diff --git a/xyttyxy/.gitignore b/xyttyxy/.gitignore new file mode 100644 index 00000000..fd8e23e7 --- /dev/null +++ b/xyttyxy/.gitignore @@ -0,0 +1,2 @@ +data/ +__pycache__/ \ No newline at end of file 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/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..46917cec --- /dev/null +++ b/xyttyxy/calculation.py @@ -0,0 +1,132 @@ +from abc import ABC, abstractmethod +from utils import graceful_exit, ConvergenceProperty, messages +from copy import deepcopy as dcopy +import os +import logging + + +class Calculation(ABC): + @abstractmethod + def __init__(self, name, convergence_property, atoms, path, **kwargs): + self.convergence_property = convergence_property + self.atoms = atoms.copy() + self.path = path + self.name = name + + if "logger" in kwargs.keys(): + self.logger = kwargs["logger"] + else: + self.logger = logging.getLogger("Calculation") # level defaults to warning + + @property + def raw_value(self): + if self.convergence_property == ConvergenceProperty.etotal: + return self.etotal + elif self.convergence_property == ConvergenceProperty.force: + raise NotImplementedError + + @property + @abstractmethod + def etotal(self): + pass + + @property + @abstractmethod + def kpoints(self): + pass + + @kpoints.setter + @abstractmethod + def kpoints(self, kpts): + pass + + @abstractmethod + def run(self): + pass + + +class VaspCalculation(Calculation): + def __init__( + self, name, convergence_property, atoms, path=None, calculator=None, **kwargs + ): + Calculation.__init__(self, name, convergence_property, atoms, path, **kwargs) + from ase.calculators.vasp import Vasp + + if path: + _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: + 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: + self.logger.error(messages("no_calculation_input")) + 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 + + 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"] + if ibrion != -1 and nsw != 0: + 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): + # 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 + 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/classes.plantuml b/xyttyxy/classes.plantuml new file mode 100644 index 00000000..6273801c --- /dev/null +++ b/xyttyxy/classes.plantuml @@ -0,0 +1,93 @@ +@startuml classes +skinparam dpi 100 +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 00000000..a2a59896 Binary files /dev/null and b/xyttyxy/classes.png differ diff --git a/xyttyxy/convergence_tracker.py b/xyttyxy/convergence_tracker.py new file mode 100644 index 00000000..2c995150 --- /dev/null +++ b/xyttyxy/convergence_tracker.py @@ -0,0 +1,246 @@ +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, + messages, +) +from calculation import VaspCalculation +from logging import getLogger + + +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, + workdir, + path, + 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 convergence_property == ConvergenceProperty.etotal: + self.error_metric = ErrorMetricScalar() + elif convergence_property == ConvergenceProperty.phonon_modes: + self.error_metric = ErrorMetricVector() + + self.convergence_property = convergence_property + self.path = path + self.package = package + self.eps = eps + self.logger = logger + + if workdir: + self.workdir = workdir + else: + self.workdir = self.path + + 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): + 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: + self.logger.warning( + messages("multiple_structure_images").format(file_to_read) + ) + atoms = atoms[0] + self.atoms = atoms.copy() + + def read_input(self): + """initialize other calculation parameters""" + if self.package == PeriodicDftPackages.vasp: + self.reference_calculation = VaspCalculation( + name="reference", + convergence_property=self.convergence_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: + raise NotImplementedError + + @abstractmethod + def setup_calcs(self): + pass + + @abstractmethod + 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:]: + 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 + self.logger.info(messages("converged")) + os.chdir("..") + return + else: + calc_low = calc_high + + self.logger.warning(messages("unconverged")) + 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, 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) + # 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] + + # loop over ka values. + kpoint_series = [] + 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)) + + # if already in the set do not add + 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 + + def setup_calcs(self): + self.find_kpoint_series() + if