LCORR = T Harris-Foulkes like correction to forces + + POTIM = 0.1500 time-step for ionic-motion + TEIN = 0.0 initial temperature + TEBEG = 0.0; TEEND = 0.0 temperature during run + SMASS = -3.00 Nose mass-parameter (am) + estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps =****** mass= -0.342E-27a.u. + SCALEE = 1.0000 scale energy and forces + NPACO = 256; APACO = 16.0 distance and # of slots for P.C. + PSTRESS= 0.0 pullay stress + + Mass of Ions in am + POMASS = 28.09 + Ionic Valenz + ZVAL = 4.00 + Atomic Wigner-Seitz radii + RWIGS = -1.00 + virtual crystal weights + VCA = 1.00 + NELECT = 8.0000 total number of electrons + NUPDOWN= -1.0000 fix difference up-down + + DOS related values: + EMIN = 10.00; EMAX =-10.00 energy-range for DOS + EFERMI = 0.00 + ISMEAR = 0; SIGMA = 0.02 broadening in eV -4-tet -1-fermi 0-gaus + + Electronic relaxation 2 (details) + IALGO = 48 algorithm + LDIAG = T sub-space diagonalisation (order eigenvalues) + LSUBROT= F optimize rotation matrix (better conditioning) + TURBO = 0 0=normal 1=particle mesh + IRESTART = 0 0=no restart 2=restart with 2 vectors + NREBOOT = 0 no. of reboots + NMIN = 0 reboot dimension + EREF = 0.00 reference energy to select bands + IMIX = 4 mixing-type and parameters + AMIX = 0.40; BMIX = 1.00 + AMIX_MAG = 1.60; BMIX_MAG = 1.00 + AMIN = 0.10 + WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 + + Intra band minimization: + WEIMIN = 0.0000 energy-eigenvalue tresh-hold + EBREAK = 0.31E-07 absolut break condition + DEPER = 0.30 relativ break condition + + TIME = 0.40 timestep for ELM + + volume/ion in A,a.u. = 20.44 137.94 + Fermi-wavevector in a.u.,A,eV,Ry = 0.950449 1.796088 12.290865 0.903353 + Thomas-Fermi vector in A = 2.078827 + + Write flags + LWAVE = F write WAVECAR + LDOWNSAMPLE = F k-point downsampling of WAVECAR + LCHARG = F write CHGCAR + LVTOT = F write LOCPOT, total local potential + LVHAR = F write LOCPOT, Hartree potential only + LELF = F write electronic localiz. function (ELF) + LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes + + + Dipole corrections + LMONO = F monopole corrections only (constant potential shift) + LDIPOL = F correct potential (dipole corrections) + IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions + EPSILON= 1.0000000 bulk dielectric constant + + Exchange correlation treatment: + GGA = PE GGA type + LEXCH = 8 internal setting for exchange type + VOSKOWN= 0 Vosko Wilk Nusair interpolation + LHFCALC = F Hartree Fock is set to + LHFONE = F Hartree Fock one center treatment + AEXX = 0.0000 exact exchange contribution + + Linear response parameters + LEPSILON= F determine dielectric tensor + LRPA = F only Hartree local field effects (RPA) + LNABLA = F use nabla operator in PAW spheres + LVEL = F velocity operator in full k-point grid + LINTERFAST= F fast interpolation + KINTER = 0 interpolate to denser k-point grid + CSHIFT =0.1000 complex shift for real part using Kramers Kronig + OMEGAMAX= -1.0 maximum frequency + DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate + RTIME = -0.100 relaxation time in fs + (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) + DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time + + Orbital magnetization related: + ORBITALMAG= F switch on orbital magnetization + LCHIMAG = F perturbation theory with respect to B field + DQ = 0.001000 dq finite difference perturbation B field + LLRAUG = F two centre corrections for induced B field + + + +-------------------------------------------------------------------------------------------------------- + + + Static calculation + charge density and potential will be updated during run + non-spin polarized calculation + RMM-DIIS sequential band-by-band + perform sub-space diagonalisation + before iterative eigenvector-optimisation + modified Broyden-mixing scheme, WC = 100.0 + initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 + Hartree-type preconditioning will be used + using additional bands 4 + real space projection scheme for non local part + use partial core corrections + calculate Harris-corrections to forces + (improved forces if not selfconsistent) + use gradient corrections + use of overlap-Matrix (Vanderbilt PP) + Gauss-broadening in eV SIGMA = 0.02 + + +-------------------------------------------------------------------------------------------------------- + + + energy-cutoff : 400.00 + volume of cell : 40.88 + direct lattice vectors reciprocal lattice vectors + 0.000000000 2.734215396 2.734215396 -0.182867817 0.182867817 0.182867817 + 2.734215396 0.000000000 2.734215396 0.182867817 -0.182867817 0.182867817 + 2.734215396 2.734215396 0.000000000 0.182867817 0.182867817 -0.182867817 + + length of vectors + 3.866764496 3.866764496 3.866764496 0.316736350 0.316736350 0.316736350 + + + + k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env + 0.02285848 0.02285848 0.02285848 0.031 + -0.02285848 0.06857543 0.06857543 0.094 + 0.11429239 -0.06857543 -0.06857543 0.094 + 0.06857543 -0.02285848 -0.02285848 0.094 + 0.02285848 0.02285848 0.11429239 0.094 + 0.16000934 -0.11429239 -0.02285848 0.188 + 0.11429239 -0.06857543 0.02285848 0.188 + 0.02285848 0.02285848 -0.16000934 0.094 + 0.06857543 0.06857543 0.06857543 0.031 + 0.20572629 -0.06857543 -0.06857543 0.094 + + k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env + 0.12500000 0.12500000 0.12500000 0.031 + 0.37500000 0.12500000 0.12500000 0.094 + -0.37500000 0.12500000 0.12500000 0.094 + -0.12500000 0.12500000 0.12500000 0.094 + 0.37500000 0.37500000 0.12500000 0.094 + -0.37500000 0.37500000 0.12500000 0.188 + -0.12500000 0.37500000 0.12500000 0.188 + -0.37500000 -0.37500000 0.12500000 0.094 + 0.37500000 0.37500000 0.37500000 0.031 + -0.37500000 0.37500000 0.37500000 0.094 + + position of ions in fractional coordinates (direct lattice) + 0.00000000 0.00000000 0.00000000 + 0.25000000 0.25000000 0.25000000 + + position of ions in cartesian coordinates (Angst): + 0.00000000 0.00000000 0.00000000 + 1.36710770 1.36710770 1.36710770 + + + +-------------------------------------------------------------------------------------------------------- + + + k-point 1 : 0.1250 0.1250 0.1250 plane waves: 740 + k-point 2 : 0.3750 0.1250 0.1250 plane waves: 747 + k-point 3 : -0.3750 0.1250 0.1250 plane waves: 744 + k-point 4 : -0.1250 0.1250 0.1250 plane waves: 745 + k-point 5 : 0.3750 0.3750 0.1250 plane waves: 741 + k-point 6 : -0.3750 0.3750 0.1250 plane waves: 738 + k-point 7 : -0.1250 0.3750 0.1250 plane waves: 743 + k-point 8 : -0.3750-0.3750 0.1250 plane waves: 743 + k-point 9 : 0.3750 0.3750 0.3750 plane waves: 751 + k-point 10 : -0.3750 0.3750 0.3750 plane waves: 737 + + maximum and minimum number of plane-waves per node : 201 168 + + maximum number of plane-waves: 751 + maximum index in each direction: + IXMAX= 6 IYMAX= 6 IZMAX= 6 + IXMIN= -6 IYMIN= -6 IZMIN= -6 + + + real space projection operators: + total allocation : 715.12 KBytes + max/ min on nodes : 179.88 177.69 + + + parallel 3D FFT for wavefunctions: + minimum data exchange during FFTs selected (reduces bandwidth) + parallel 3D FFT for charge: + minimum data exchange during FFTs selected (reduces bandwidth) + + + total amount of memory used by VASP MPI-rank0 31910. kBytes +======================================================================= + + base : 30000. kBytes + nonlr-proj: 419. kBytes + fftplans : 584. kBytes + grid : 839. kBytes + one-center: 3. kBytes + wavefun : 65. kBytes + + INWAV: cpu time 0.0000: real time 0.0000 + Broyden mixing: mesh for mixing (old mesh) + NGX = 13 NGY = 13 NGZ = 13 + (NGX = 56 NGY = 56 NGZ = 56) + gives a total of 2197 points + + initial charge density was supplied: + charge density of overlapping atoms calculated + number of electron 8.0000000 magnetization + keeping initial charge density in first step + + +-------------------------------------------------------------------------------------------------------- + + + Maximum index for non-local projection operator 1430 + Maximum index for augmentation-charges 1471 (set IRDMAX) + + +-------------------------------------------------------------------------------------------------------- + + + First call to EWALD: gamma= 0.515 + Maximum number of real-space cells 3x 3x 3 + Maximum number of reciprocal cells 3x 3x 3 + + FEWALD: cpu time 0.0012: real time 0.0012 + + +--------------------------------------- Iteration 1( 1) --------------------------------------- + + + POTLOK: cpu time 0.0068: real time 0.0084 + SETDIJ: cpu time 0.0011: real time 0.0011 + EDDIAG: cpu time 0.0098: real time 0.0100 + RMM-DIIS: cpu time 0.0072: real time 0.0072 + ORTHCH: cpu time 0.0005: real time 0.0005 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0257: real time 0.0275 + + eigenvalue-minimisations : 80 + total energy-change (2. order) : 0.2900516E+02 (-0.1639677E+03) + number of electron 8.0000000 magnetization + augmentation part 8.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3.29371734 + Ewald energy TEWEN = -226.95723643 + -Hartree energ DENC = -11.32090663 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -18.68454667 + PAW double counting = 176.24759923 -141.06103558 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = 41.35607617 + atomic energy EATOM = 206.13149246 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = 29.00515989 eV + + energy without entropy = 29.00515989 energy(sigma->0) = 29.00515989 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 2) --------------------------------------- + + + EDDIAG: cpu time 0.0077: real time 0.0090 + RMM-DIIS: cpu time 0.0067: real time 0.0067 + ORTHCH: cpu time 0.0005: real time 0.0005 + DOS: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0150: real time 0.0164 + + eigenvalue-minimisations : 80 + total energy-change (2. order) :-0.2900103E+02 (-0.2834548E+02) + number of electron 8.0000000 magnetization + augmentation part 8.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3.29371734 + Ewald energy TEWEN = -226.95723643 + -Hartree energ DENC = -11.32090663 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -18.68454667 + PAW double counting = 176.24759923 -141.06103558 + entropy T*S EENTRO = -0.00140707 + eigenvalues EBANDS = 12.35644942 + atomic energy EATOM = 206.13149246 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = 0.00412608 eV + + energy without entropy = 0.00553315 energy(sigma->0) = 0.00482961 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 3) --------------------------------------- + + + EDDIAG: cpu time 0.0074: real time 0.0088 + RMM-DIIS: cpu time 0.0064: real time 0.0065 + ORTHCH: cpu time 0.0005: real time 0.0007 + DOS: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0145: real time 0.0161 + + eigenvalue-minimisations : 80 + total energy-change (2. order) :-0.7782936E+01 (-0.5709702E+01) + number of electron 8.0000000 magnetization + augmentation part 8.