diff --git a/.coveragerc b/.coveragerc new file mode 100644 index 00000000..13700742 --- /dev/null +++ b/.coveragerc @@ -0,0 +1,4 @@ +[run] +branch = True +source = pymuonsuite +omit = pymuonsuite/test/* \ No newline at end of file diff --git a/.github/workflows/python-package-tests.yml b/.github/workflows/python-package-tests.yml index 35fa910d..d74f82d3 100644 --- a/.github/workflows/python-package-tests.yml +++ b/.github/workflows/python-package-tests.yml @@ -54,6 +54,9 @@ jobs: if [ -f requirements-dev.txt ]; then pip install -r requirements-dev.txt; fi shell: bash # Windows runners have Git Bash installed so this should work on all runners - name: Install package - run: pip install . + run: pip install -e . - name: Test with pytest - run: pytest + run: pytest --cov pymuonsuite --cov-report xml + - name: Upload to Codecov + if: matrix.python-version == '3.10' && matrix.os == 'ubuntu-latest' + uses: codecov/codecov-action@v3 diff --git a/.gitignore b/.gitignore index 571359cb..d8d7e770 100644 --- a/.gitignore +++ b/.gitignore @@ -43,6 +43,7 @@ htmlcov/ .cache nosetests.xml coverage.xml +coverage *.cover .hypothesis/ .pytest_cache/ diff --git a/README.md b/README.md index aca058b5..b964574f 100644 --- a/README.md +++ b/README.md @@ -1,3 +1,6 @@ +[![Build Status](https://github.com/muon-spectroscopy-computational-project/pymuon-suite/actions/workflows/python-package-tests.yml/badge.svg?branch=main)](https://github.com/muon-spectroscopy-computational-project/pymuon-suite/actions/workflows/python-package-tests.yml) +[![Codecov](https://codecov.io/gh/muon-spectroscopy-computational-project/pymuon-suite/branch/main/graph/badge.svg)](https://codecov.io/gh/muon-spectroscopy-computational-project/pymuon-suite) + # pymuon-suite Collection of scripts and utilities for muon spectroscopy. diff --git a/pymuonsuite/calculate/hfine.py b/pymuonsuite/calculate/hfine.py index 5f586543..74d76cd2 100644 --- a/pymuonsuite/calculate/hfine.py +++ b/pymuonsuite/calculate/hfine.py @@ -59,13 +59,13 @@ def compute_hfine_tensor( N = len(points) magmoms = np.array(spins).astype(float) - species = np.array(species).astype("S2") + species = np.array(species) if species.shape == (): species = np.repeat(species[None], N) for i, s in enumerate(species): - if s == b"e": + if s == "e": mm = 2 * _bohrmag - elif s == b"mu": + elif s == "mu": mm = mu_cnst.m_gamma * cnst.hbar else: mm = _get_isotope_data(s, "gamma")[0] * cnst.hbar @@ -140,7 +140,7 @@ def compute_hfine_mullpop( | magnetization). Default is True | fermi (bool): if True, include a Fermi contact term | (magnetization at site i). Default is True - | fermi_neigh (bool): if True, include an empyrical neighbour + | fermi_neigh (bool): if True, include an empirical neighbour | correction for the Fermi contact term. | Default is False diff --git a/pymuonsuite/calculate/uep/charged.py b/pymuonsuite/calculate/uep/charged.py index 4ef9a5cb..42f6e005 100644 --- a/pymuonsuite/calculate/uep/charged.py +++ b/pymuonsuite/calculate/uep/charged.py @@ -241,6 +241,18 @@ def has_spin(self): def thomasFermiE(self): return self._thomasFermiE + def _validate_points(self, points: object) -> np.ndarray: + """Ensure that points has at least two dimensions. + + Arguments: + points {object} -- List of points to be validated. + + Returns: + np.ndarray -- Array of points with at least two dimensions + """ + points = np.array(points) + return points[None, :] if len(points.shape) == 1 else points + def rho(self, p, max_process_p=20): """Charge density @@ -262,9 +274,7 @@ def rho(self, p, max_process_p=20): """ # Return charge density at a point or list of points - p = np.array(p) - if len(p.shape) == 1: - p = p[None, :] # Make it into a list of points + p = self._validate_points(p) # The point list is sliced for convenience, to avoid taking too much # memory @@ -308,9 +318,7 @@ def V(self, p, max_process_p=20): """ # Return potential at a point or list of points - p = np.array(p) - if len(p.shape) == 1: - p = p[None, :] # Make it into a list of points + p = self._validate_points(p) # The point list is sliced for convenience, to avoid taking too much # memory @@ -356,9 +364,7 @@ def dV(self, p, max_process_p=20): """ # Return potential gradient at a point or list of points - p = np.array(p) - if len(p.shape) == 1: - p = p[None, :] # Make it into a list of points + p = self._validate_points(p) # The point list is sliced for convenience, to avoid taking too much # memory @@ -409,10 +415,7 @@ def d2V(self, p, max_process_p=20): """ # Return potential Hessian at a point or a list of points - - p = np.array(p) - if len(p.shape) == 1: - p = p[None, :] # Make it into a list of points + p = self._validate_points(p) # The point list is sliced for convenience, to avoid taking too much # memory @@ -481,9 +484,7 @@ def Hfine(self, p, contact=False, max_process_p=20): ) # Return hyperfine tensors at a point or a list of points - p = np.array(p) - if len(p.shape) == 1: - p = p[None, :] # Make it into a list of points + p = self._validate_points(p) # The point list is sliced for convenience, to avoid taking too much # memory diff --git a/pymuonsuite/io/output.py b/pymuonsuite/io/output.py index c855ac93..bbf97a3e 100644 --- a/pymuonsuite/io/output.py +++ b/pymuonsuite/io/output.py @@ -16,27 +16,6 @@ from soprano.utils import silence_stdio -def write_tensors(tensors, filename, symbols): - """ - Write out a set of 2 dimensional tensors for every atom in a system. - - | Args: - | tensors(Numpy float array, shape: (Atoms, :, :): A list of tensors - | for each atom. - | filename(str): Filename for file. - | symbols(str array): List containing chemical symbol of each atom in - | system. - | - | Returns: Nothing - """ - tensfile = open(filename, "w") - for i in range(np.size(tensors, 0)): - tensfile.write("{0} {1}\n".format(symbols[i], i)) - tensfile.write( - "\n".join(["\t".join([str(x) for x in ln]) for ln in tensors[i]]) + "\n" - ) - - def