self.package == PeriodicDftPackages.vasp: + calculations = [] + for kpoints in self.kpoint_series: + calculation = VaspCalculation( + name="_".join([str(k) for k in kpoints]), + convergence_property=self.convergence_property, + atoms=self.atoms, + calculator=self.reference_calculation._calculator, + logger=self.logger, + ) + calculation.kpoints = kpoints + calculations.append(calculation) + + elif self.package == PeriodicDftPackages.qe: + raise NotImplementedError + + self.calculations = calculations + + def run_calcs(self): + ConvergenceTracker.run_calcs(self) + try: + self.converged_kpoints = self.converged_calc.kpoints + except AttributeError: + self.logger.warning(messages("unconverged_kpts")) + self.converged_kpoints = [-1, -1, -1] + + def show_results(self): + xs = [] + ys = [] + labels = [] + for idx, calculation in enumerate(self.calculations): + if not calculation.calculation_required: + xs.append(idx) + ys.append(calculation.etotal) + 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)[0:-1] + ys = np.abs(np.diff(ys)) + + 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") + ax.get_xaxis().set_visible(False) + plt.savefig(f"{self.workdir}/KpointConvergenceTrack.png") + + self.logger.info(messages("converged_kpts").format(str(self.converged_kpoints))) + + +class PwCutoffConvergenceTracker(ConvergenceTracker): + 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 new file mode 100755 index 00000000..42209804 --- /dev/null +++ b/xyttyxy/driver.py @@ -0,0 +1,84 @@ +#!/usr/bin/env python +from convergence_tracker import KpointConvergenceTracker, PwCutoffConvergenceTracker +from ase.io import read +import argparse +from utils import * +import logging + + +if __name__ == "__main__": + # read string input and convert everything to objects + parser = argparse.ArgumentParser() + 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( + "%(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: + logger.error(messages("unsupported_package").format(args.package)) + graceful_exit() + + try: + convergence_property = ConvergenceProperty[args.convergence_property] + except KeyError: + logger.error(messages("unsupported_property").format(args.convergence_property)) + graceful_exit() + + try: + convergence_parameter = ConvergenceParameter[args.convergence_parameter] + except KeyError: + logger.error( + messages("unsupported_parameter").format(args.convergence_parameter) + ) + graceful_exit() + + # switch on the convergence parameter for which convergence tracker to build + + 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, + convergence_property=convergence_property, + package=package, + eps=float(args.epsilon), + logger=logger, + ) + + 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): + logger.error(messages("invalid_kpts").format(args.kpoints)) + graceful_exit() + + tracker = PwCutoffConvergenceTracker( + path, convergence_property, package=package, kpoints=kpoints + ) + + tracker.read_input() + tracker.setup_calcs() + tracker.run_calcs() + tracker.show_results() diff --git a/xyttyxy/error_metric.py b/xyttyxy/error_metric.py new file mode 100644 index 00000000..2579be53 --- /dev/null +++ b/xyttyxy/error_metric.py @@ -0,0 +1,53 @@ +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"] + 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): + v0 = calc_0.raw_value + v1 = calc_1.raw_value + v_diff = abs(v0 - v1) + + if self.fractional: + return v_diff / abs(v0) + else: + return v_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 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 new file mode 100644 index 00000000..90cda490 --- /dev/null +++ b/xyttyxy/test_unit.py @@ -0,0 +1,240 @@ +from calculation import Calculation, VaspCalculation +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 + + +@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 + + +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 diff --git a/xyttyxy/tests/hoffman2_integration_test.sh b/xyttyxy/tests/hoffman2_integration_test.sh new file mode 100755 index 00000000..4f3f0f66 --- /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 NaCl Fe2O3) +# SiO2 must decrease eps to 1e-3, otherwise will not converge +metals=(Cu Ni Au) + +for material in ${semiconductors[@]}; do + driver.py $material --eps 1e-3 +done + +for material in ${insulators[@]}; do + driver.py $material --eps 1e-3 +done + +for material in ${metals[@]}; do + driver.py $material --eps 1e-3 +done + + + 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 --- /dev/null +++ b/xyttyxy/tests/si_primitive/2_2_2/DOSCAR @@ -0,0 +1,307 @@ + 2 2 0 0 + 0.2044081E+02 0.3866765E-09 0.3866765E-09 0.3866765E-09 0.1500000E-15 + 1.000000000000000E-004 + CAR + unknown system + 13.29853033 -6.27305747 301 5.02137966 1.00000000 + -6.273 0.0000E+00 0.0000E+00 + -6.208 0.0000E+00 0.0000E+00 + -6.143 0.0000E+00 0.0000E+00 + -6.077 0.0000E+00 0.0000E+00 + -6.012 0.0000E+00 0.0000E+00 + -5.947 0.0000E+00 0.0000E+00 + -5.882 0.0000E+00 0.0000E+00 + -5.816 0.0000E+00 0.0000E+00 + -5.751 0.0000E+00 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0.1400E+02 + 11.407 0.1632E-01 0.1400E+02 + 11.472 0.8685E-02 0.1400E+02 + 11.537 0.2053E+02 0.1534E+02 + 11.602 0.2453E+01 0.1550E+02 + 11.668 0.5401E-07 0.1550E+02 + 11.733 0.0000E+00 0.1550E+02 + 11.798 0.0000E+00 0.1550E+02 + 11.863 0.0000E+00 0.1550E+02 + 11.929 0.0000E+00 0.1550E+02 + 11.994 0.0000E+00 0.1550E+02 + 12.059 0.0000E+00 0.1550E+02 + 12.124 0.0000E+00 0.1550E+02 + 12.189 0.0000E+00 0.1550E+02 + 12.255 0.0000E+00 0.1550E+02 + 12.320 0.1212E-08 0.1550E+02 + 12.385 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 + -------------------------------------------- + LOOP: cpu time 0.0056: real time 0.0056 + + eigenvalue-minimisations : 39 + total energy-change (2. order) :-0.2011943E-02 (-0.1439070E-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 = 1.47536800 + atomic energy EATOM = 206.13149246 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -10.87554827 eV + + energy without entropy = -10.87554827 energy(sigma->0) = -10.87554827 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- 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: 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 0.0023: real time 0.0023 + MIXING: cpu time 0.0003: real time 0.0003 + -------------------------------------------- + LOOP: cpu time 0.0125: real time 0.0140 + + eigenvalue-minimisations : 34 + total energy-change (2. order) :-0.2657764E-03 (-0.3367523E-04) + number of electron 8.0000000 magnetization + augmentation part -0.4529404 magnetization + + Broyden mixing: + rms(total) = 0.56030E-02 rms(broyden)= 0.56030E-02 + rms(prec ) = 0.64683E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.1548 + 0.9235 2.9174 2.3891 2.3891 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3.29371734 + Ewald energy TEWEN = -226.95723643 + -Hartree energ DENC = -15.42914676 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -18.02486469 + PAW double counting = 849.85002941 -814.87520057 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = 5.32112629 + atomic energy EATOM = 206.13149246 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -10.69008295 eV + + energy without entropy = -10.69008295 energy(sigma->0) = -10.69008295 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 14) --------------------------------------- + + + POTLOK: cpu time 0.0052: real time 0.0069 + 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 0.0024: real time 0.0024 + MIXING: cpu time 0.0003: real time 0.0003 + -------------------------------------------- + LOOP: cpu time 0.0129: real time 0.0146 + + eigenvalue-minimisations : 35 + total energy-change (2. order) :-0.3181577E-04 (-0.5572613E-05) + number of electron 8.0000000 magnetization + augmentation part -0.4529269 magnetization + + Broyden mixing: + rms(total) = 0.42795E-03 rms(broyden)= 0.42795E-03 + rms(prec ) = 0.99554E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.9975 + 3.1203 2.5899 2.2298 0.9381 1.1095 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3.29371734 + Ewald energy TEWEN = -226.95723643 + -Hartree energ DENC = -15.44484940 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -18.02349419 + PAW double counting = 840.49642143 -805.52291334 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = 5.33674736 + atomic energy EATOM = 206.13149246 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -10.69011477 eV + + energy without entropy = -10.69011477 energy(sigma->0) = -10.69011477 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 15) --------------------------------------- + + + POTLOK: cpu time 0.0050: real time 0.0064 + SETDIJ: cpu time 0.0011: real time 0.0011 + EDDIAG: cpu time 0.0015: real time 0.0015 + RMM-DIIS: cpu time 0.0026: real time 0.0026 + ORTHCH: cpu time 0.0002: real time 0.0002 + DOS: cpu time 0.0000: real time 0.0000 + -------------------------------------------- + LOOP: cpu time 0.0104: real time 0.0119 + + eigenvalue-minimisations : 35 + total energy-change (2. order) : 0.1044361E-07 (-0.3854008E-06) + number of electron 8.0000000 magnetization + augmentation part -0.4529269 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3.29371734 + Ewald energy TEWEN = -226.95723643 + -Hartree energ DENC = -15.44107224 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -18.02406859 + PAW double counting = 839.59826309 -804.62406767 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = 5.33285728 + atomic energy EATOM = 206.13149246 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -10.69011476 eV + + energy without entropy = -10.69011476 energy(sigma->0) = -10.69011476 + + +-------------------------------------------------------------------------------------------------------- + + + + + average (electrostatic) potential at core + the test charge radii are 0.9892 + (the norm of the test charge is 1.0000) + 1 -83.4259 2 -83.4259 + + + + E-fermi : 5.0214 XC(G=0): -9.3044 alpha+bet :-11.7336 + + + k-point 1 : 0.2500 0.2500 0.2500 + band No. band energies 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cpu time 0.0003: real time 0.0003 + OFIELD: cpu time 0.0000: real time 0.0000 + + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 3.29372 3.29372 3.29372 + Ewald -75.65245 -75.65245 -75.65245 0.00000 0.00000 0.00000 + Hartree 5.14766 5.14766 5.14766 0.00000 0.00000 0.00000 + E(xc) -25.28890 -25.28890 -25.28890 0.00000 0.00000 0.00000 + Local -29.65295 -29.65295 -29.65295 0.00001 0.00001 0.00001 + n-local 73.47173 78.95339 78.95333 -0.64868 -3.20226 -0.64867 + augment -11.51224 -11.51224 -11.51224 -0.00001 -0.00001 -0.00001 + Kinetic 54.34231 57.77890 57.77889 -0.82847 -6.14346 -0.82848 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 0.09436 0.09436 0.09436 0.00000 0.00000 -0.00000 + in kB 3.69790 3.69790 3.69790 0.00000 0.00000 -0.00000 + external 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 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+ 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 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(-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 + + 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----------------------------------------------------------------------------------------------- + 0.106E-12 0.601E-13 0.747E-14 -.271E-16 -.249E-15 -.159E-15 0.347E-17 0.520E-17 0.173E-17 -.462E-14 -.491E-14 -.174E-15 + + + 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 = -10.84807432 eV + + energy without entropy= -10.84807432 energy(sigma->0) = -10.84807432 + + + 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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 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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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 file mode 100644 index 00000000..1807ebad Binary files /dev/null and b/xyttyxy/tests/si_primitive/KpointConvergenceTrack.png differ diff --git a/xyttyxy/tests/si_primitive/OSZICAR b/xyttyxy/tests/si_primitive/OSZICAR new file mode 100644 index 00000000..da59f484 --- /dev/null +++ b/xyttyxy/tests/si_primitive/OSZICAR @@ -0,0 +1,41 @@ + 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 + 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 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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 + 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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) + --------------------------------------------------- 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FORHAR: cpu time 0.0039: real time 0.0039 + MIXING: cpu time 0.0011: real time 0.0011 + OFIELD: cpu time 0.0000: real time 0.0000 + + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 3.29372 3.29372 3.29372 + Ewald -75.65245 -75.65245 -75.65245 0.00000 0.00000 0.00000 + Hartree 5.05636 5.05636 5.05636 0.00000 0.00000 0.00000 + E(xc) -25.24641 -25.24641 -25.24641 0.00000 0.00000 0.00000 + Local -29.51785 -29.51785 -29.51785 0.00001 0.00001 0.00001 + n-local 78.40265 79.87558 74.11959 2.19088 -1.29735 0.51653 + augment -11.65087 -11.65087 -11.65087 -0.00001 -0.00001 -0.00001 + Kinetic 58.45664 55.78316 54.51108 3.58490 -0.66590 1.04529 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total -0.00126 -0.00126 -0.00126 0.00000 -0.00000 0.00000 + in kB -0.04952 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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 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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 + 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mode 100644 index 00000000..62cd6f85 --- /dev/null +++ b/xyttyxy/usage.md @@ -0,0 +1,8 @@ +# 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 .` + diff --git a/xyttyxy/utils.py b/xyttyxy/utils.py new file mode 100644 index 00000000..92fa2c78 --- /dev/null +++ b/xyttyxy/utils.py @@ -0,0 +1,50 @@ +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() + + +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]