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3.29371734 + Ewald energy TEWEN = -226.95723643 + -Hartree energ DENC = -11.32090663 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -18.68454667 + PAW double counting = 176.24759923 -141.06103558 + entropy T*S EENTRO = -0.00102778 + eigenvalues EBANDS = 4.57313454 + atomic energy EATOM = 206.13149246 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -7.77880952 eV + + energy without entropy = -7.77778174 energy(sigma->0) = -7.77829563 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 4) --------------------------------------- + + + EDDIAG: cpu time 0.0068: real time 0.0084 + RMM-DIIS: cpu time 0.0063: real time 0.0063 + ORTHCH: cpu time 0.0005: real time 0.0005 + DOS: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0137: real time 0.0154 + + eigenvalue-minimisations : 80 + total energy-change (2. order) :-0.2482073E+01 (-0.1288071E+01) + number of electron 8.0000000 magnetization + augmentation part 8.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3.29371734 + Ewald energy TEWEN = -226.95723643 + -Hartree energ DENC = -11.32090663 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -18.68454667 + PAW double counting = 176.24759923 -141.06103558 + entropy T*S EENTRO = -0.00096414 + eigenvalues EBANDS = 2.09099760 + atomic energy EATOM = 206.13149246 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -10.26088281 eV + + energy without entropy = -10.25991868 energy(sigma->0) = -10.26040074 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 5) --------------------------------------- + + + EDDIAG: cpu time 0.0082: real time 0.0082 + RMM-DIIS: cpu time 0.0064: real time 0.0064 + ORTHCH: cpu time 0.0005: real time 0.0005 + DOS: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0151: real time 0.0152 + + eigenvalue-minimisations : 80 + total energy-change (2. order) :-0.5460304E+00 (-0.3804433E+00) + number of electron 8.0000000 magnetization + augmentation part 8.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3.29371734 + Ewald energy TEWEN = -226.95723643 + -Hartree energ DENC = -11.32090663 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -18.68454667 + PAW double counting = 176.24759923 -141.06103558 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = 1.54400305 + atomic energy EATOM = 206.13149246 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -10.80691323 eV + + energy without entropy = -10.80691323 energy(sigma->0) = -10.80691323 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 6) --------------------------------------- + + + EDDIAG: cpu time 0.0067: real time 0.0086 + RMM-DIIS: cpu time 0.0064: real time 0.0064 + ORTHCH: cpu time 0.0005: real time 0.0005 + DOS: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0136: real time 0.0156 + + eigenvalue-minimisations : 80 + total energy-change (2. order) :-0.1375311E+00 (-0.1177720E+00) + number of electron 8.0000000 magnetization + augmentation part 8.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3.29371734 + Ewald energy TEWEN = -226.95723643 + -Hartree energ DENC = -11.32090663 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -18.68454667 + PAW double counting = 176.24759923 -141.06103558 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = 1.40647198 + atomic energy EATOM = 206.13149246 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -10.94444430 eV + + energy without entropy = -10.94444430 energy(sigma->0) = -10.94444430 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 7) --------------------------------------- + + + EDDIAG: cpu time 0.0065: real time 0.0082 + RMM-DIIS: cpu time 0.0129: real time 0.0129 + ORTHCH: cpu time 0.0006: real time 0.0006 + DOS: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0200: real time 0.0217 + + eigenvalue-minimisations : 196 + total energy-change (2. order) :-0.6632134E-01 (-0.6214572E-01) + number of electron 8.0000000 magnetization + augmentation part 8.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3.29371734 + Ewald energy TEWEN = -226.95723643 + -Hartree energ DENC = -11.32090663 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -18.68454667 + PAW double counting = 176.24759923 -141.06103558 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = 1.34015064 + atomic energy EATOM = 206.13149246 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -11.01076564 eV + + energy without entropy = -11.01076564 energy(sigma->0) = -11.01076564 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 8) --------------------------------------- + + + EDDIAG: cpu time 0.0066: real time 0.0087 + RMM-DIIS: cpu time 0.0129: real time 0.0130 + ORTHCH: cpu time 0.0006: real time 0.0006 + DOS: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0201: real time 0.0223 + + eigenvalue-minimisations : 205 + total energy-change (2. order) :-0.5609940E-02 (-0.4608167E-02) + number of electron 8.0000000 magnetization + augmentation part 8.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3.29371734 + Ewald energy TEWEN = -226.95723643 + -Hartree energ DENC = -11.32090663 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -18.68454667 + PAW double counting = 176.24759923 -141.06103558 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = 1.33454070 + atomic energy EATOM = 206.13149246 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -11.01637558 eV + + energy without entropy = -11.01637558 energy(sigma->0) = -11.01637558 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 9) --------------------------------------- + + + EDDIAG: cpu time 0.0065: real time 0.0080 + RMM-DIIS: cpu time 0.0140: real time 0.0141 + ORTHCH: cpu time 0.0005: real time 0.0005 + DOS: cpu time 0.0001: real time 0.0001 + CHARGE: cpu time 0.0034: real time 0.0035 + MIXING: cpu time 0.0004: real time 0.0005 + -------------------------------------------- + LOOP: cpu time 0.0250: real time 0.0266 + + eigenvalue-minimisations : 213 + total energy-change (2. order) :-0.2647597E-03 (-0.2305563E-03) + number of electron 8.0000000 magnetization + augmentation part -0.4695869 magnetization + + Broyden mixing: + rms(total) = 0.47400E+00 rms(broyden)= 0.47400E+00 + rms(prec ) = 0.93061E+00 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3.29371734 + Ewald energy TEWEN = -226.95723643 + -Hartree energ DENC = -11.32090663 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -18.68454667 + PAW double counting = 176.24759923 -141.06103558 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = 1.33427594 + atomic energy EATOM = 206.13149246 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -11.01664034 eV + + energy without entropy = -11.01664034 energy(sigma->0) = -11.01664034 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 10) --------------------------------------- + + + POTLOK: cpu time 0.0052: real time 0.0066 + SETDIJ: cpu time 0.0010: real time 0.0010 + EDDIAG: cpu time 0.0064: real time 0.0064 + RMM-DIIS: cpu time 0.0117: real time 0.0117 + ORTHCH: cpu time 0.0005: real time 0.0005 + DOS: cpu time 0.0001: real time 0.0001 + CHARGE: cpu time 0.0028: real time 0.0028 + MIXING: cpu time 0.0003: real time 0.0003 + -------------------------------------------- + LOOP: cpu time 0.0280: real time 0.0294 + + eigenvalue-minimisations : 183 + total energy-change (2. order) : 0.1161327E+00 (-0.4912969E-02) + number of electron 8.0000000 magnetization + augmentation part -0.4639684 magnetization + + Broyden mixing: + rms(total) = 0.29005E+00 rms(broyden)= 0.29005E+00 + rms(prec ) = 0.55583E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.5679 + 2.5679 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3.29371734 + Ewald energy TEWEN = -226.95723643 + -Hartree energ DENC = -12.78630562 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -18.45357650 + PAW double counting = 370.29931668 -335.21537460 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = 2.78745900 + atomic energy EATOM = 206.13149246 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -10.90050766 eV + + energy without entropy = -10.90050766 energy(sigma->0) = -10.90050766 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 11) --------------------------------------- + + + POTLOK: cpu time 0.0065: real time 0.0066 + SETDIJ: cpu time 0.0010: real time 0.0010 + EDDIAG: cpu time 0.0064: real time 0.0064 + RMM-DIIS: cpu time 0.0112: real time 0.0113 + ORTHCH: cpu time 0.0005: real time 0.0005 + DOS: cpu time 0.0001: real time 0.0001 + CHARGE: cpu time 0.0028: real time 0.0028 + MIXING: cpu time 0.0003: real time 0.0003 + -------------------------------------------- + LOOP: cpu time 0.0288: real time 0.0290 + + eigenvalue-minimisations : 180 + total energy-change (2. order) : 0.5366890E-01 (-0.1073261E-01) + number of electron 8.0000000 magnetization + augmentation part -0.4570676 magnetization + + Broyden mixing: + rms(total) = 0.16818E-01 rms(broyden)= 0.16818E-01 + rms(prec ) = 0.39512E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.0915 + 1.8292 2.3538 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3.29371734 + Ewald energy TEWEN = -226.95723643 + -Hartree energ DENC = -15.21578373 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -18.06273006 + PAW double counting = 833.34311938 -798.39263204 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = 5.01321432 + atomic energy EATOM = 206.13149246 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -10.84683876 eV + + energy without entropy = -10.84683876 energy(sigma->0) = -10.84683876 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 12) --------------------------------------- + + + POTLOK: cpu time 0.0067: real time 0.0068 + SETDIJ: cpu time 0.0010: real time 0.0010 + EDDIAG: cpu time 0.0064: real time 0.0064 + RMM-DIIS: cpu time 0.0132: real time 0.0132 + ORTHCH: cpu time 0.0005: real time 0.0005 + DOS: cpu time 0.0001: real time 0.0001 + CHARGE: cpu time 0.0027: real time 0.0027 + MIXING: cpu time 0.0003: real time 0.0003 + -------------------------------------------- + LOOP: cpu time 0.0308: real time 0.0310 + + eigenvalue-minimisations : 196 + total energy-change (2. order) :-0.1014441E-02 (-0.2099807E-03) + number of electron 8.0000000 magnetization + augmentation part -0.4580170 magnetization + + Broyden mixing: + rms(total) = 0.76670E-02 rms(broyden)= 0.76670E-02 + rms(prec ) = 0.12697E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.3695 + 3.0501 2.0292 2.0292 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3.29371734 + Ewald energy TEWEN = -226.95723643 + -Hartree energ DENC = -15.13818290 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -18.06438531 + PAW double counting = 837.33748950 -802.35951867 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = 4.90877080 + atomic energy EATOM = 206.13149246 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -10.84785320 eV + + energy without entropy = -10.84785320 energy(sigma->0) = -10.84785320 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 13) --------------------------------------- + + + POTLOK: cpu time 0.0066: real time 0.0067 + SETDIJ: cpu time 0.0010: real time 0.0010 + EDDIAG: cpu time 0.0062: real time 0.0063 + RMM-DIIS: cpu time 0.0134: real time 0.0134 + ORTHCH: cpu time 0.0005: real time 0.0005 + DOS: cpu time 0.0001: real time 0.0001 + CHARGE: cpu time 0.0027: real time 0.0027 + MIXING: cpu time 0.0003: real time 0.0003 + -------------------------------------------- + LOOP: cpu time 0.0308: real time 0.0309 + + eigenvalue-minimisations : 196 + total energy-change (2. order) :-0.1951584E-03 (-0.2705181E-04) + number of electron 8.0000000 magnetization + augmentation part -0.4581921 magnetization + + Broyden mixing: + rms(total) = 0.54184E-02 rms(broyden)= 0.54184E-02 + rms(prec ) = 