write_cluster_report(args, params, clusters): if params["clustering_method"] == "hier": diff --git a/pymuonsuite/muairss.py b/pymuonsuite/muairss.py index 362f6c19..93aa18fe 100644 --- a/pymuonsuite/muairss.py +++ b/pymuonsuite/muairss.py @@ -230,14 +230,12 @@ def muairss_batch_io(args, global_params, save=False): for path in structure_files: name = parse_structure_name(path) - parameter_file = os.path.join(structures_path, "{}.yaml".format(name)) - if not os.path.isfile(parameter_file): - parameter_file = None with silence_stdio(): struct = io.read(path) params = dict(global_params) # Copy params["name"] = name - if parameter_file is not None: + parameter_file = os.path.join(structures_path, "{}.yaml".format(name)) + if os.path.isfile(parameter_file): params = load_input_file(parameter_file, MuAirssSchema, merge=params) params["out_folder"] = params["name"] diff --git a/pymuonsuite/quantum/vibrational/grid.py b/pymuonsuite/quantum/vibrational/grid.py deleted file mode 100644 index 47236462..00000000 --- a/pymuonsuite/quantum/vibrational/grid.py +++ /dev/null @@ -1,177 +0,0 @@ -""" -Author: Simone Sturniolo and Adam Laverack -""" - - -import random - -import numpy as np -from soprano.collection.generate import linspaceGen - - -# def calc_wavefunction(sigmas, grid_n, sigmaN=3): -# """ -# Calculate harmonic oscillator wavefunction - -# | Args: -# | sigmas(Numpy float array, shape:(axes)): Displacement amplitude along -# | each axis -# | grid_n(int): Number of grid points along each axis -# | sigmaN(int): Number of standard deviations to cover in range -# | (default is 3) -# | Returns: -# | prob_dens (Numpy float array, shape:(grid_n*3)): Probability density of -# | harmonic oscillator at each displacement -# """ -# R_axes = np.array([np.linspace(-sigmas * Ri, sigmas * Ri, grid_n) for Ri in R]) - -# # Wavefunction -# psi_norm = (1.0 / (np.prod(R) ** 2 * np.pi ** 3)) ** 0.25 -# # And along the three axes -# psi = psi_norm * np.exp(-((R_axes / R[:, None]) ** 2) / 2.0) -# # And average -# r2psi2 = R_axes ** 2 * np.abs(psi) ** 2 - -# # Convert to portable output format -# prob_dens = np.zeros((grid_n * 3)) -# for i, mode in enumerate(r2psi2): -# for j, point in enumerate(mode): -# prob_dens[j + i * grid_n] = point - -# return prob_dens - - -def create_displaced_cell(cell, displacements): - """ - Take a set of atomic displacements and a cell and return an ASE Atoms object - with atoms displaced appropriately. - - | Args: - | cell(ASE Atoms object): Cell containing original atomic positions. - | displacements(Numpy float array(num_atoms, 3)): Array containing a - | displacement vector for each atom in the system. - | - | Returns: - | disp_cell(ASE Atoms object): Cell containing displaced atomic positions. - """ - disp_pos = cell.get_positions() - disp_cell = cell.copy() - disp_pos += displacements - disp_cell.set_positions(disp_pos) - disp_cell.calc = cell.calc - - return disp_cell - - -def displaced_cell_range(cell, a_i, grid_n, disp): - """Return a generator of ASE Atoms objects with the displacement of the atom - at index a_i varying between -disp and +disp with grid_n increments - - | Args: - | cell (ASE Atoms object): Object containing atom to be displaced - | a_i (int): Index of atom to be displaced - | grid_n (int): Number of increments/objects to create - | disp (float): Maximum displacement from original position - | - | Returns: - | lg(Soprano linspaceGen object): Generator of displaced cells - """ - pos = cell.get_positions() - cell_L = cell.copy() - pos_L = pos.copy() - pos_L[a_i] -= disp - cell_L.set_positions(pos_L) - cell_R = cell.copy() - pos_R = pos.copy() - pos_R[a_i] += disp - cell_R.set_positions(pos_R) - lg = linspaceGen(cell_L, cell_R, steps=grid_n, periodic=True) - return lg - - -def tl_disp_generator(norm_coords, evecs, num_atoms): - """ - Calculate a set of displacements of atoms in a system by generating a set of - random thermal lines at T=0. - - | Args: - | norm_coords(Numpy float array(num_atoms, num_modes)): Array containing - | the normal mode coordinates of each real mode of the system. - | evecs(Numpy float array(size(norm_coords), num_atoms)): Array containing - | the eigenvectors of all real phonon modes for each atom in the - | system in the format evecs[modes][atoms]. - | num_atoms(int): Number of atoms in the system. - | - | Returns: - | displacements(Numpy float array(num_atoms, 3)): Array containing the - | appropriate displacements of atoms for a randomly generated thermal - | line. - """ - displacements = np.zeros((num_atoms, 3)) - coefficients = np.zeros(np.size(norm_coords, 1)) - for i in range(np.size(coefficients)): - coefficients[i] = random.choice([-1, 1]) - norm_coords = norm_coords * coefficients - - for atom in range(num_atoms): - for mode in range(np.size(norm_coords, 1)): - displacements[atom] += ( - norm_coords[atom][mode] * evecs[mode][atom].real * 1e10 - ) - - return displacements - - -def weighted_tens_avg(tensors, weight): - """ - Given a set of tensors resulting from the sampling of a property over a - set of different displacements, calculate a weighted average of the tensors - for each atom or the whole system, using a given weight for each - displacement. - - | Args: - | tensors(Numpy float array, shape:(N,No. of atoms,x,y)): For each grid - | point, a set of x by y tensors for each atom or the whole system. - | "No. of atoms" should be 1 in the latter case. - | weight(Numpy float array, shape:(N)): A weighting for each point - | on the grid. - | - | Returns: - | tens_avg(Numpy float array, shape:(Atoms,x,y)): The averaged tensor for - | each atom. - """ - num_atoms = np.size(tensors, 1) - x = np.size(tensors, 2) - y = np.size(tensors, 3) - tens_avg = np.zeros((num_atoms, x, y)) - tensors = tensors * weight[:, None, None, None] - for i in range(num_atoms): - tens_avg[i] = np.sum(tensors[:, i], axis=0) / np.sum(weight) - return tens_avg - - -def wf_disp_generator(disp_factor, maj_evecs, grid_n): - """ - Generate a set of displacements of an atom for the wavefunction sampling - method. - - | Args: - | disp_factor(float(3)): A displacement factor for each of the 3 major - | phonon modes of the atom. - | maj_evecs(Numpy float array(3, 3)): The eigenvectors of the 3 major - | phonon modes of the atom. - | grid_n(int): The number of desired grid points along each mode. - | - | Returns: - | displacements(Numpy float array(grid_n*3, 3)): Array containing the - | amount the atom should be displaced by at each grid point. The first - | elements are for the first mode, the second for - | the second mode, etc. - """ - displacements = np.zeros((grid_n * 3, 3)) - max_disp = 3 * maj_evecs * disp_factor[:, None] - for mode in range(3): - for n, t in enumerate(np.linspace(-1, 1, grid_n)): - displacements[n + mode * grid_n] = t * max_disp[mode] - - return displacements diff --git a/pymuonsuite/quantum/vibrational/reports.py b/pymuonsuite/quantum/vibrational/reports.py deleted file mode 100644 index 7c341003..00000000 --- a/pymuonsuite/quantum/vibrational/reports.py +++ /dev/null @@ -1,90 +0,0 @@ -""" -Author: Adam Laverack and Simone Sturniolo -""" - - -import numpy as np -import scipy.constants as cnst - - -def harm_potential_report(R, grid_n, mass, freqs, E_table, filename): - """ - Calculate the harmonic potential at all displacements on the grid for an - atom and write out to file in a format that can be plotted. - - | Args: - | R(Numpy float array, shape:(axes)): Displacement amplitude along each - | axis - | grid_n(int): Number of grid points along each axis - | mass(float): Mass of atom - | freqs(Numpy float array, shape:(axes)): Frequencies of harmonic - | oscillator along each axis - | E_table(Numpy float array, shape:(np.size(R), grid_n)): Table of CASTEP - | final system energies. - | filename(str): Filename to be used for file - | - | Returns: Nothing - """ - R_axes = np.array([np.linspace(-3 * Ri, 3 * Ri, grid_n) for Ri in R]) - # Now the potential, measured vs. theoretical - harm_K = mass * freqs**2 - harm_V = (0.5 * harm_K[:, None] * (R_axes * 1e-10) ** 2) / cnst.electron_volt - # Normalise E_table - if E_table.shape[1] % 2 == 1: - E_table -= (E_table[:, E_table.shape[1] // 2])[:, None] - else: - E_table -= ( - E_table[:, E_table.shape[1] // 2] + E_table[:, E_table.shape[1] // 2 - 1] - )[:, None] / 2.0 - all_table = np.concatenate((R_axes, harm_V, E_table), axis=0) - np.savetxt(filename, all_table.T) - - -def hfine_report(total_grid_n, tensors, hfine_tens_avg, weight, filename, atoms): - """Write a report on a selection of atom's hyperfine coupling constants and - their hyperfine tensor dipolar components based on a vibrational averaging - calculation. - - | Args: - | total_grid_n(int): Total number of grid points - | tensors(Numpy float array, shape:(total_grid_n, num_atoms, 3, 3)): - | Array of hyperfine tensors for each atom at each grid point - | hfine_tens_avg(Numpy float array, shape:(num_atoms,3,3)): Average - | tensors of atoms over grid - | weight (Numpy float, shape:(total_grid_n)): Weighting of each grid - | point - | filename(str): Filename to be used for file - | atoms(dict, {index(int):symbol(str)}): Dictionary containing indices - | and symbols of atoms to write - | hyperfine coupling report about - | - | Returns: - | Nothing - """ - ofile = open(filename, "w") - for index in atoms: - hfine_table = np.trace(tensors[:, index], axis1=1, axis2=2) / 3 - hfine_avg = np.sum(weight * hfine_table) / np.sum(weight) - ofile.write( - "Predicted hyperfine coupling on labeled atom ({1}): {0} MHz\n".format( - hfine_avg, atoms[index] - ) - ) - - evals, evecs = np.linalg.eigh(hfine_tens_avg[index]) - evals, evecs = zip(*sorted(zip(evals, evecs), key=lambda x: abs(x[0]))) - evals_notr = -np.array(evals) + np.average(evals) - - if abs(evals_notr[2]) > abs(evals_notr[0]): - D1 = evals_notr[2] - D2 = evals_notr[1] - evals_notr[0] - else: - D1 = evals_notr[0] - D2 = evals_notr[2] - evals_notr[1] - - ofile.write( - ( - "Predicted dipolar hyperfine components on labeled atom ({2}):\n" - "D1:\t{0} MHz\nD2:\t{1} MHz\n" - ).format(D1, D2, atoms[index]) - ) diff --git a/pymuonsuite/schemas.py b/pymuonsuite/schemas.py index a758980d..3b778087 100644 --- a/pymuonsuite/schemas.py +++ b/pymuonsuite/schemas.py @@ -88,7 +88,7 @@ def validate_save_min(value): return isinstance(value, bool) -def load_input_file(fname, param_schema, merge=None): +def load_input_file(fname, param_schema: Schema, merge: dict = None): """Load a given input YAML file and validate it with a schema.""" if merge is None: @@ -96,13 +96,14 @@ def load_input_file(fname, param_schema, merge=None): params = yaml.safe_load(params_file) else: try: - param_schema.validate(merge) + existing_params = {k: v for k, v in merge.items() if v is not None} + param_schema.validate(existing_params) except SchemaError as e: - message = "Invalid merge params passed to" " load_input_file\n{0}".format(e) - raise RuntimeError(message) + message = "Invalid merge params passed to load_input_file" + raise RuntimeError(message) from e with open(fname, "r") as params_file: new_params = yaml.safe_load(params_file) - params = dict(merge) + params = dict(existing_params) params.update(new_params) if params is None: diff --git a/pymuonsuite/test/test_castep.py b/pymuonsuite/test/test_castep.py index ba5f78ff..1edd56b5 100644 --- a/pymuonsuite/test/test_castep.py +++ b/pymuonsuite/test/test_castep.py @@ -25,9 +25,9 @@ def test_read(self): reader = ReadWriteCastep() # test that we do not get any result for trying to read # an empty folder: - with self.assertRaises(IOError) as e: + with self.assertRaises(OSError) as e: reader.read(folder, sname) - self.assertTrue("no such file or directory" in e) + self.assertIn("No such file or directory", str(e.exception)) folder = os.path.join(_TESTDATA_DIR, sname) # tests castep file being read: diff --git a/pymuonsuite/test/test_data/Si2/Si2-charged.castep b/pymuonsuite/test/test_data/Si2/Si2-charged.castep new file mode 100644 index 00000000..68cb5016 --- /dev/null +++ b/pymuonsuite/test/test_data/Si2/Si2-charged.castep @@ -0,0 +1,381 @@ + +-------------------------------------------------+ + | | + | CCC AA SSS TTTTT EEEEE PPPP | + | C A A S T E P P | + | C AAAA SS T EEE PPPP | + | C A A S T E P | + | CCC A A SSS T EEEEE P | + | | + +-------------------------------------------------+ + | | + | Welcome to Academic Release CASTEP version 19.1 | + | Ab Initio Total Energy Program | + | | + | Authors: | + | M. Segall, M. Probert, C. Pickard, P. Hasnip, | + | S. Clark, K. Refson, J. R. Yates, M. Payne | + | | + | Contributors: | + | P. Lindan, P. Haynes, J. White, V. Milman, | + | N. Govind, M. Gibson, P. Tulip, V. Cocula, | + | B. Montanari, D. Quigley, M. Glover, | + | L. Bernasconi, A. Perlov, M. Plummer, | + | E. McNellis, J. Meyer, J. Gale, D. Jochym | + | J. Aarons, B. Walker, R. Gillen, D. Jones | + | T. Green, I. J. Bush, C. J. Armstrong, | + | E. J. Higgins, E. L. Brown, M. S. McFly, | + | J. Wilkins, B-C. Shih, P. J. P. Byrne | + | | + | Copyright (c) 2000 - 2018 | + | | + | Distributed under the terms of an | + | Agreement between the United Kingdom | + | Car-Parrinello (UKCP) Consortium, | + | Daresbury Laboratory and Accelrys, Inc. | + | | + | Please cite | + | | + | "First principles methods using CASTEP" | + | | + | Zeitschrift fuer Kristallographie | + | 220(5-6) pp. 567-570 (2005) | + | | + | S. J. Clark, M. D. Segall, C. J. Pickard, | + | P. J. Hasnip, M. J. Probert, K. Refson, | + | M. C. Payne | + | | + | in all publications arising from | + | your use of CASTEP | + | | + +-------------------------------------------------+ + | | + | http://www.castep.org | + | | + +-------------------------------------------------+ + + + + Compiled for linux_x86_64_gfortran5.0 on Wed, 23 May 2018 13:56:25 +0100 + from code version 74912bb83cf5 Thu, 17 May 2018 22:22:05 +0100 + Compiler: GNU Fortran 5.4.0; Optimisation: fast + MATHLIBS: default (LAPACK version 3.6.0) + FFT Lib : default + Fundamental constants values: CODATA 2014 + + Run started: Thu, 06 Jun 2019 15:48:22 +0100 + + Atomic calculation performed for Si: 1s2 2s2 2p6 3s2 3p2 + + Converged in 55 iterations to an ae energy of -7859.183 eV + + ============================================================ + | Pseudopotential Report - Date of generation 6-06-2019 | + ------------------------------------------------------------ + | Element: Si Ionic charge: 4.00 Level of theory: LDA | + | Atomic Solver: Koelling-Harmon | + | | + | Reference Electronic Structure | + | Orbital Occupation Energy | + | 3s 2.000 -0.400 | + | 3p 2.000 -0.153 | + | | + | Pseudopotential Definition | + | Beta l e Rc scheme norm | + | 1 0 -0.400 1.797 qc 0 | + | 2 0 0.250 1.797 qc 0 | + | 3 1 -0.153 1.797 qc 0 | + | 4 1 0.250 1.797 qc 0 | + | 5 2 0.000 1.797 qc 0 | + | 6 2 0.250 1.797 qc 0 | + | loc 3 0.000 1.797 pn 0 | + | | + | Augmentation charge Rinner = 1.255 | + | Partial core correction Rc = 1.255 | + ------------------------------------------------------------ + | "3|1.8|5|6|7|30:31:32" | + ------------------------------------------------------------ + | Author: Chris J. Pickard, Cambridge University | + ============================================================ + + Pseudo atomic calculation performed for Si 3s2 3p2 + + Converged in 21 iterations to a total energy of -162.9265 eV + + Calculation not parallelised. + + ************************************ Title ************************************ + + + ***************************** General Parameters ****************************** + + output verbosity : normal (1) + write checkpoint data to : Si2.check + type of calculation : single point energy + stress calculation : off + density difference calculation : off + electron localisation func (ELF) calculation : off + Hirshfeld analysis : off + unlimited duration calculation + timing information : on + memory usage estimate : on + write extra output files : on + write final potential to formatted file : off + write final density to formatted file : on + write BibTeX reference list : on + write OTFG pseudopotential files : on + write electrostatic potential file : on + write bands file : on + checkpoint writing : both castep_bin and check files + + output length unit : A + output mass unit : amu + output time unit : ps + output charge unit : e + output spin unit : hbar/2 + output energy unit : eV + output force unit : eV/A + output velocity unit : A/ps + output pressure unit : GPa + output inv_length unit : 1/A + output frequency unit : cm-1 + output force constant unit : eV/A**2 + output volume unit : A**3 + output IR intensity unit : (D/A)**2/amu + output dipole unit : D + output efield unit : eV/A/e + output entropy unit : J/mol/K + + wavefunctions paging : none + random number generator seed : randomised (154822363) + data distribution : optimal for this architecture + optimization strategy : maximize speed(+++) + + *********************** Exchange-Correlation Parameters *********************** + + using functional : Local Density Approximation + relativistic treatment : Koelling-Harmon + DFT+D: Semi-empirical dispersion correction : off + + ************************* Pseudopotential Parameters ************************** + + pseudopotential representation : reciprocal space + representation : reciprocal space + spin-orbit coupling : off + + **************************** Basis Set Parameters ***************************** + + plane wave basis set cut-off : 150.0000 eV + size of standard grid : 2.0000 + size of fine gmax : 12.5491 1/A + finite basis set correction : none + + **************************** Electronic Parameters **************************** + + number of electrons : 8.000 + net charge of system : 0.000 + treating system as non-spin-polarized + number of bands : 4 + + ********************* Electronic Minimization Parameters ********************** + + Method: Treating system as non-metallic, + and number of SD steps : 1 + and number of CG steps : 4 + + total energy / atom convergence tol. : 0.1000E-07 eV + eigen-energy convergence tolerance : 0.5000E-08 eV + max force / atom convergence tol. : ignored + convergence tolerance window : 3 cycles + max. number of SCF cycles : 30 + periodic dipole correction : NONE + + ************************** Density Mixing Parameters ************************** + + density-mixing scheme : Broyden + max. length of mixing history : 20 + charge density mixing amplitude : 0.8000 + cut-off energy for mixing : 150.0 eV + + *********************** Population Analysis Parameters ************************ + + Population analysis with cutoff : 3.000 A + Population analysis output : summary and pdos components + + ******************************************************************************* + + + ------------------------------- + Unit Cell + ------------------------------- + Real Lattice(A) Reciprocal Lattice(1/A) + 2.6954645 2.6954645 0.0000000 1.165510677 1.165510677 -1.165510677 + 2.6954645 0.0000000 2.6954645 1.165510677 -1.165510677 1.165510677 + 0.0000000 2.6954645 2.6954645 -1.165510677 1.165510677 1.165510677 + + Lattice parameters(A) Cell Angles + a = 3.811962 alpha = 60.000000 + b = 3.811962 beta = 60.000000 + c = 3.811962 gamma = 60.000000 + + Current cell volume = 39.167950 A**3 + density = 1.434106 AMU/A**3 + = 2.381389 g/cm^3 + + ------------------------------- + Cell Contents + ------------------------------- + Total number of ions in cell = 2 + Total number of species in cell = 1 + Max number of any one species = 2 + + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + x Element Atom Fractional coordinates of atoms x + x Number u v w x + x----------------------------------------------------------x + x Si 1 0.000000 0.000000 0.000000 x + x Si 2 0.250000 0.250000 0.250000 x + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + + + No user defined ionic velocities + + ------------------------------- + Details of Species + ------------------------------- + + Mass of species in AMU + Si 28.0855000 + + Electric Quadrupole Moment (Barn) + Si 1.0000000 No Isotope Defined + + Files used for pseudopotentials: + Si 3|1.8|5|6|7|30:31:32 + + ------------------------------- + k-Points For BZ Sampling + ------------------------------- + Number of kpoints used = 2 + + ------------------------------- + Symmetry and Constraints + ------------------------------- + + Maximum deviation from symmetry = 0.00000 ANG + + Number of symmetry operations = 48 + Number of ionic constraints = 3 + Point group of crystal = 32: Oh, m-3m, 4/m -3 2/m + Space group of crystal = 227: Fd-3m, F 4d 2 3 -1d + + Set iprint > 1 for details on symmetry rotations/translations + + Centre of mass is constrained + Set iprint > 1 for details of linear ionic constraints + + Number of cell constraints= 5 + Cell constraints are: 1 1 1 0 0 0 + + External pressure/stress (GPa) + 0.00000 0.00000 0.00000 + 0.00000 0.00000 + 0.00000 + ++---------------- MEMORY AND SCRATCH DISK ESTIMATES PER PROCESS --------------+ +| Memory Disk | +| Baseline code, static data and system overhead 41.0 MB 0.0 MB | +| BLAS internal memory storage 0.0 MB 0.0 MB | +| Model and support data 21.2 MB 0.0 MB | +| Electronic energy minimisation requirements 0.9 MB 0.0 MB | +| Force calculation requirements 0.6 MB 0.0 MB | +| ----------------------------- | +| Approx. total storage required per process 63.0 MB 0.0 MB | +| | +| Requirements will fluctuate during execution and may exceed these estimates | ++-----------------------------------------------------------------------------+ +Calculating total energy with cut-off of 150.000 eV. +------------------------------------------------------------------------ <-- SCF +SCF loop Energy Energy gain Timer <-- SCF + per atom (sec) <-- SCF +------------------------------------------------------------------------ <-- SCF +Initial -9.16183835E+000 6.48 <-- SCF + 1 -3.02148156E+002 1.46493159E+002 6.55 <-- SCF + 2 -3.37741486E+002 1.77966648E+001 6.56 <-- SCF + 3 -3.37952128E+002 1.05321129E-001 6.57 <-- SCF + 4 -3.37694807E+002 -1.28660436E-001 6.62 <-- SCF + 5 -3.37677646E+002 -8.58068224E-003 6.67 <-- SCF + 6 -3.37678098E+002 2.26089579E-004 6.72 <-- SCF + 7 -3.37678147E+002 2.43157142E-005 6.78 <-- SCF + 8 -3.37678149E+002 1.23558032E-006 6.82 <-- SCF + 9 -3.37678149E+002 -5.79375144E-008 6.87 <-- SCF + 10 -3.37678149E+002 1.27305987E-008 6.91 <-- SCF + 11 -3.37678149E+002 -3.80311718E-009 6.95 <-- SCF + 12 -3.37678149E+002 1.88263460E-009 6.99 <-- SCF +------------------------------------------------------------------------ <-- SCF + +Final energy = -337.6781491429 eV +(energy not corrected for finite basis set) + + +Writing analysis data to Si2.castep_bin + +Writing model to Si2.check + + ******************** Symmetrised Forces ******************** + * * + * Cartesian components (eV/A) * + * -------------------------------------------------------- * + * x y z * + * * + * Si 1 0.00000 0.00000 0.00000 * + * Si 2 -0.00000 0.00000 -0.00000 * + * * + ************************************************************ + + Pseudo atomic calculation performed for Si 3s2 3p2 + + Converged in 21 iterations to a total energy of -162.9265 eV + +Charge spilling parameter for spin component 1 = 0.81% + + Orbital Populations + Ion Atom Orbital Charge + ------------------------------------------- + Si 1 S 1.337 + Si 1 Px 0.812 + Si 1 Py 0.926 + Si 1 Pz 0.926 + Si 2 S 1.336 + Si 2 Px 0.812 + Si 2 Py 0.926 + Si 2 Pz 0.926 + ------------------------------------------- + Total: 8.000 + ------------------------------------------- + + Atomic Populations (Mulliken) + ----------------------------- +Species Ion s p d f Total Charge (e) +===================================================================== + Si 1 1.34 2.66 0.00 0.00 4.00 0.00 + Si 2 1.34 2.66 0.00 0.00 