0.61569E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.1421 + 2.8960 2.3781 2.3781 0.9161 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3.29371734 + Ewald energy TEWEN = 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Voluntary context switches: 2244 diff --git a/xyttyxy/tests/si_primitive/4_4_4/PCDAT b/xyttyxy/tests/si_primitive/4_4_4/PCDAT new file mode 100644 index 00000000..6baa89a1 --- /dev/null +++ b/xyttyxy/tests/si_primitive/4_4_4/PCDAT @@ -0,0 +1,11 @@ + 1 2 1 0 0.2044081E+02 0.1000000E-03 + CAR + unknown system + 0 0 0 + 1 1 + 256 256 256 + 256 + 0.1000000E-09 + 0.6250000E-11 + 0 + 0.1500000E-15 0.3866765E-09 0.3866765E-09 0.3866765E-09 diff --git a/xyttyxy/tests/si_primitive/4_4_4/POSCAR b/xyttyxy/tests/si_primitive/4_4_4/POSCAR new file mode 100644 index 00000000..86bf881f --- /dev/null +++ b/xyttyxy/tests/si_primitive/4_4_4/POSCAR @@ -0,0 +1,10 @@ +Si + 1.0000000000000000 + 0.0000000000000000 2.7149999999999999 2.7149999999999999 + 2.7149999999999999 0.0000000000000000 2.7149999999999999 + 2.7149999999999999 2.7149999999999999 0.0000000000000000 + Si + 2 +Cartesian + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 1.3574999999999999 1.3574999999999999 1.3574999999999999 diff --git a/xyttyxy/tests/si_primitive/4_4_4/POTCAR b/xyttyxy/tests/si_primitive/4_4_4/POTCAR new file mode 100644 index 00000000..e69e8a30 --- /dev/null +++ b/xyttyxy/tests/si_primitive/4_4_4/POTCAR @@ -0,0 +1,2208 @@ + PAW_PBE Si 05Jan2001 + 4.00000000000000 + parameters from PSCTR are: + VRHFIN =Si: s2p2 + LEXCH = PE + EATOM = 103.0669 eV, 7.5752 Ry + + TITEL = PAW_PBE Si 05Jan2001 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 1.500 partial core radius + POMASS = 28.085; ZVAL = 4.000 mass and valenz + RCORE = 1.900 outmost cutoff radius + RWIGS = 2.480; RWIGS = 1.312 wigner-seitz radius (au A) + ENMAX = 245.345; ENMIN = 184.009 eV + ICORE = 2 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 322.069 + DEXC = 0.000 + RMAX = 1.950 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 1.993 radius for radial grids + RDEPT = 1.837 core radius for aug-charge + + Atomic configuration + 6 entries + n l j 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a/xyttyxy/tests/si_primitive/INCAR b/xyttyxy/tests/si_primitive/INCAR new file mode 100644 index 00000000..43c31a3d --- /dev/null +++ b/xyttyxy/tests/si_primitive/INCAR @@ -0,0 +1,22 @@ +INCAR created by Atomic Simulation Environment + ENCUT = 400.000000 + POTIM = 0.150000 + EDIFF = 1.00e-06 + EDIFFG = -1.00e-02 + ALGO = Very_Fast + GGA = PE + PREC = Accurate + IBRION = 2 + ISIF = 3 + ISMEAR = -5 + ISYM = 2 + NELM = 500 + NELMDL = -9 + NELMIN = 6 + NPAR = 4 + NSW = 500 + LCHARG = .FALSE. + LPLANE = .TRUE. + LWAVE = .FALSE. + LREAL = Auto + KSPACING = 0.022 \ No newline at end of file diff --git a/xyttyxy/tests/si_primitive/KPOINTS b/xyttyxy/tests/si_primitive/KPOINTS new file mode 100644 index 00000000..f9c9a007 --- /dev/null +++ b/xyttyxy/tests/si_primitive/KPOINTS @@ -0,0 +1,5 @@ +KPOINTS created by Atomic Simulation Environment +0 +Gamma +13 13 13 +0 0 0 diff --git a/xyttyxy/tests/si_primitive/KpointConvergenceTrack.png b/xyttyxy/tests/si_primitive/KpointConvergenceTrack.png new 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0.103E+01 +RMM: 6 -0.109852863907E+02 -0.10755E+00 -0.87848E-01 672 0.552E+00 +RMM: 7 -0.110210821091E+02 -0.35796E-01 -0.31870E-01 1352 0.283E+00 +RMM: 8 -0.110253558812E+02 -0.42738E-02 -0.35927E-02 1399 0.841E-01 +RMM: 9 -0.110256265185E+02 -0.27064E-03 -0.19679E-03 1307 0.189E-01 0.487E+00 +RMM: 10 -0.109009469357E+02 0.12468E+00 -0.53003E-02 1344 0.138E+00 0.299E+00 +RMM: 11 -0.108442736784E+02 0.56673E-01 -0.11143E-01 1344 0.210E+00 0.187E-01 +RMM: 12 -0.108452142449E+02 -0.94057E-03 -0.18596E-03 1344 0.320E-01 0.763E-02 +RMM: 13 -0.108453977699E+02 -0.18353E-03 -0.23813E-04 1346 0.120E-01 0.564E-02 +RMM: 14 -0.108454240089E+02 -0.26239E-04 -0.43198E-05 1345 0.515E-02 0.393E-03 +RMM: 15 -0.108454237441E+02 0.26488E-06 -0.31592E-06 1172 0.137E-02 + 1 F= -.10845424E+02 E0= -.10845424E+02 d E =-.108454E+02 + N E dE d eps ncg rms rms(c) +RMM: 1 -0.108499797730E+02 -0.45558E-02 -0.18002E-02 1344 0.853E-01 0.140E-01 +RMM: 2 -0.108495719587E+02 0.40781E-03 -0.14230E-04 1344 0.955E-02 0.948E-02 +RMM: 3 -0.108493405903E+02 0.23137E-03 -0.37342E-04 1344 0.112E-01 0.318E-02 +RMM: 4 -0.108493391098E+02 0.14805E-05 -0.36817E-06 1247 0.176E-02 0.246E-02 +RMM: 5 -0.108493363796E+02 0.27302E-05 -0.19791E-06 1074 0.105E-02 0.112E-02 +RMM: 6 -0.108493368528E+02 -0.47322E-06 -0.13941E-07 823 0.322E-03 + 2 F= -.10849337E+02 E0= -.10849337E+02 d E =-.391311E-02 + N E dE d eps ncg rms rms(c) +RMM: 1 -0.108513239191E+02 -0.19875E-02 -0.22164E-02 1344 0.944E-01 0.153E-01 +RMM: 2 -0.108508256859E+02 0.49823E-03 -0.17341E-04 1344 0.105E-01 0.103E-01 +RMM: 3 -0.108505426972E+02 0.28299E-03 -0.46269E-04 1344 0.125E-01 0.354E-02 +RMM: 4 -0.108505409157E+02 0.17815E-05 -0.46071E-06 1303 0.195E-02 0.277E-02 +RMM: 5 -0.108505379632E+02 0.29525E-05 -0.27637E-06 1126 0.119E-02 0.129E-02 +RMM: 6 -0.108505384593E+02 -0.49611E-06 -0.14630E-07 808 0.323E-03 + 3 F= -.10850538E+02 E0= -.10850538E+02 d E =-.511472E-02 + N E dE d eps ncg rms rms(c) +RMM: 1 -0.108505758877E+02 -0.37924E-04 -0.34063E-04 1344 0.117E-01 0.195E-02 +RMM: 2 -0.108505688547E+02 0.70330E-05 -0.24820E-06 1090 0.130E-02 0.130E-02 +RMM: 3 -0.108505656263E+02 0.32284E-05 -0.65530E-06 1344 0.150E-02 0.403E-03 +RMM: 4 -0.108505656745E+02 -0.48214E-07 -0.63309E-08 730 0.245E-03 0.302E-03 +RMM: 5 -0.108505660133E+02 -0.33877E-06 -0.13107E-09 388 0.156E-03 0.118E-03 +RMM: 6 -0.108505659484E+02 0.64864E-07 0.00000E+00 207 0.139E-03 + 4 F= -.10850566E+02 E0= -.10850566E+02 d E =-.514220E-02 diff --git a/xyttyxy/tests/si_primitive/OUTCAR b/xyttyxy/tests/si_primitive/OUTCAR new file mode 100644 index 00000000..2ba07046 --- /dev/null +++ b/xyttyxy/tests/si_primitive/OUTCAR @@ -0,0 +1,6790 @@ + vasp.5.4.1 05Feb16 (build Dec 14 2021 15:22:51) complex + + executed on IFC91_ompi date 2023.01.09 10:46:11 + running on 16 total cores + distrk: each k-point on 16 cores, 1 groups + distr: one band on NCORES_PER_BAND= 4 cores, 4 groups + + +-------------------------------------------------------------------------------------------------------- + + + INCAR: + POTCAR: PAW_PBE Si 05Jan2001 + POTCAR: PAW_PBE Si 05Jan2001 + VRHFIN =Si: s2p2 + LEXCH = PE + EATOM = 103.0669 eV, 7.5752 Ry + + TITEL = PAW_PBE Si 05Jan2001 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 1.500 partial core radius + POMASS = 28.085; ZVAL = 4.000 mass and valenz + RCORE = 1.900 outmost cutoff radius + RWIGS = 2.480; RWIGS = 1.312 wigner-seitz radius (au A) + ENMAX = 245.345; ENMIN = 184.009 eV + ICORE = 2 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 322.069 + DEXC = 0.000 + RMAX = 1.950 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 1.993 radius for radial grids + RDEPT = 1.837 core radius for aug-charge + + Atomic configuration + 6 entries + n l j E occ. + 1 0 0.50 -1785.8828 2.0000 + 2 0 0.50 -139.4969 2.0000 + 2 1 1.50 -95.5546 6.0000 + 3 0 0.50 -10.8127 2.0000 + 3 1 0.50 -4.0811 2.0000 + 3 2 1.50 -4.0817 0.0000 + Description + l E TYP RCUT TYP RCUT + 0 -10.8127223 23 1.900 + 0 -7.6451159 23 1.900 + 1 -4.0811372 23 1.900 + 1 2.4879257 23 1.900 + 2 -4.0817478 7 1.900 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + atomic valenz-charges read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 4 + number of lm-projection operators is LMMAX = 8 + + + ----------------------------------------------------------------------------- +| | +| ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): | +| | +| You have a (more or less) 'small supercell' and for smaller cells | +| it is recommended to use the reciprocal-space projection scheme! | +| The real space optimization is not efficient for small cells and it | +| is also less accurate ... | +| Therefore set LREAL=.FALSE. in the INCAR file | +| | + ----------------------------------------------------------------------------- + + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 19.84 + optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry + Optimized for a Real-space Cutoff 1.38 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 0 8 10.119 159.560 0.58E-04 0.11E-03 0.54E-07 + 0 8 10.119 115.863 0.56E-04 0.11E-03 0.54E-07 + 1 8 10.119 88.339 0.22E-03 0.17E-03 0.19E-06 + 1 8 10.119 48.592 0.22E-03 0.17E-03 0.18E-06 + PAW_PBE Si 05Jan2001 : + energy of atom 1 EATOM= -103.0669 + kinetic energy error for atom= 0.0012 (will be added to EATOM!!) + + + POSCAR: Si + positions in cartesian coordinates + No initial velocities read in + exchange correlation table for LEXCH = 8 + RHO(1)= 0.500 N(1) = 2000 + RHO(2)= 100.500 N(2) = 4000 + + + +-------------------------------------------------------------------------------------------------------- + + + ion position nearest neighbor table + 1 0.000 0.000 0.000- 2 2.35 2 2.35 2 2.35 2 2.35 + 2 0.250 0.250 0.250- 1 2.35 1 2.35 1 2.35 1 2.35 + + LATTYP: Found a face centered cubic cell. + ALAT = 5.4300000000 + + Lattice vectors: + + A1 = ( 0.0000000000, 2.7150000000, 2.7150000000) + A2 = ( 2.7150000000, 0.0000000000, 2.7150000000) + A3 = ( 2.7150000000, 2.7150000000, 0.0000000000) + + +Analysis of symmetry for initial positions (statically): +===================================================================== + Subroutine PRICEL returns: + Original cell was already a primitive cell. + + + Routine SETGRP: Setting up the symmetry group for a + face centered cubic supercell. + + + Subroutine GETGRP returns: Found 48 space group operations + (whereof 24 operations were pure point group operations) + out of a pool of 48 trial point group operations. + + +The static configuration has the point symmetry T_d . + The point group associated with its full space group is O_h . + + +Analysis of symmetry for dynamics (positions and initial velocities): +===================================================================== + Subroutine PRICEL returns: + Original cell was already a primitive cell. + + + Routine SETGRP: Setting up the symmetry group for a + face centered cubic supercell. + + + Subroutine GETGRP returns: Found 48 space group operations + (whereof 24 operations were pure point group operations) + out of a pool of 48 trial point group operations. + + +The dynamic configuration has the point symmetry T_d . + The point group associated with its full space group is O_h . + + + Subroutine INISYM returns: Found 48 space group operations + (whereof 24 operations are pure point group operations), + and found 1 'primitive' translations + + + + KPOINTS: KPOINTS created by Atomic Simulation Env + +Automatic generation of k-mesh. +Space group operators: + irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z + 1 1.000000 0.000001 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 1.000000 120.000000 -0.577350 -0.577350 -0.577350 0.000000 0.000000 0.000000 + 3 1.000000 120.000000 0.577350 0.577350 0.577350 0.000000 0.000000 0.000000 + 4 -1.000000 90.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 + 5 -1.000000 180.000000 0.000000 0.707107 0.707107 0.000000 0.000000 0.000000 + 6 -1.000000 90.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 + 7 1.000000 180.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 + 8 1.000000 120.000000 -0.577350 0.577350 0.577350 0.000000 0.000000 0.000000 + 9 1.000000 120.000000 -0.577350 0.577350 -0.577350 0.000000 0.000000 0.000000 + 10 -1.000000 90.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 + 11 -1.000000 90.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 12 -1.000000 180.000000 0.707107 0.000000 0.707107 0.000000 0.000000 0.000000 + 13 1.000000 120.000000 0.577350 -0.577350 0.577350 0.000000 0.000000 0.000000 + 14 1.000000 120.000000 -0.577350 -0.577350 0.577350 0.000000 0.000000 0.000000 + 15 1.000000 180.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 16 -1.000000 90.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 + 17 -1.000000 180.000000 0.707107 0.707107 0.000000 0.000000 0.000000 0.000000 + 18 -1.000000 90.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 19 1.000000 120.000000 0.577350 -0.577350 -0.577350 0.000000 0.000000 0.000000 + 20 1.000000 180.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 + 21 1.000000 120.000000 0.577350 0.577350 -0.577350 0.000000 0.000000 0.000000 + 22 -1.000000 180.000000 0.000000 -0.707107 0.707107 0.000000 0.000000 0.000000 + 23 -1.000000 180.000000 0.707107 -0.707107 0.000000 0.000000 0.000000 0.000000 + 24 -1.000000 180.000000 0.707107 0.000000 -0.707107 0.000000 0.000000 0.000000 + 25 -1.000000 0.000001 1.000000 0.000000 0.000000 0.250000 0.250000 0.250000 + 26 -1.000000 120.000000 -0.577350 -0.577350 -0.577350 0.250000 0.250000 0.250000 + 27 -1.000000 120.000000 0.577350 0.577350 0.577350 0.250000 0.250000 0.250000 + 28 1.000000 90.000000 0.000000 0.000000 -1.000000 0.250000 0.250000 0.250000 + 29 1.000000 180.000000 0.000000 0.707107 0.707107 0.250000 0.250000 0.250000 + 30 1.000000 90.000000 0.000000 1.000000 0.000000 0.250000 0.250000 0.250000 + 31 -1.000000 180.000000 0.000000 0.000000 1.000000 0.250000 0.250000 0.250000 + 32 -1.000000 120.000000 -0.577350 0.577350 0.577350 0.250000 0.250000 0.250000 + 33 -1.000000 120.000000 -0.577350 0.577350 -0.577350 0.250000 0.250000 0.250000 + 34 1.000000 90.000000 0.000000 0.000000 1.000000 0.250000 0.250000 0.250000 + 35 1.000000 90.000000 -1.000000 0.000000 0.000000 0.250000 0.250000 0.250000 + 36 1.000000 180.000000 0.707107 0.000000 0.707107 0.250000 0.250000 0.250000 + 37 -1.000000 120.000000 0.577350 -0.577350 0.577350 0.250000 0.250000 0.250000 + 38 -1.000000 120.000000 -0.577350 -0.577350 0.577350 0.250000 0.250000 0.250000 + 39 -1.000000 180.000000 1.000000 0.000000 0.000000 0.250000 0.250000 0.250000 + 40 1.000000 90.000000 0.000000 -1.000000 0.000000 0.250000 0.250000 0.250000 + 41 1.000000 180.000000 0.707107 0.707107 0.000000 0.250000 0.250000 0.250000 + 42 1.000000 90.000000 1.000000 0.000000 0.000000 0.250000 0.250000 0.250000 + 43 -1.000000 120.000000 0.577350 -0.577350 -0.577350 0.250000 0.250000 0.250000 + 44 -1.000000 180.000000 0.000000 1.000000 0.000000 0.250000 0.250000 0.250000 + 45 -1.000000 120.000000 0.577350 0.577350 -0.577350 0.250000 0.250000 0.250000 + 46 1.000000 180.000000 0.000000 -0.707107 0.707107 0.250000 0.250000 0.250000 + 47 1.000000 180.000000 0.707107 -0.707107 0.000000 0.250000 0.250000 0.250000 + 48 1.000000 180.000000 0.707107 0.000000 -0.707107 0.250000 0.250000 0.250000 + + Subroutine IBZKPT returns following result: + =========================================== + + Found 84 irreducible k-points: + + Following reciprocal coordinates: + Coordinates Weight + 0.000000 0.000000 0.000000 1.000000 + 0.076923 0.000000 0.000000 8.000000 + 0.153846 0.000000 0.000000 8.000000 + 0.230769 0.000000 0.000000 8.000000 + 0.307692 0.000000 0.000000 8.000000 + 0.384615 0.000000 0.000000 8.000000 + 0.461538 0.000000 0.000000 8.000000 + 0.076923 0.076923 0.000000 6.000000 + 0.153846 0.076923 0.000000 24.000000 + 0.230769 0.076923 0.000000 24.000000 + 0.307692 0.076923 0.000000 24.000000 + 0.384615 0.076923 0.000000 24.000000 + 0.461538 0.076923 0.000000 24.000000 + -0.461538 0.076923 0.000000 24.000000 + -0.384615 0.076923 0.000000 24.000000 + -0.307692 0.076923 0.000000 24.000000 + -0.230769 0.076923 0.000000 24.000000 + -0.153846 0.076923 0.000000 24.000000 + -0.076923 0.076923 0.000000 12.000000 + 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48.000000 + -0.384615 0.384615 0.076923 48.000000 + -0.307692 0.384615 0.076923 24.000000 + -0.461538 0.461538 0.076923 24.000000 + -0.384615 0.461538 0.076923 24.000000 + 0.461538 0.307692 0.153846 24.000000 + -0.461538 0.307692 0.153846 48.000000 + -0.384615 0.307692 0.153846 48.000000 + -0.461538 0.384615 0.153846 24.000000 + -0.384615 0.384615 0.153846 48.000000 + -0.307692 0.384615 0.153846 48.000000 + -0.230769 0.384615 0.153846 24.000000 + -0.384615 0.461538 0.153846 24.000000 + -0.307692 0.461538 0.153846 24.000000 + -0.307692 0.461538 0.230769 24.000000 + + Following cartesian coordinates: + Coordinates Weight + 0.000000 0.000000 0.000000 1.000000 + -0.014166 0.014166 0.014166 8.000000 + -0.028333 0.028333 0.028333 8.000000 + -0.042499 0.042499 0.042499 8.000000 + -0.056665 0.056665 0.056665 8.000000 + -0.070832 0.070832 0.070832 8.000000 + -0.084998 0.084998 0.084998 8.000000 + 0.000000 0.000000 0.028333 6.000000 + -0.014166 0.014166 0.042499 24.000000 + -0.028333 0.028333 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-0.084998 -0.028333 48.000000 + 0.099164 -0.070832 -0.014166 48.000000 + 0.084998 -0.056665 0.000000 24.000000 + -0.000000 0.028333 0.113331 24.000000 + -0.014166 0.042499 0.127497 48.000000 + 0.155829 -0.127497 -0.042499 48.000000 + 0.141663 -0.113331 -0.028333 48.000000 + 0.127497 -0.099164 -0.014166 48.000000 + 0.113331 -0.084998 0.000000 24.000000 + 0.000000 0.028333 0.141663 24.000000 + 0.169996 -0.141663 -0.028333 48.000000 + 0.155829 -0.127497 -0.014166 48.000000 + 0.141663 -0.113331 0.000000 24.000000 + 0.184162 -0.155829 -0.014166 24.000000 + 0.169996 -0.141663 0.000000 24.000000 + 0.000000 0.056665 0.113331 24.000000 + 0.169996 -0.113331 -0.056665 48.000000 + 0.155829 -0.099164 -0.042499 48.000000 + 0.184162 -0.127497 -0.042499 24.000000 + 0.169996 -0.113331 -0.028333 48.000000 + 0.155829 -0.099164 -0.014166 48.000000 + 0.141663 -0.084998 0.000000 24.000000 + 0.184162 -0.127497 -0.014166 24.000000 + 0.169996 -0.113331 0.000000 24.000000 + 0.184162 -0.099164 -0.014166 24.000000 + + TETIRR: Found 322 inequivalent tetrahedra from 13182 + + +-------------------------------------------------------------------------------------------------------- + + + + + Dimension of arrays: + k-points NKPTS = 84 k-points in BZ NKDIM = 84 number of bands NBANDS= 8 + number of dos NEDOS = 301 number of ions NIONS = 2 + non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 + total plane-waves NPLWV = 21952 + max r-space proj IRMAX = 6094 max aug-charges IRDMAX= 18535 + dimension x,y,z NGX = 28 NGY = 28 NGZ = 28 + dimension x,y,z NGXF= 56 NGYF= 56 NGZF= 56 + support grid NGXF= 56 NGYF= 56 NGZF= 56 + ions per type = 2 + NGX,Y,Z is equivalent to a cutoff of 12.12, 12.12, 12.12 a.u. + NGXF,Y,Z is equivalent to a cutoff of 24.25, 24.25, 24.25 a.u. + + + I would recommend the setting: + dimension x,y,z NGX = 25 NGY = 25 NGZ = 25 + SYSTEM = unknown system + POSCAR = Si + + Startparameter for this run: + NWRITE = 2 write-flag & timer + PREC = accura normal or accurate (medium, high low for compatibility) + ISTART = 0 job : 0-new 1-cont 2-samecut + ICHARG = 2 charge: 1-file 2-atom 10-const + ISPIN = 1 spin polarized calculation? + LNONCOLLINEAR = F non collinear calculations + LSORBIT = F spin-orbit coupling + INIWAV = 1 electr: 0-lowe 1-rand 2-diag + LASPH = F aspherical Exc in radial PAW + METAGGA= F non-selfconsistent MetaGGA calc. + + Electronic Relaxation 1 + ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 6.26 6.26 6.26*2*pi/ulx,y,z + ENINI = 400.0 initial cutoff + ENAUG = 322.1 eV augmentation charge cutoff + NELM = 500; NELMIN= 6; NELMDL= -9 # of ELM steps + EDIFF = 0.1E-05 stopping-criterion for ELM + LREAL = T real-space projection + NLSPLINE = F spline interpolate recip. space projectors + LCOMPAT= F compatible to vasp.4.4 + GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 + LMAXPAW = -100 max onsite density + LMAXMIX = 2 max onsite mixed and CHGCAR + VOSKOWN= 0 Vosko Wilk Nusair interpolation + ROPT = -0.00025 + Ionic relaxation + EDIFFG = -.1E-01 stopping-criterion for IOM + NSW = 500 number of steps for IOM + NBLOCK = 1; KBLOCK = 500 inner block; outer block + IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG + NFREE = 1 steps in history (QN), initial steepest desc. (CG) + ISIF = 3 stress and relaxation + IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb + ISYM = 2 0-nonsym 1-usesym 2-fastsym + LCORR = T Harris-Foulkes like correction to forces + + POTIM = 0.1500 time-step for ionic-motion + TEIN = 0.0 initial temperature + TEBEG = 0.0; TEEND = 0.0 temperature during run + SMASS = -3.00 Nose mass-parameter (am) + estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps =****** mass= -0.337E-27a.u. + SCALEE = 1.0000 scale energy and forces + NPACO = 256; APACO = 16.0 distance and # of slots for P.C. + PSTRESS= 0.0 pullay stress + + Mass of Ions in am + POMASS = 28.09 + Ionic Valenz + ZVAL = 4.00 + Atomic Wigner-Seitz radii + RWIGS = -1.00 + virtual crystal weights + VCA = 1.00 + NELECT = 8.0000 total number of electrons + NUPDOWN= -1.0000 fix difference up-down + + DOS related values: + EMIN = 10.00; EMAX =-10.00 energy-range for DOS + EFERMI = 0.00 + ISMEAR = -5; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus + + Electronic relaxation 2 (details) + IALGO = 48 algorithm + LDIAG = T sub-space diagonalisation (order eigenvalues) + LSUBROT= F optimize rotation matrix (better conditioning) + TURBO = 0 0=normal 1=particle mesh + IRESTART = 0 0=no restart 2=restart with 2 vectors + NREBOOT = 0 no. of reboots + NMIN = 0 reboot dimension + EREF = 0.00 reference energy to select bands + IMIX = 4 mixing-type and parameters + AMIX = 0.40; BMIX = 1.00 + AMIX_MAG = 1.60; BMIX_MAG = 1.00 + AMIN = 0.10 + WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 + + Intra band minimization: + WEIMIN = 0.0010 energy-eigenvalue tresh-hold + EBREAK = 0.31E-07 absolut break condition + DEPER = 0.30 relativ break condition + + TIME = 0.40 timestep for ELM + + volume/ion in A,a.u. = 20.01 135.05 + Fermi-wavevector in a.u.,A,eV,Ry = 0.957176 1.808800 12.465458 0.916185 + Thomas-Fermi vector in A = 2.086170 + + Write flags + LWAVE = F write WAVECAR + LCHARG = F write CHGCAR + LVTOT = F write LOCPOT, total local potential + LVHAR = F write LOCPOT, Hartree potential only + LELF = F write electronic localiz. function (ELF) + LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT) + + + Dipole corrections + LMONO = F monopole corrections only (constant potential shift) + LDIPOL = F correct potential (dipole corrections) + IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions + EPSILON= 1.0000000 bulk dielectric constant + + Exchange correlation treatment: + GGA = PE GGA type + LEXCH = 8 internal setting for exchange type + VOSKOWN= 0 Vosko Wilk Nusair interpolation + LHFCALC = F Hartree Fock is set to + LHFONE = F Hartree Fock one center treatment + AEXX = 0.0000 exact exchange contribution + + Linear response parameters + LEPSILON= F determine dielectric tensor + LRPA = F only Hartree local field effects (RPA) + LNABLA = F use nabla operator in PAW spheres + LVEL = F velocity operator in full k-point grid + LINTERFAST= F fast interpolation + KINTER = 0 interpolate to denser k-point grid + CSHIFT =0.1000 complex shift for real part using Kramers Kronig + OMEGAMAX= -1.0 maximum frequency + DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate + RTIME = 0.100 relaxation time in fs + + Orbital magnetization related: + ORBITALMAG= F switch on orbital magnetization + LCHIMAG = F perturbation theory with respect to B field + DQ = 0.001000 dq finite difference perturbation B field + + + +-------------------------------------------------------------------------------------------------------- + + + conjugate gradient relaxation of ions + charge density and potential will be updated during run + non-spin polarized calculation + RMM-DIIS sequential band-by-band + perform sub-space diagonalisation + before iterative eigenvector-optimisation + modified Broyden-mixing scheme, WC = 100.0 + initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 + Hartree-type preconditioning will be used + using additional bands 4 + real space projection scheme for non local part + use partial core corrections + calculate Harris-corrections to forces + (improved forces if not selfconsistent) + use gradient corrections + use of overlap-Matrix (Vanderbilt PP) + Fermi weights with tetrahedron method with Bloechl corrections + + +-------------------------------------------------------------------------------------------------------- + + + energy-cutoff : 400.00 + volume of cell : 40.03 + direct lattice vectors reciprocal lattice vectors + 0.000000000 2.715000000 2.715000000 -0.184162063 0.184162063 0.184162063 + 2.715000000 0.000000000 2.715000000 0.184162063 -0.184162063 0.184162063 + 2.715000000 2.715000000 0.000000000 0.184162063 0.184162063 -0.184162063 + + length of vectors + 3.839589822 3.839589822 3.839589822 0.318978049 0.318978049 0.318978049 + + + + k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env + 0.00000000 0.00000000 0.00000000 0.000 + -0.01416631 0.01416631 0.01416631 0.004 + -0.02833263 0.02833263 0.02833263 0.004 + -0.04249894 0.04249894 0.04249894 0.004 + 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in fractional coordinates (direct lattice) + 0.00000000 0.00000000 0.00000000 + 0.25000000 0.25000000 0.25000000 + + position of ions in cartesian coordinates (Angst): + 0.00000000 0.00000000 0.00000000 + 1.35750000 1.35750000 1.35750000 + + + +-------------------------------------------------------------------------------------------------------- + + + k-point 1 : 0.0000 0.0000 0.0000 plane waves: 725 + k-point 2 : 0.0769 0.0000 0.0000 plane waves: 731 + k-point 3 : 0.1538 0.0000 0.0000 plane waves: 712 + k-point 4 : 0.2308 0.0000 0.0000 plane waves: 733 + k-point 5 : 0.3077 0.0000 0.0000 plane waves: 745 + k-point 6 : 0.3846 0.0000 0.0000 plane waves: 739 + k-point 7 : 0.4615 0.0000 0.0000 plane waves: 730 + k-point 8 : 0.0769 0.0769 0.0000 plane waves: 729 + k-point 9 : 0.1538 0.0769 0.0000 plane waves: 721 + k-point 10 : 0.2308 0.0769 0.0000 plane waves: 728 + k-point 11 : 0.3077 0.0769 0.0000 plane waves: 733 + k-point 12 : 0.3846 0.0769 0.0000 plane waves: 738 + k-point 13 : 0.4615 0.0769 0.0000 plane waves: 729 + k-point 14 : -0.4615 0.0769 0.0000 plane waves: 729 + k-point 15 : -0.3846 0.0769 0.0000 plane waves: 736 + k-point 16 : -0.3077 0.0769 0.0000 plane waves: 737 + k-point 17 : -0.2308 0.0769 0.0000 plane waves: 730 + k-point 18 : -0.1538 0.0769 0.0000 plane waves: 727 + k-point 19 : -0.0769 0.0769 0.0000 plane waves: 721 + k-point 20 : 0.1538 0.1538 0.0000 plane waves: 721 + k-point 21 : 0.2308 0.1538 0.0000 plane waves: 728 + k-point 22 : 0.3077 0.1538 0.0000 plane waves: 725 + k-point 23 : 0.3846 0.1538 0.0000 plane waves: 725 + k-point 24 : 0.4615 0.1538 0.0000 plane waves: 724 + k-point 25 : -0.4615 0.1538 0.0000 plane waves: 730 + k-point 26 : -0.3846 0.1538 0.0000 plane waves: 733 + k-point 27 : -0.3077 0.1538 0.0000 plane waves: 732 + k-point 28 : -0.2308 0.1538 0.0000 plane waves: 728 + k-point 29 : -0.1538 0.1538 0.0000 plane waves: 736 + k-point 30 : 0.2308 0.2308 0.0000 plane waves: 721 + k-point 31 : 0.3077 0.2308 0.0000 plane waves: 722 + k-point 32 : 0.3846 0.2308 0.0000 plane waves: 728 + k-point 33 : 0.4615 0.2308 0.0000 plane waves: 723 + k-point 34 : -0.4615 0.2308 0.0000 plane waves: 722 + k-point 35 : -0.3846 0.2308 0.0000 plane waves: 722 + k-point 36 : -0.3077 0.2308 0.0000 plane waves: 722 + k-point 37 : -0.2308 0.2308 0.0000 plane waves: 730 + k-point 38 : 0.3077 0.3077 0.0000 plane waves: 721 + k-point 39 : 0.3846 0.3077 0.0000 plane waves: 722 + k-point 40 : 0.4615 0.3077 0.0000 plane waves: 730 + k-point 41 : -0.4615 0.3077 0.0000 plane waves: 722 + k-point 42 : -0.3846 0.3077 0.0000 plane waves: 721 + k-point 43 : -0.3077 0.3077 0.0000 plane waves: 722 + k-point 44 : 0.3846 0.3846 0.0000 plane waves: 725 + k-point 45 : 0.4615 0.3846 0.0000 plane waves: 729 + k-point 46 : -0.4615 0.3846 0.0000 plane waves: 727 + k-point 47 : -0.3846 0.3846 0.0000 plane waves: 722 + k-point 48 : 0.4615 0.4615 0.0000 plane waves: 740 + k-point 49 : -0.4615 0.4615 0.0000 plane waves: 728 + k-point 50 : 0.2308 0.1538 0.0769 plane waves: 726 + k-point 51 : 0.3077 0.1538 0.0769 plane waves: 728 + k-point 52 : 0.3846 0.1538 0.0769 plane waves: 729 + k-point 53 : 0.4615 0.1538 0.0769 plane waves: 725 + k-point 54 : -0.4615 0.1538 0.0769 plane waves: 728 + k-point 55 : 0.3077 0.2308 0.0769 plane waves: 731 + k-point 56 : 0.3846 0.2308 0.0769 plane waves: 731 + k-point 57 : 0.4615 0.2308 0.0769 plane waves: 729 + k-point 58 : -0.4615 0.2308 0.0769 plane waves: 727 + k-point 59 : -0.3846 0.2308 0.0769 plane waves: 725 + k-point 60 : -0.3077 0.2308 0.0769 plane waves: 724 + k-point 61 : -0.2308 0.2308 0.0769 plane waves: 728 + k-point 62 : -0.1538 0.2308 0.0769 plane waves: 727 + k-point 63 : 0.3846 0.3077 0.0769 plane waves: 727 + k-point 64 : 0.4615 0.3077 0.0769 plane waves: 728 + k-point 65 : -0.4615 0.3077 0.0769 plane waves: 726 + k-point 66 : -0.3846 0.3077 0.0769 plane waves: 719 + k-point 67 : -0.3077 0.3077 0.0769 plane waves: 726 + k-point 68 : -0.2308 0.3077 0.0769 plane waves: 724 + k-point 69 : 0.4615 0.3846 0.0769 plane waves: 731 + k-point 70 : -0.4615 0.3846 0.0769 plane waves: 736 + k-point 71 : -0.3846 0.3846 0.0769 plane waves: 722 + k-point 72 : -0.3077 0.3846 0.0769 plane waves: 721 + k-point 73 : -0.4615 0.4615 0.0769 plane waves: 724 + k-point 74 : -0.3846 0.4615 0.0769 plane waves: 730 + k-point 75 : 0.4615 0.3077 0.1538 plane waves: 730 + k-point 76 : -0.4615 0.3077 0.1538 plane waves: 730 + k-point 77 : -0.3846 0.3077 0.1538 plane waves: 725 + k-point 78 : -0.4615 0.3846 0.1538 plane waves: 727 + k-point 79 : -0.3846 0.3846 0.1538 plane waves: 726 + k-point 80 : -0.3077 0.3846 0.1538 plane waves: 724 + k-point 81 : -0.2308 0.3846 0.1538 plane waves: 724 + k-point 82 : -0.3846 0.4615 0.1538 plane waves: 727 + k-point 83 : -0.3077 0.4615 0.1538 plane waves: 721 + k-point 84 : -0.3077 0.4615 0.2308 plane waves: 724 + + maximum and minimum number of plane-waves per node : 194 168 + + maximum number of plane-waves: 745 + maximum index in each direction: + IXMAX= 6 IYMAX= 6 IZMAX= 6 + IXMIN= -6 IYMIN= -6 IZMIN= -6 + + NGX is ok and might be reduce to 26 + NGY is ok and might be reduce to 26 + NGZ is ok and might be reduce to 26 + + real space projection operators: + total allocation : 736.88 KBytes + max/ min on nodes : 185.31 183.12 + + + parallel 3D FFT for wavefunctions: + minimum data exchange during FFTs selected (reduces bandwidth) + parallel 3D FFT for charge: + minimum data exchange during FFTs selected (reduces bandwidth) + + + total amount of memory used by VASP on root node 32384. kBytes +======================================================================== + + base : 30000. kBytes + nonlr-proj: 432. kBytes + fftplans : 584. kBytes + grid : 839. kBytes + one-center: 3. kBytes + wavefun : 526. kBytes + + INWAV: cpu time 0.0000: real time 0.0000 + Broyden mixing: mesh for mixing (old mesh) + NGX = 13 NGY = 13 NGZ = 13 + (NGX = 56 NGY = 56 NGZ = 56) + gives a total of 2197 points + + initial charge density was supplied: + charge density of overlapping atoms calculated + number of electron 8.0000000 magnetization + keeping initial charge density in first step + + +-------------------------------------------------------------------------------------------------------- + + + Maximum index for non-local projection operator 1487 + Maximum index for augmentation-charges 1501 (set IRDMAX) + + +-------------------------------------------------------------------------------------------------------- + + + First call to EWALD: gamma= 0.518 + Maximum number of real-space cells 3x 3x 3 + Maximum number of reciprocal cells 3x 3x 3 + + FEWALD executed in parallel + FEWALD: cpu time 0.0063: real time 0.0063 + + +----------------------------------------- Iteration 1( 1) --------------------------------------- + + + POTLOK: cpu time 0.0255: real time 0.0300 + SETDIJ: cpu time 0.0044: real time 0.0044 + EDDIAG: cpu time 0.2458: real time 0.2506 + RMM-DIIS: cpu time 2.5300: real time 2.1924 + ORTHCH: cpu time 0.0278: real time 0.0278 + BZINTS: Fermi energy: 15.625980; 8.000000 electrons + Band energy: 39.072990; BLOECHL correction: -0.691278 + DOS: cpu time 0.0231: real time 0.0232 + -------------------------------------------- + LOOP: cpu time 2.8591: real time 2.5331 + + eigenvalue-minimisations : 672 + total energy-change (2. order) : 0.2558872E+02 (-0.1559447E+03) + number of electron 8.0000000 magnetization + augmentation part 8.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3.36414726 + Ewald energy TEWEN = -228.56352493 + -Hartree energ DENC = -11.00108242 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -18.60186697 + PAW double counting = 176.24759923 -141.06103558 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = 39.07299028 + atomic energy EATOM = 206.13149246 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = 25.58871934 eV + + energy without entropy = 25.58871934 energy(sigma->0) = 25.58871934 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 1( 2) --------------------------------------- + + + EDDIAG: cpu time 0.2816: real time 0.2820 + RMM-DIIS: cpu time 1.7785: real time 1.4459 + ORTHCH: cpu time 0.0191: real time 0.0192 + BZINTS: Fermi energy: 8.316473; 8.000000 electrons + Band energy: 10.876455; BLOECHL correction: -0.343292 + DOS: cpu time 0.0216: real time 0.0216 + -------------------------------------------- + LOOP: cpu time 2.1291: real time 1.7998 + + eigenvalue-minimisations : 672 + total energy-change (2. order) :-0.2819654E+02 (-0.2632611E+02) + number of electron 8.0000000 magnetization + augmentation part 8.