4.00 0.00 +===================================================================== + + Bond Population Length (A) +====================================================================== + Si 1 -- Si 2 3.03 2.33434 +====================================================================== + + +Writing analysis data to Si2.castep_bin + +Writing model to Si2.check + + A BibTeX formatted list of references used in this run has been written to + Si2.bib + +Initialisation time = 5.44 s +Calculation time = 1.77 s +Finalisation time = 0.04 s +Total time = 7.26 s +Peak Memory Use = 304772 kB diff --git a/pymuonsuite/test/test_data/Si2/Si2-charged.den_fmt b/pymuonsuite/test/test_data/Si2/Si2-charged.den_fmt new file mode 100644 index 00000000..46bf8ab1 --- /dev/null +++ b/pymuonsuite/test/test_data/Si2/Si2-charged.den_fmt @@ -0,0 +1,4107 @@ + BEGIN header + + Real Lattice(A) Lattice parameters(A) Cell Angles + 2.6954645 2.6954645 0.0000000 a = 3.811962 alpha = 60.000000 + 2.6954645 0.0000000 2.6954645 b = 3.811962 beta = 60.000000 + 0.0000000 2.6954645 2.6954645 c = 3.811962 gamma = 60.000000 + + 1 ! nspins + 16 16 16 ! fine FFT grid along + END header: data is " charge" in units of electrons/grid_point * number of grid_points + + 1 1 1 999.999999 + 2 1 1 23.208779 + 3 1 1 6.807814 + 4 1 1 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2.481757 + 11 15 16 2.481757 + 12 15 16 3.087175 + 13 15 16 4.477144 + 14 15 16 7.014677 + 15 15 16 9.987653 + 16 15 16 12.725252 + 1 16 16 5.318019 + 2 16 16 10.440715 + 3 16 16 5.318019 + 4 16 16 7.973347 + 5 16 16 12.725252 + 6 16 16 10.013702 + 7 16 16 7.478263 + 8 16 16 4.671974 + 9 16 16 3.933463 + 10 16 16 3.151231 + 11 16 16 3.933463 + 12 16 16 4.671974 + 13 16 16 7.478263 + 14 16 16 10.013702 + 15 16 16 12.725252 + 16 16 16 7.973347 diff --git a/pymuonsuite/test/test_data/Si2/Si2-muairss-all.yaml b/pymuonsuite/test/test_data/Si2/Si2-muairss-all.yaml new file mode 100644 index 00000000..04e38337 --- /dev/null +++ b/pymuonsuite/test/test_data/Si2/Si2-muairss-all.yaml @@ -0,0 +1,16 @@ +poisson_r: 1.0 +name: Si2 +charged: true +geom_steps: 300 +vdw_scale: 0.25 +calculator: all +uep_gw_factor: 4.0 +uep_chden: Si2.den_fmt +geom_force_tol: 0.05 +clustering_method: kmeans +clustering_kmeans_k: 2 +dftb_set: pbc-0-3 +out_folder: muon-airss-out-all +castep_param: Si2.param +script_file: submit.sh +uep_save_structs: False diff --git a/pymuonsuite/test/test_data/Si2/batch/Si2.cell b/pymuonsuite/test/test_data/Si2/batch/Si2.cell new file mode 100644 index 00000000..f37c3e62 --- /dev/null +++ b/pymuonsuite/test/test_data/Si2/batch/Si2.cell @@ -0,0 +1,17 @@ +%block lattice_cart +2.6954645 2.6954645 0.0 +2.6954645 0.0 2.6954645 +0.0 2.6954645 2.6954645 +%endblock lattice_cart + +%block positions_frac +Si 0.00 0.00 0.00 +Si 0.25 0.25 0.25 +%endblock positions_frac + +%block kpoints_list + 0.25 0.25 0.25 0.25 + 0.5 0.5 0.25 0.75 +%endblock kpoints_list + +symmetry_generate diff --git a/pymuonsuite/test/test_data/Si2/batch/Si2.yaml b/pymuonsuite/test/test_data/Si2/batch/Si2.yaml new file mode 100644 index 00000000..bf6f821a --- /dev/null +++ b/pymuonsuite/test/test_data/Si2/batch/Si2.yaml @@ -0,0 +1,16 @@ +poisson_r: 1.0 +name: Si2 +charged: true +geom_steps: 300 +vdw_scale: 0.25 +calculator: all +uep_gw_factor: 4.0 +uep_chden: Si2.den_fmt +geom_force_tol: 0.05 +clustering_method: kmeans +clustering_kmeans_k: 2 +dftb_set: pbc-0-3 +out_folder: muon-airss-out-all +castep_param: Si2.param +script_file: submit.sh +uep_save_structs: true diff --git a/pymuonsuite/test/test_data/Si2/script-dftb b/pymuonsuite/test/test_data/Si2/script-dftb index e5f06a57..d4dc842e 100644 --- a/pymuonsuite/test/test_data/Si2/script-dftb +++ b/pymuonsuite/test/test_data/Si2/script-dftb @@ -1,6 +1,5 @@ #!/bin/bash -target="muon-airss-out-dftb/dftb+/" -for folder in "$target"* +for folder in "$1"/* do cd $folder dftb+ diff --git a/pymuonsuite/test/test_data/Si2/script-uep b/pymuonsuite/test/test_data/Si2/script-uep index 4ce7cc71..5535146d 100755 --- a/pymuonsuite/test/test_data/Si2/script-uep +++ b/pymuonsuite/test/test_data/Si2/script-uep @@ -1,6 +1,5 @@ #!/bin/bash -target="muon-airss-out-uep/uep/" -for folder in "$target"* +for folder in "$1"/* do pm-uep-opt $folder/$(basename $folder).yaml done diff --git a/pymuonsuite/test/test_data/Si2/script-uep-windows.ps1 b/pymuonsuite/test/test_data/Si2/script-uep-windows.ps1 index abec4011..0cc3b6c6 100755 --- a/pymuonsuite/test/test_data/Si2/script-uep-windows.ps1 +++ b/pymuonsuite/test/test_data/Si2/script-uep-windows.ps1 @@ -1,4 +1,4 @@ -$Target="muon-airss-out-uep/uep" +$Target=$args[0] $SubFolders = Get-ChildItem -Path $Target -Directory diff --git a/pymuonsuite/test/test_data/Si8/Si8-invalid-line.yaml b/pymuonsuite/test/test_data/Si8/Si8-invalid-line.yaml new file mode 100644 index 00000000..4572204a --- /dev/null +++ b/pymuonsuite/test/test_data/Si8/Si8-invalid-line.yaml @@ -0,0 +1,2 @@ +chden_seed: Si8 +line_plots: [[0, 1, 5, 0]] \ No newline at end of file diff --git a/pymuonsuite/test/test_data/Si8/Si8-invalid-plane.yaml b/pymuonsuite/test/test_data/Si8/Si8-invalid-plane.yaml new file mode 100644 index 00000000..dbfc01ee --- /dev/null +++ b/pymuonsuite/test/test_data/Si8/Si8-invalid-plane.yaml @@ -0,0 +1,2 @@ +chden_seed: Si8 +plane_plots: [[0, 1, 2, 5, 5, 0]] \ No newline at end of file diff --git a/pymuonsuite/test/test_data/Si8/Si8.castep b/pymuonsuite/test/test_data/Si8/Si8.castep new file mode 100644 index 00000000..0113dd7d --- /dev/null +++ b/pymuonsuite/test/test_data/Si8/Si8.castep @@ -0,0 +1,925 @@ + +-------------------------------------------------+ + | | + | CCC AA SSS TTTTT EEEEE PPPP | + | C A A S T E P P | + | C AAAA SS T EEE PPPP | + | C A A S T E P | + | CCC A A SSS T EEEEE P | + | | + +-------------------------------------------------+ + | | + | Welcome to Academic Release CASTEP version 18.1 | + | Ab Initio Total Energy Program | + | | + | Authors: | + | M. Segall, M. Probert, C. Pickard, P. Hasnip, | + | S. Clark, K. Refson, J. R. Yates, M. Payne | + | | + | Contributors: | + | P. Lindan, P. Haynes, J. White, V. Milman, | + | N. Govind, M. Gibson, P. Tulip, V. Cocula, | + | B. Montanari, D. Quigley, M. Glover, | + | L. Bernasconi, A. Perlov, M. Plummer, | + | E. McNellis, J. Meyer, J. Gale, D. Jochym | + | J. Aarons, B. Walker, R. Gillen, D. Jones | + | T. Green, I. J. Bush, C. J. Armstrong, | + | E. J. Higgins, E. L. Brown, M. S. McFly, | + | J. Wilkins, B-C. Shih, P. J. P. Byrne | + | | + | Copyright (c) 2000 - 2017 | + | | + | Distributed under the terms of an | + | Agreement between the United Kingdom | + | Car-Parrinello (UKCP) Consortium, | + | Daresbury Laboratory and Accelrys, Inc. | + | | + | Please cite | + | | + | "First principles methods using CASTEP" | + | | + | Zeitschrift fuer Kristallographie | + | 220(5-6) pp. 567-570 (2005) | + | | + | S. J. Clark, M. D. Segall, C. J. Pickard, | + | P. J. Hasnip, M. J. Probert, K. Refson, | + | M. C. Payne | + | | + | in all publications arising from | + | your use of CASTEP | + | | + +-------------------------------------------------+ + + + Compiled for linux_x86_64_ifort17 on Wed, 28 Feb 2018 17:00:19 +0000 + from code version baee3ec33e17+ Mon, 11 Dec 2017 11:05:17 +0000 + Compiler: Intel Fortran 17.0.2.174; Optimisation: fast + MATHLIBS: Intel MKL(2017.0.2) (LAPACK version 3.7.0) + FFT Lib : mkl + Fundamental constants values: CODATA 2014 + + Run started: Mon, 06 Sep 2021 11:25:23 +0100 + + Atomic calculation performed for Si: 1s2 2s2 2p6 3s2 3p2 + + Converged in 54 iterations to an ae energy of -7886.857 eV + + ============================================================ + | Pseudopotential Report - Date of generation 6-09-2021 | + ------------------------------------------------------------ + | Element: Si Ionic charge: 4.00 Level of theory: PBE | + | Atomic Solver: Koelling-Harmon | + | | + | Reference Electronic Structure | + | Orbital Occupation Energy | + | 3s 2.000 -0.397 | + | 3p 2.000 -0.150 | + | | + | Pseudopotential Definition | + | Beta l e Rc scheme norm | + | 1 0 -0.397 1.797 qc 0 | + | 2 0 0.250 1.797 qc 0 | + | 3 1 -0.150 1.797 qc 0 | + | 4 1 0.250 1.797 qc 0 | + | 5 2 0.000 1.797 qc 0 | + | 6 2 0.250 1.797 qc 0 | + | loc 3 0.000 1.797 pn 0 | + | | + | Augmentation charge Rinner = 1.255 | + | Partial core correction Rc = 1.255 | + ------------------------------------------------------------ + | "3|1.8|5|6|7|30:31:32" | + ------------------------------------------------------------ + | Author: Chris J. Pickard, Cambridge University | + ============================================================ + + Pseudo atomic calculation performed for Si 3s2 3p2 + + Converged in 23 iterations to a total energy of -165.0674 eV + + Calculation not parallelised. + + ************************************ Title ************************************ + + + ***************************** General Parameters ****************************** + + output verbosity : normal (1) + write checkpoint data to : Si.check + type of calculation : geometry optimization + stress calculation : off + density difference calculation : off + electron localisation func (ELF) calculation : off + Hirshfeld analysis : off + unlimited duration calculation + timing information : on + memory usage estimate : on + write extra output files : on + write final potential to formatted file : off + write final density to formatted file : on + write structure in CELL formatted file : on + write BibTeX reference list : on + write OTFG pseudopotential files : on + write electrostatic potential file : on + write bands file : on + checkpoint writing : both castep_bin and check files + + output length unit : A + output mass unit : amu + output time unit : ps + output charge unit : e + output spin unit : hbar/2 + output energy unit : eV + output force unit : eV/A + output velocity unit : A/ps + output pressure unit : GPa + output inv_length unit : 1/A + output frequency unit : cm-1 + output force constant unit : eV/A**2 + output volume unit : A**3 + output IR intensity unit : (D/A)**2/amu + output dipole unit : D + output efield unit : eV/A/e + output entropy unit : J/mol/K + + wavefunctions paging : none + random number generator seed : randomised (112523545) + data distribution : optimal for this architecture + optimization strategy : maximize speed(+++) + + *********************** Exchange-Correlation Parameters *********************** + + using functional : Perdew Burke Ernzerhof + relativistic treatment : Koelling-Harmon + DFT+D: Semi-empirical dispersion correction : off + + ************************* Pseudopotential Parameters ************************** + + pseudopotential representation : reciprocal space + representation : reciprocal space + spin-orbit coupling : off + + **************************** Basis Set Parameters ***************************** + + plane wave basis set cut-off : 450.0000 eV + size of standard grid : 1.7500 + size of fine gmax : 19.0188 1/A + finite basis set correction : automatic + number of sample energies : 3 + sample spacing : 5.0000 eV + + **************************** Electronic Parameters **************************** + + number of electrons : 32.00 + net charge of system : 0.000 + treating system as non-spin-polarized + number of bands : 20 + + ********************* Electronic Minimization Parameters ********************** + + Method: Treating system as metallic with density mixing treatment of electrons, + and number of SD steps : 1 + and number of CG steps : 4 + + total energy / atom convergence tol. : 0.1000E-08 eV + eigen-energy convergence tolerance : 0.5000E-09 eV + max force / atom convergence tol. : ignored + convergence tolerance window : 3 cycles + max. number of SCF cycles : 100 + number of fixed-spin iterations : 10 + smearing scheme : Gaussian + smearing width : 0.2000 eV + Fermi energy convergence tolerance : 0.2721E-13 eV + periodic