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3.36414726 + Ewald energy TEWEN = -228.56352493 + -Hartree energ DENC = -11.00108242 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -18.60186697 + PAW double counting = 176.24759923 -141.06103558 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = 10.87645457 + atomic energy EATOM = 206.13149246 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -2.60781638 eV + + energy without entropy = -2.60781638 energy(sigma->0) = -2.60781638 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 1( 3) --------------------------------------- + + + EDDIAG: cpu time 0.2584: real time 0.2587 + RMM-DIIS: cpu time 1.9733: real time 1.6454 + ORTHCH: cpu time 0.0190: real time 0.0191 + BZINTS: Fermi energy: 6.836232; 8.000000 electrons + Band energy: 4.843256; BLOECHL correction: -0.077178 + DOS: cpu time 0.0194: real time 0.0194 + -------------------------------------------- + LOOP: cpu time 2.2962: real time 1.9713 + + eigenvalue-minimisations : 672 + total energy-change (2. order) :-0.6033198E+01 (-0.5107677E+01) + number of electron 8.0000000 magnetization + augmentation part 8.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3.36414726 + Ewald energy TEWEN = -228.56352493 + -Hartree energ DENC = -11.00108242 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -18.60186697 + PAW double counting = 176.24759923 -141.06103558 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = 4.84325645 + atomic energy EATOM = 206.13149246 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -8.64101450 eV + + energy without entropy = -8.64101450 energy(sigma->0) = -8.64101450 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 1( 4) --------------------------------------- + + + EDDIAG: cpu time 0.2455: real time 0.2457 + RMM-DIIS: cpu time 1.6758: real time 1.3460 + ORTHCH: cpu time 0.0252: real time 0.0252 + BZINTS: Fermi energy: 6.404954; 8.000000 electrons + Band energy: 3.043334; BLOECHL correction: -0.003510 + DOS: cpu time 0.0192: real time 0.0192 + -------------------------------------------- + LOOP: cpu time 1.9914: real time 1.6656 + + eigenvalue-minimisations : 672 + total energy-change (2. order) :-0.1799922E+01 (-0.1195245E+01) + number of electron 8.0000000 magnetization + augmentation part 8.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3.36414726 + Ewald energy TEWEN = -228.56352493 + -Hartree energ DENC = -11.00108242 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -18.60186697 + PAW double counting = 176.24759923 -141.06103558 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = 3.04333436 + atomic energy EATOM = 206.13149246 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -10.44093659 eV + + energy without entropy = -10.44093659 energy(sigma->0) = -10.44093659 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 1( 5) --------------------------------------- + + + EDDIAG: cpu time 0.2619: real time 0.2621 + RMM-DIIS: cpu time 1.7126: real time 1.3876 + ORTHCH: cpu time 0.0186: real time 0.0186 + BZINTS: Fermi energy: 5.913733; 8.000000 electrons + Band energy: 2.606537; BLOECHL correction: 0.000000 + DOS: cpu time 0.0070: real time 0.0070 + -------------------------------------------- + LOOP: cpu time 2.0236: real time 1.7023 + + eigenvalue-minimisations : 672 + total energy-change (2. order) :-0.4367972E+00 (-0.3244022E+00) + number of electron 8.0000000 magnetization + augmentation part 8.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3.36414726 + Ewald energy TEWEN = -228.56352493 + -Hartree energ DENC = -11.00108242 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -18.60186697 + PAW double counting = 176.24759923 -141.06103558 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = 2.60653717 + atomic energy EATOM = 206.13149246 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -10.87773378 eV + + energy without entropy = -10.87773378 energy(sigma->0) = -10.87773378 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 1( 6) --------------------------------------- + + + EDDIAG: cpu time 0.2429: real time 0.2431 + RMM-DIIS: cpu time 1.9593: real time 1.6267 + ORTHCH: cpu time 0.0191: real time 0.0191 + BZINTS: Fermi energy: 5.663087; 8.000000 electrons + Band energy: 2.498985; BLOECHL correction: 0.000000 + DOS: cpu time 0.0064: real time 0.0064 + -------------------------------------------- + LOOP: cpu time 2.2392: real time 1.9100 + + eigenvalue-minimisations : 672 + total energy-change (2. order) :-0.1075526E+00 (-0.8784842E-01) + number of electron 8.0000000 magnetization + augmentation part 8.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3.36414726 + Ewald energy TEWEN = -228.56352493 + -Hartree energ DENC = -11.00108242 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -18.60186697 + PAW double counting = 176.24759923 -141.06103558 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = 2.49898456 + atomic energy EATOM = 206.13149246 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -10.98528639 eV + + energy without entropy = -10.98528639 energy(sigma->0) = -10.98528639 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 1( 7) --------------------------------------- + + + EDDIAG: cpu time 0.2729: real time 0.2731 + RMM-DIIS: cpu time 4.0682: real time 3.5530 + ORTHCH: cpu time 0.0224: real time 0.0224 + BZINTS: Fermi energy: 5.313616; 8.000000 electrons + Band energy: 2.463189; BLOECHL correction: 0.000000 + DOS: cpu time 0.0052: real time 0.0053 + -------------------------------------------- + LOOP: cpu time 4.3836: real time 3.8718 + + eigenvalue-minimisations : 1352 + total energy-change (2. order) :-0.3579572E-01 (-0.3187035E-01) + number of electron 8.0000000 magnetization + augmentation part 8.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3.36414726 + Ewald energy TEWEN = -228.56352493 + -Hartree energ DENC = -11.00108242 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -18.60186697 + PAW double counting = 176.24759923 -141.06103558 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = 2.46318884 + atomic energy EATOM = 206.13149246 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -11.02108211 eV + + energy without entropy = -11.02108211 energy(sigma->0) = -11.02108211 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 1( 8) --------------------------------------- + + + EDDIAG: cpu time 0.2659: real time 0.2662 + RMM-DIIS: cpu time 3.4431: real time 2.9750 + ORTHCH: cpu time 0.0257: real time 0.0257 + BZINTS: Fermi energy: 5.339058; 8.000000 electrons + Band energy: 2.458915; BLOECHL correction: 0.000000 + DOS: cpu time 0.0053: real time 0.0053 + -------------------------------------------- + LOOP: cpu time 3.7460: real time 3.2818 + + eigenvalue-minimisations : 1399 + total energy-change (2. order) :-0.4273772E-02 (-0.3592728E-02) + number of electron 8.0000000 magnetization + augmentation part 8.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3.36414726 + Ewald energy TEWEN = -228.56352493 + -Hartree energ DENC = -11.00108242 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -18.60186697 + PAW double counting = 176.24759923 -141.06103558 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = 2.45891507 + atomic energy EATOM = 206.13149246 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -11.02535588 eV + + energy without entropy = -11.02535588 energy(sigma->0) = -11.02535588 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 1( 9) --------------------------------------- + + + EDDIAG: cpu time 0.3076: real time 0.3080 + RMM-DIIS: cpu time 3.6912: real time 3.2628 + ORTHCH: cpu time 0.0248: real time 0.0248 + BZINTS: Fermi energy: 5.344320; 8.000000 electrons + Band energy: 2.458644; BLOECHL correction: 0.000000 + DOS: cpu time 0.0052: real time 0.0052 + CHARGE: cpu time 0.1661: real time 0.0976 + MIXING: cpu time 0.0121: real time 0.0061 + -------------------------------------------- + LOOP: cpu time 4.2153: real time 3.7162 + + eigenvalue-minimisations : 1307 + total energy-change (2. order) :-0.2706373E-03 (-0.1967924E-03) + number of electron 8.0000001 magnetization + augmentation part -0.4708907 magnetization + + Broyden mixing: + rms(total) = 0.48717E+00 rms(broyden)= 0.48717E+00 + rms(prec ) = 0.95333E+00 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3.36414726 + Ewald energy TEWEN = -228.56352493 + -Hartree energ DENC = -11.00108242 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -18.60186697 + PAW double counting = 176.24759923 -141.06103558 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = 2.45864443 + atomic energy EATOM = 206.13149246 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -11.02562652 eV + + energy without entropy = -11.02562652 energy(sigma->0) = -11.02562652 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 1( 10) --------------------------------------- + + + POTLOK: cpu time 0.0827: real time 0.0415 + SETDIJ: cpu time 0.0095: real time 0.0048 + EDDIAG: cpu time 0.4094: real time 0.2908 + RMM-DIIS: cpu time 3.1114: real time 2.6754 + ORTHCH: cpu time 0.0157: real time 0.0157 + BZINTS: Fermi energy: 5.507125; 8.000000 electrons + Band energy: 3.954491; BLOECHL correction: 0.000000 + DOS: cpu time 0.0047: real time 0.0047 + CHARGE: cpu time 0.1434: real time 0.0874 + MIXING: cpu time 0.0153: real time 0.0077 + -------------------------------------------- + LOOP: cpu time 3.7958: real time 3.1313 + + eigenvalue-minimisations : 1344 + total energy-change (2. order) : 0.1246796E+00 (-0.5300348E-02) + number of electron 8.0000001 magnetization + augmentation part -0.4649973 magnetization + + Broyden mixing: + rms(total) = 0.29853E+00 rms(broyden)= 0.29853E+00 + rms(prec ) = 0.56758E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.5725 + 2.5725 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3.36414726 + Ewald energy TEWEN = -228.56352493 + -Hartree energ DENC = -12.49835045 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -18.36499428 + PAW double counting = 379.15322247 -344.07743017 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = 3.95449069 + atomic energy EATOM = 206.13149246 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -10.90094694 eV + + energy without entropy = -10.90094694 energy(sigma->0) = -10.90094694 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 1( 11) --------------------------------------- + + + POTLOK: cpu time 0.1484: real time 0.0745 + SETDIJ: cpu time 0.0159: real time 0.0080 + EDDIAG: cpu time 0.3384: real time 0.2566 + RMM-DIIS: cpu time 2.6157: real time 2.2081 + ORTHCH: cpu time 0.0209: real time 0.0209 + BZINTS: Fermi energy: 5.846154; 8.000000 electrons + Band energy: 6.216495; BLOECHL correction: 0.000000 + DOS: cpu time 0.0047: real time 0.0047 + CHARGE: cpu time 0.1299: real time 0.0772 + MIXING: cpu time 0.0269: real time 0.0135 + -------------------------------------------- + LOOP: cpu time 3.3054: real time 2.6676 + + eigenvalue-minimisations : 1344 + total energy-change (2. order) : 0.5667326E-01 (-0.1114334E-01) + number of electron 8.0000001 magnetization + augmentation part -0.4577839 magnetization + + Broyden mixing: + rms(total) = 0.18654E-01 rms(broyden)= 0.18654E-01 + rms(prec ) = 0.41411E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.1057 + 1.8659 2.3455 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3.36414726 + Ewald energy TEWEN = -228.56352493 + -Hartree energ DENC = -14.95635314 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -17.96805267 + PAW double counting = 866.89717744 -831.96565525 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = 6.21649515 + atomic energy EATOM = 206.13149246 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -10.84427368 eV + + energy without entropy = -10.84427368 energy(sigma->0) = -10.84427368 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 1( 12) --------------------------------------- + + + POTLOK: cpu time 0.1143: real time 0.0574 + SETDIJ: cpu time 0.0177: real time 0.0089 + EDDIAG: cpu time 0.3587: real time 0.2703 + RMM-DIIS: cpu time 4.0850: real time 3.6914 + ORTHCH: cpu time 0.0200: real time 0.0200 + BZINTS: Fermi energy: 5.893938; 8.000000 electrons + Band energy: 6.109127; BLOECHL correction: 0.000000 + DOS: cpu time 0.0052: real time 0.0052 + CHARGE: cpu time 0.1242: real time 0.0873 + MIXING: cpu time 0.0167: real time 0.0084 + -------------------------------------------- + LOOP: cpu time 4.7482: real time 4.1542 + + eigenvalue-minimisations : 1344 + total energy-change (2. order) :-0.9405664E-03 (-0.1859607E-03) + number of electron 8.0000001 magnetization + augmentation part -0.4587458 magnetization + + Broyden mixing: + rms(total) = 0.76271E-02 rms(broyden)= 0.76271E-02 + rms(prec ) = 0.12715E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.3642 + 3.0471 2.0228 2.0228 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3.36414726 + Ewald energy TEWEN = -228.56352493 + -Hartree energ DENC = -14.87717512 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -17.96891300 + PAW double counting = 876.65225152 -841.69261957 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = 6.10912713 + atomic energy EATOM = 206.13149246 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -10.84521424 eV + + energy without entropy = -10.84521424 energy(sigma->0) = -10.84521424 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 1( 13) --------------------------------------- + + + POTLOK: cpu time 0.1178: real time 0.0625 + SETDIJ: cpu time 0.0162: real time 0.0081 + EDDIAG: cpu time 0.3271: real time 0.2412 + RMM-DIIS: cpu time 3.2352: real time 2.8148 + ORTHCH: cpu time 0.0190: real time 0.0190 + BZINTS: Fermi energy: 5.897601; 8.000000 electrons + Band energy: 6.128242; BLOECHL correction: 0.000000 + DOS: cpu time 0.0053: real time 0.0053 + CHARGE: cpu time 0.2613: real time 0.1432 + MIXING: cpu time 0.0052: real time 0.0026 + -------------------------------------------- + LOOP: cpu time 3.9931: real time 3.3016 + + eigenvalue-minimisations : 1346 + total energy-change (2. order) :-0.1835250E-03 (-0.2381330E-04) + number of electron 8.0000001 magnetization + augmentation part -0.4589228 magnetization + + Broyden mixing: + rms(total) = 0.56435E-02 rms(broyden)= 0.56435E-02 + rms(prec ) = 0.63912E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.1508 + 2.8940 2.3945 2.3945 0.9202 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3.36414726 + Ewald energy TEWEN = -228.56352493 + -Hartree energ DENC = -14.90609067 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -17.96229207 + PAW double counting = 878.25032228 -843.28769442 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = 6.12824232 + atomic energy EATOM = 206.13149246 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -10.84539777 eV + + energy without entropy = -10.84539777 energy(sigma->0) = -10.84539777 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 1( 14) --------------------------------------- + + + POTLOK: cpu time 0.0494: real time 0.0247 + SETDIJ: cpu time 0.0085: real time 0.0042 + EDDIAG: cpu time 0.4201: real time 0.2888 + RMM-DIIS: cpu time 4.1601: real time 3.6316 + ORTHCH: cpu time 0.0206: real time 0.0206 + BZINTS: Fermi energy: 5.916340; 8.000000 electrons + Band energy: 6.140778; BLOECHL correction: 0.000000 + DOS: cpu time 0.0052: real time 0.0053 + CHARGE: cpu time 0.1379: real time 0.0844 + MIXING: cpu time 0.0554: real time 0.0277 + -------------------------------------------- + LOOP: cpu time 4.8618: real time 4.0913 + + eigenvalue-minimisations : 1345 + total energy-change (2. order) :-0.2623905E-04 (-0.4319771E-05) + number of electron 8.0000001 magnetization + augmentation part -0.4589188 magnetization + + Broyden mixing: + rms(total) = 0.39286E-03 rms(broyden)= 0.39285E-03 + rms(prec ) = 0.89791E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.9829 + 3.0535 2.5598 2.2031 0.9691 1.1292 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3.36414726 + Ewald energy TEWEN = -228.56352493 + -Hartree energ DENC = -14.91895986 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -17.96111017 + PAW double counting = 868.42001405 -833.45826123 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = 6.14077840 + atomic energy EATOM = 206.13149246 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -10.84542401 eV + + energy without entropy = -10.84542401 energy(sigma->0) = -10.84542401 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 1( 15) --------------------------------------- + + + POTLOK: cpu time 0.0887: real time 0.0444 + SETDIJ: cpu time 0.0195: real time 0.0098 + EDDIAG: cpu time 0.3461: real time 0.2614 + RMM-DIIS: cpu time 3.6682: real time 3.0138 + ORTHCH: cpu time 0.0217: real time 0.0217 + BZINTS: Fermi energy: 5.831891; 8.000000 electrons + Band energy: 6.136864; BLOECHL correction: 0.000000 + DOS: cpu time 0.0047: real time 0.0047 + -------------------------------------------- + LOOP: cpu time 4.1552: real time 3.3615 + + eigenvalue-minimisations : 1172 + total energy-change (2. order) : 0.2648839E-06 (-0.3159187E-06) + number of electron 8.0000001 magnetization + augmentation part -0.4589188 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3.36414726 + Ewald energy TEWEN = -228.56352493 + -Hartree energ DENC = -14.91529075 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -17.96160557 + PAW double counting = 867.93484614 -832.97235242 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = 6.13686407 + atomic energy EATOM = 206.13149246 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -10.84542374 eV + + energy without entropy = -10.84542374 energy(sigma->0) = -10.84542374 + + +-------------------------------------------------------------------------------------------------------- + + + + + average (electrostatic) potential at core + the test charge radii are 0.9892 + (the norm of the test charge is 1.0000) + 1 -83.2447 2 -83.2447 + + + + E-fermi : 5.8319 XC(G=0): -9.4110 alpha+bet :-11.9845 + + + k-point 1 : 0.0000 0.0000 0.0000 + band No. band energies occupation + 1 -6.1309 2.00000 + 2 5.8294 2.00000 + 3 5.8294 2.00000 + 4 5.8294 2.00000 + 5 8.3958 0.00000 + 6 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+ + d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00] d Energy = 0.2748908E-04-0.275E-04 + d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00] d Ewald = 0.1103269E+00-0.110E+00 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 0.0155: real time 0.0155 + + +-------------------------------------------------------------------------------------------------------- + + + + +-------------------------------------------------------------------------------------------------------- + + + + reached required accuracy - stopping structural energy minimisation + LOOP+: cpu time 23.8252: real time 20.4535 + 4ORBIT: cpu time 0.0000: real time 0.0000 + BZINTS: Fermi energy: 5.635919; 8.000000 electrons + Band energy: 4.927987; BLOECHL correction: 0.000000 + + total amount of memory used by VASP on root node 32384. kBytes +======================================================================== + + base : 30000. kBytes + nonlr-proj: 432. kBytes + fftplans : 584. kBytes + grid : 839. kBytes + one-center: 3. kBytes + wavefun : 526. kBytes + + + + General timing and accounting informations for this job: + ======================================================== + + Total CPU time used (sec): 139.239 + User time (sec): 136.672 + System time (sec): 2.567 + Elapsed time (sec): 127.490 + + Maximum memory used (kb): 62204. + Average memory used (kb): 0. + + Minor page faults: 62278 + Major page faults: 14 + Voluntary context switches: 1589 diff --git a/xyttyxy/tests/si_primitive/PCDAT b/xyttyxy/tests/si_primitive/PCDAT new file mode 100644 index 00000000..c841acee --- /dev/null +++ b/xyttyxy/tests/si_primitive/PCDAT @@ -0,0 +1,11 @@ + 1 2 1 0 0.2001288E+02 0.1000000E-03 + CAR + unknown system + 0 0 0 + 1 1 + 256 256 256 + 256 + 0.1000000E-09 + 0.6250000E-11 + 1 + 0.1500000E-15 0.3839590E-09 0.3839590E-09 0.3839590E-09 diff --git a/xyttyxy/tests/si_primitive/POSCAR b/xyttyxy/tests/si_primitive/POSCAR new file mode 100644 index 00000000..86bf881f --- /dev/null +++ b/xyttyxy/tests/si_primitive/POSCAR @@ -0,0 +1,10 @@ +Si + 1.0000000000000000 + 0.0000000000000000 2.7149999999999999 2.7149999999999999 + 2.7149999999999999 0.0000000000000000 2.7149999999999999 + 2.7149999999999999 2.7149999999999999 0.0000000000000000 + Si + 2 +Cartesian + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 1.3574999999999999 1.3574999999999999 1.3574999999999999 diff --git a/xyttyxy/tests/si_primitive/POTCAR b/xyttyxy/tests/si_primitive/POTCAR new file mode 100644 index 00000000..e69e8a30 --- /dev/null +++ b/xyttyxy/tests/si_primitive/POTCAR @@ -0,0 +1,2208 @@ + PAW_PBE Si 05Jan2001 + 4.00000000000000 + parameters from PSCTR are: + VRHFIN =Si: s2p2 + LEXCH = PE + EATOM = 103.0669 eV, 7.5752 Ry + + TITEL = PAW_PBE Si 05Jan2001 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 1.500 partial core radius + POMASS = 28.085; ZVAL = 4.000 mass and valenz + RCORE = 1.900 outmost cutoff radius + RWIGS = 2.480; RWIGS = 1.312 wigner-seitz radius (au A) + ENMAX = 245.345; ENMIN = 184.009 eV + ICORE = 2 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 322.069 + DEXC = 0.000 + RMAX = 1.950 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 1.993 radius for radial grids + RDEPT = 1.837 core radius for aug-charge + + Atomic configuration + 6 entries + n l j E occ. + 1 0 0.50 -1785.8828 2.0000 + 2 0 0.50 -139.4969 2.0000 + 2 1 1.50 -95.5546 6.0000 + 3 0 0.50 -10.8127 2.0000 + 3 1 0.50 -4.0811 2.0000 + 3 2 1.50 -4.0817 0.0000 + Description + l E TYP RCUT TYP RCUT + 0 -10.8127223 23 1.900 + 0 -7.6451159 23 1.900 + 1 -4.0811372 23 1.900 + 1 2.4879257 23 1.900 + 2 -4.0817478 7 1.900 + Error from kinetic energy argument (eV) + NDATA = 100 + STEP = 20.000 1.050 + 10.1 9.04 8.56 7.65 7.23 6.44 5.73 5.40 + 4.79 4.25 4.00 3.54 3.13 2.77 2.45 2.16 + 1.91 1.69 1.50 1.24 1.10 0.975 0.812 0.718 + 0.636 0.529 0.440 0.388 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a/xyttyxy/tests/si_primitive/XDATCAR b/xyttyxy/tests/si_primitive/XDATCAR new file mode 100644 index 00000000..001955cb --- /dev/null +++ b/xyttyxy/tests/si_primitive/XDATCAR @@ -0,0 +1,40 @@ +unknown system + 1 + 0.000000 2.724746 2.724746 + 2.724746 0.000000 2.724746 + 2.724746 2.724746 -0.000000 + Si + 2 +Direct configuration= 1 + 0.00000000 0.00000000 0.00000000 + 0.25000000 0.25000000 0.25000000 +unknown system + 1 + 0.000000 2.735545 2.735545 + 2.735545 0.000000 2.735545 + 2.735545 2.735545 -0.000000 + Si + 2 +Direct configuration= 2 + 0.00000000 0.00000000 0.00000000 + 0.25000000 0.25000000 0.25000000 +unknown system + 1 + 0.000000 2.734215 2.734215 + 2.734215 0.000000 2.734215 + 2.734215 2.734215 -0.000000 + Si + 2 +Direct configuration= 3 + 0.00000000 0.00000000 0.00000000 + 0.25000000 0.25000000 0.25000000 +unknown system + 1 + 0.000000 2.734215 2.734215 + 2.734215 0.000000 2.734215 + 2.734215 2.734215 -0.000000 + Si + 2 +Direct configuration= 4 + 0.00000000 0.00000000 0.00000000 + 0.25000000 0.25000000 0.25000000 diff --git a/xyttyxy/tests/si_primitive/ase-sort.dat b/xyttyxy/tests/si_primitive/ase-sort.dat new file mode 100644 index 00000000..e020f40f --- /dev/null +++ b/xyttyxy/tests/si_primitive/ase-sort.dat @@ -0,0 +1,2 @@ + 0 0 + 1 1 diff --git a/xyttyxy/tests/si_primitive/geo-opt.py b/xyttyxy/tests/si_primitive/geo-opt.py new file mode 100644 index 00000000..518f2413 --- /dev/null +++ b/xyttyxy/tests/si_primitive/geo-opt.py @@ -0,0 +1,40 @@ +import ase +from ase.io import read,write,Trajectory +from ase.calculators.vasp import Vasp +from ase import Atoms +from ase.build import bulk, add_adsorbate +from ase.constraints import FixAtoms +from ase.visualize import view + +s = bulk('Si') +# c = FixAtoms(indices = [atom.index for atom in s if atom.position[2] < 14]) # Fixing the layers for which the z coordinate is lesser than 14 (**More the z, upper is the layer) +write('POSCAR',s) +atoms = read('POSCAR', index = -1) +atoms.pbc = True +calc=Vasp( +gga='PE', # Change this according to the functional used +lreal='Auto', +lplane = True, +lwave = False, +lcharg = False, +npar = 4, # Change this according to the number of cores used +isym = 2, +prec='Accurate', +encut = 400, # Change this according to the system +ediff = 1e-6, # Change this according to the speed of simulation required +nelm = 500, +nelmin = 6, +nelmdl = -9, +algo = 'Very_Fast', +ismear = -5, # Tetrahedron method +# sigma = 0.05, # For metals, it's 0.2 and for others, it's 0.05 # Sigma doesn't make sense for tetrahedron method. +ibrion = 2, # Conjugate gradient method +ediffg = -0.01, # Change this according to the speed of simulation required +nsw = 500, +potim = 0.15, +isif = 3, +kpts=[13,13,13], # Change this according to the system +gamma=True, +) +atoms.set_calculator(calc) +atoms.get_potential_energy() \ No newline at end of file diff --git a/xyttyxy/tests/si_primitive/job.sh b/xyttyxy/tests/si_primitive/job.sh new file mode 100644 index 00000000..a8fc4c28 --- /dev/null +++ b/xyttyxy/tests/si_primitive/job.sh @@ -0,0 +1,18 @@ +#!/bin/bash -f +#$ -cwd +#$ -o $JOB_ID.log +#$ -e $JOB_ID.err +#$ -pe dc* 16 +#$ -l h_data=4G,h_rt=24:00:00 + +source /u/local/Modules/default/init/modules.sh # Source +module add intel/17.0.7 + +source ~/.bashrc + +export VASP_PP_PATH=$HOME/Potentials_5.4.1/POT_GGA_PAW_PBE/ +export OMP_NUM_THREAD=1 +export I_MPI_COMPATIBILITY=4 +export VASP_COMMAND='mpirun -np ${NSLOTS} /u/project/sautet/shared/VASP.5.4.1/vasp.5.4.1/bin/vasp_std' +python geo-opt.py +echo "run complete on `hostname`: `date` `pwd`" >> ~/job.log diff --git a/xyttyxy/tests/si_primitive/si_primitive.incar b/xyttyxy/tests/si_primitive/si_primitive.incar new file mode 100644 index 00000000..3eeaa715 --- /dev/null +++ b/xyttyxy/tests/si_primitive/si_primitive.incar @@ -0,0 +1,21 @@ +INCAR created by Atomic Simulation Environment + ENCUT = 400.000000 + POTIM = 0.150000 + EDIFF = 1.00e-06 + EDIFFG = -1.00e-02 + ALGO = Very_Fast + GGA = PE + PREC = Accurate + IBRION = 2 + ISIF = 3 + ISMEAR = -5 + ISYM = 2 + NELM = 500 + NELMDL = -9 + NELMIN = 6 + NPAR = 4 + NSW = 500 + LCHARG = .FALSE. + LPLANE = .TRUE. + LWAVE = .FALSE. + LREAL = Auto diff --git a/xyttyxy/tests/si_primitive/si_primitive.poscar b/xyttyxy/tests/si_primitive/si_primitive.poscar new file mode 100644 index 00000000..86bf881f --- /dev/null +++ b/xyttyxy/tests/si_primitive/si_primitive.poscar @@ -0,0 +1,10 @@ +Si + 1.0000000000000000 + 0.0000000000000000 2.7149999999999999 2.7149999999999999 + 2.7149999999999999 0.0000000000000000 2.7149999999999999 + 2.7149999999999999 2.7149999999999999 0.0000000000000000 + Si + 2 +Cartesian + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 1.3574999999999999 1.3574999999999999 1.3574999999999999 diff --git a/xyttyxy/tests/si_primitive/vasp.out b/xyttyxy/tests/si_primitive/vasp.out new file mode 100644 index 00000000..71ffe40a --- /dev/null +++ b/xyttyxy/tests/si_primitive/vasp.out @@ -0,0 +1,83 @@ + running on 16 total cores + distrk: each k-point on 16 cores, 1 groups + distr: one band on 4 cores, 4 groups + using from now: INCAR + vasp.5.4.1 05Feb16 (build Dec 14 2021 15:22:51) complex + + POSCAR found type information on POSCAR Si + POSCAR found : 1 types and 2 ions + scaLAPACK will be used + + ----------------------------------------------------------------------------- +| | +| ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): | +| | +| You have a (more or less) 'small supercell' and for smaller cells | +| it is recommended to use the reciprocal-space projection scheme! | +| The real space optimization is not efficient for small cells and it | +| is also less accurate ... | +| Therefore set LREAL=.FALSE. in the INCAR file | +| | + ----------------------------------------------------------------------------- + + LDA part: xc-table for Pade appr. of Perdew + POSCAR, INCAR and KPOINTS ok, starting setup + FFT: planning ... + WAVECAR not read + entering main loop + N E dE d eps ncg rms rms(c) +RMM: 1 0.255887193359E+02 0.25589E+02 -0.15594E+03 672 0.500E+02 +RMM: 2 -0.260781637819E+01 -0.28197E+02 -0.26326E+02 672 0.109E+02 +RMM: 3 -0.864101450005E+01 -0.60332E+01 -0.51077E+01 672 0.386E+01 +RMM: 4 -0.104409365892E+02 -0.17999E+01 -0.11952E+01 672 0.212E+01 +RMM: 5 -0.108777337790E+02 -0.43680E+00 -0.32440E+00 672 0.103E+01 +RMM: 6 -0.109852863907E+02 -0.10755E+00 -0.87848E-01 672 0.552E+00 +RMM: 7 -0.110210821091E+02 -0.35796E-01 -0.31870E-01 1352 0.283E+00 +RMM: 8 -0.110253558812E+02 -0.42738E-02 -0.35927E-02 1399 0.841E-01 +RMM: 9 -0.110256265185E+02 -0.27064E-03 -0.19679E-03 1307 0.189E-01 0.487E+00 +RMM: 10 -0.109009469357E+02 0.12468E+00 -0.53003E-02 1344 0.138E+00 0.299E+00 +RMM: 11 -0.108442736784E+02 0.56673E-01 -0.11143E-01 1344 0.210E+00 0.187E-01 +RMM: 12 -0.108452142449E+02 -0.94057E-03 -0.18596E-03 1344 0.320E-01 0.763E-02 +RMM: 13 -0.108453977699E+02 -0.18353E-03 -0.23813E-04 1346 0.120E-01 0.564E-02 +RMM: 14 -0.108454240089E+02 -0.26239E-04 -0.43198E-05 1345 0.515E-02 0.393E-03 +RMM: 15 -0.108454237441E+02 0.26488E-06 -0.31592E-06 1172 0.137E-02 + 1 F= -.10845424E+02 E0= -.10845424E+02 d E =-.108454E+02 + curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00 + trial: gam= 0.00000 g(F)= 0.143E-49 g(S)= 0.534E-02 ort = 0.000E+00 (trialstep = 0.100E+01) + search vector abs. value= 0.534E-02 + bond charge predicted + N E dE d eps ncg rms rms(c) +RMM: 1 -0.108499797730E+02 -0.45558E-02 -0.18002E-02 1344 0.853E-01 0.140E-01 +RMM: 2 -0.108495719587E+02 0.40781E-03 -0.14230E-04 1344 0.955E-02 0.948E-02 +RMM: 3 -0.108493405903E+02 0.23137E-03 -0.37342E-04 1344 0.112E-01 0.318E-02 +RMM: 4 -0.108493391098E+02 0.14805E-05 -0.36817E-06 1247 0.176E-02 0.246E-02 +RMM: 5 -0.108493363796E+02 0.27302E-05 -0.19791E-06 1074 0.105E-02 0.112E-02 +RMM: 6 -0.108493368528E+02 -0.47322E-06 -0.13941E-07 823 0.322E-03 + 2 F= -.10849337E+02 E0= -.10849337E+02 d E =-.391311E-02 + trial-energy change: -0.003913 1 .order -0.003951 -0.005342 -0.002559 + step: 2.1081(harm= 1.9198) dis= 0.00000 next Energy= -10.850704 (dE=-0.528E-02) + bond charge predicted + N E dE d eps ncg rms rms(c) +RMM: 1 -0.108513239191E+02 -0.19875E-02 -0.22164E-02 1344 0.944E-01 0.153E-01 +RMM: 2 -0.108508256859E+02 0.49823E-03 -0.17341E-04 1344 0.105E-01 0.103E-01 +RMM: 3 -0.108505426972E+02 0.28299E-03 -0.46269E-04 1344 0.125E-01 0.354E-02 +RMM: 4 -0.108505409157E+02 0.17815E-05 -0.46071E-06 1303 0.195E-02 0.277E-02 +RMM: 5 -0.108505379632E+02 0.29525E-05 -0.27637E-06 1126 0.119E-02 0.129E-02 +RMM: 6 -0.108505384593E+02 -0.49611E-06 -0.14630E-07 808 0.323E-03 + 3 F= -.10850538E+02 E0= -.10850538E+02 d E =-.511472E-02 + curvature: -0.92 expect dE=-0.222E-04 dE for cont linesearch -0.222E-04 + ZBRENT: interpolating + opt : 1.9717 next Energy= -10.850563 (dE=-0.514E-02) + bond charge predicted + N E dE d eps ncg rms rms(c) +RMM: 1 -0.108505758877E+02 -0.37924E-04 -0.34063E-04 1344 0.117E-01 0.195E-02 +RMM: 2 -0.108505688547E+02 0.70330E-05 -0.24820E-06 1090 0.130E-02 0.130E-02 +RMM: 3 -0.108505656263E+02 0.32284E-05 -0.65530E-06 1344 0.150E-02 0.403E-03 +RMM: 4 -0.108505656745E+02 -0.48214E-07 -0.63309E-08 730 0.245E-03 0.302E-03 +RMM: 5 -0.108505660133E+02 -0.33877E-06 -0.13107E-09 388 0.156E-03 0.118E-03 +RMM: 6 -0.108505659484E+02 0.64864E-07 0.00000E+00 207 0.139E-03 + 4 F= -.10850566E+02 E0= -.10850566E+02 d E =-.514220E-02 + curvature: -1.01 expect dE=-0.351E-07 dE for cont linesearch -0.351E-07 + trial: gam= 0.00000 g(F)= 0.308E-49 g(S)= 0.347E-07 ort =-0.136E-04 (trialstep = 0.119E+01) + search vector abs. value= 0.348E-07 + reached required accuracy - stopping structural energy minimisation diff --git a/xyttyxy/tests/si_primitive/vasprun.xml b/xyttyxy/tests/si_primitive/vasprun.xml new file mode 100644 index 00000000..ef40e968 --- /dev/null +++ b/xyttyxy/tests/si_primitive/vasprun.xml @@ -0,0 +1,2649 @@ + + + + vasp + 5.4.1 + 05Feb16 (build Dec 14 2021 15:22:51) complex parallel + IFC91_ompi + 2023 01 09 + 10:46:11 + + + accurate + Very_Fast + 500 + -9 + 6 + 2 + 0.00000100 + -0.01000000 + 500 + 3 + 2 + 400.00000000 + 0.15000000 + Auto + T + -5 + F + F + -1 0 0 0 + 500 + PE + + + + 13 13 13 + 0.00000000 0.00000000 0.00000000 + 0.07692308 0.00000000 0.00000000 + 0.00000000 0.07692308 0.00000000 + 0.00000000 0.00000000 0.07692308 + 0.00000000 0.00000000 0.00000000 + + + 0.00000000 0.00000000 0.00000000 + 0.07692308 0.00000000 0.00000000 + 0.15384615 0.00000000 0.00000000 + 0.23076923 0.00000000 0.00000000 + 0.30769231 0.00000000 0.00000000 + 0.38461538 0.00000000 0.00000000 + 0.46153846 0.00000000 0.00000000 + 0.07692308 0.07692308 0.00000000 + 0.15384615 0.07692308 0.00000000 + 0.23076923 0.07692308 0.00000000 + 0.30769231 0.07692308 0.00000000 + 0.38461538 0.07692308 0.00000000 + 0.46153846 0.07692308 0.00000000 + -0.46153846 0.07692308 0.00000000 + -0.38461538 0.07692308 0.00000000 + -0.30769231 0.07692308 0.00000000 + -0.23076923 0.07692308 0.00000000 + -0.15384615 0.07692308 0.00000000 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mode 100644 index 00000000..3247343b --- /dev/null +++ b/xyttyxy/usage.md @@ -0,0 +1,10 @@ +# K-point convergence tracker (Materials) - Usage + +Usage examples are provided in `tests/hoffman2_integration_test.sh`. More options can be found by `driver.py --help`. + +# Tests + +To run the test suite, point `$REWOTE_TEST_DATA` to `tests/` folder, cd to this directory, and do `pytest .` + + + From d22f3e5743d013533fbe7f98cf73718e52d73720 Mon Sep 17 00:00:00 2001 From: Yantao Xia Date: Tue, 28 Mar 2023 21:22:57 -0700 Subject: [PATCH 15/15] minor formatting and uml changes --- xyttyxy/classes.plantuml | 2 +- xyttyxy/classes.png | Bin 81716 -> 117931 bytes xyttyxy/usage.md | 2 -- 3 files changed, 1 insertion(+), 3 deletions(-) diff --git a/xyttyxy/classes.plantuml b/xyttyxy/classes.plantuml index a2f8b691..6273801c 100644 --- a/xyttyxy/classes.plantuml +++ b/xyttyxy/classes.plantuml @@ -1,5 +1,5 @@ @startuml classes -skinparam dpi 300 +skinparam dpi 100 set namespaceSeparator none class "Calculation" as xyttyxy.calculation.Calculation { atoms diff --git a/xyttyxy/classes.png b/xyttyxy/classes.png index eb49c71244dedac0a66f614123a00353199347e2..a2a5989653447327577836ac94a8027bde31a561 100644 GIT binary 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More option To run the test suite, point `$REWOTE_TEST_DATA` to `tests/` folder, cd to this directory, and do `pytest .` - -