dipole correction : NONE + + ************************** Density Mixing Parameters ************************** + + density-mixing scheme : Broyden + max. length of mixing history : 20 + charge density mixing amplitude : 0.8000 + cut-off energy for mixing : 450.0 eV + + *********************** Population Analysis Parameters ************************ + + Population analysis with cutoff : 3.000 A + Population analysis output : summary and pdos components + + ********************** Geometry Optimization Parameters *********************** + + optimization method : LBFGS + max. no. of LBFGS updates : unbounded + variable cell method : fixed basis quality + max. number of steps : 100 + estimated bulk modulus : 500.0 GPa + estimated : 1668. cm-1 + geom line minimiser : on + with line minimiser tolerance : 0.4000 + total energy convergence tolerance : 0.2000E-04 eV/atom + max ionic |force| tolerance : 0.5000E-01 eV/A + max ionic |displacement| tolerance : 0.1000E-02 A + max |stress component| tolerance : 0.1000 GPa + convergence tolerance window : 2 steps + backup results every : 3600 seconds + write geom trajectory file : on + + ******************************************************************************* + + + ------------------------------- + Unit Cell + ------------------------------- + Real Lattice(A) Reciprocal Lattice(1/A) + 5.3810000 0.0000000 0.0000000 1.167661272 0.000000000 0.000000000 + 0.0000000 5.3810000 0.0000000 0.000000000 1.167661272 0.000000000 + 0.0000000 0.0000000 5.3810000 0.000000000 0.000000000 1.167661272 + + Lattice parameters(A) Cell Angles + a = 5.381000 alpha = 90.000000 + b = 5.381000 beta = 90.000000 + c = 5.381000 gamma = 90.000000 + + Current cell volume = 155.807721 A**3 + density = 1.442059 AMU/A**3 + = 2.394596 g/cm^3 + + ------------------------------- + Cell Contents + ------------------------------- + Total number of ions in cell = 8 + Total number of species in cell = 1 + Max number of any one species = 8 + + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + x Element Atom Fractional coordinates of atoms x + x Number u v w x + x----------------------------------------------------------x + x Si 1 0.000000 0.000000 0.000000 x + x Si 2 0.750000 0.750000 0.250000 x + x Si 3 0.500000 0.000000 0.500000 x + x Si 4 0.750000 0.250000 0.750000 x + x Si 5 0.000000 0.500000 0.500000 x + x Si 6 0.250000 0.250000 0.250000 x + x Si 7 0.250000 0.750000 0.750000 x + x Si 8 0.500000 0.500000 0.000000 x + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + + + No user defined ionic velocities + + ------------------------------- + Details of Species + ------------------------------- + + Mass of species in AMU + Si 28.0855000 + + Electric Quadrupole Moment (Barn) + Si 1.0000000 No Isotope Defined + + Files used for pseudopotentials: + Si 3|1.8|5|6|7|30:31:32 + + ------------------------------- + k-Points For BZ Sampling + ------------------------------- + MP grid size for SCF calculation is 2 2 2 + with an offset of 0.000 0.000 0.000 + Number of kpoints used = 1 + + ------------------------------- + Symmetry and Constraints + ------------------------------- + + Cell is a supercell containing 4 primitive cells + Maximum deviation from symmetry = 0.00000 ANG + + Number of symmetry operations = 192 + Number of ionic constraints = 3 + Point group of crystal = 32: Oh, m-3m, 4/m -3 2/m + Space group of crystal = 227: Fd-3m, F 4d 2 3 -1d + + Set iprint > 1 for details on symmetry rotations/translations + + Centre of mass is constrained + Set iprint > 1 for details of linear ionic constraints + + Number of cell constraints= 5 + Cell constraints are: 1 1 1 0 0 0 + + External pressure/stress (GPa) + 0.00000 0.00000 0.00000 + 0.00000 0.00000 + 0.00000 + ++---------------- MEMORY AND SCRATCH DISK ESTIMATES PER PROCESS --------------+ +| Memory Disk | +| Baseline code, static data and system overhead 147.0 MB 0.0 MB | +| BLAS internal memory storage 0.0 MB 0.0 MB | +| Model and support data 96.5 MB 0.0 MB | +| Electronic energy minimisation requirements 18.1 MB 0.0 MB | +| Force calculation requirements 6.8 MB 0.0 MB | +| ----------------------------- | +| Approx. total storage required per process 261.6 MB 0.0 MB | +| | +| Requirements will fluctuate during execution and may exceed these estimates | ++-----------------------------------------------------------------------------+ +Calculating finite basis set correction with 3 cut-off energies. +Finite basis spacing too small - increasing from 5.000 eV to 5.500 eV. +Calculating total energy with cut-off of 439.000 eV. +------------------------------------------------------------------------ <-- SCF +SCF loop Energy Fermi Energy gain Timer <-- SCF + energy per atom (sec) <-- SCF +------------------------------------------------------------------------ <-- SCF +Initial -5.64101230E+001 0.00000000E+000 4.47 <-- SCF + 1 -1.26087137E+003 7.30782707E+000 1.50557656E+002 4.68 <-- SCF + 2 -1.35938629E+003 4.66581032E+000 1.23143640E+001 4.82 <-- SCF + 3 -1.36377374E+003 4.76579695E+000 5.48431567E-001 4.92 <-- SCF + 4 -1.36313460E+003 4.91722518E+000 -7.98919709E-002 5.16 <-- SCF + 5 -1.36310173E+003 5.01437495E+000 -4.10929548E-003 5.39 <-- SCF + 6 -1.36310836E+003 5.02981306E+000 8.29406823E-004 5.63 <-- SCF + 7 -1.36310970E+003 5.04087673E+000 1.67179288E-004 5.85 <-- SCF + 8 -1.36310971E+003 5.04130088E+000 1.52437545E-006 6.10 <-- SCF + 9 -1.36310971E+003 5.04144672E+000 1.03787821E-007 6.32 <-- SCF + 10 -1.36310971E+003 5.04145497E+000 1.54362213E-009 6.50 <-- SCF + 11 -1.36310971E+003 5.04146302E+000 -1.02958090E-011 6.68 <-- SCF + 12 -1.36310971E+003 5.04145707E+000 1.25894059E-010 6.85 <-- SCF +------------------------------------------------------------------------ <-- SCF + +Final energy, E = -1363.109714972 eV +Final free energy (E-TS) = -1363.109714972 eV +(energies not corrected for finite basis set) + +NB est. 0K energy (E-0.5TS) = -1363.109714972 eV + +Calculating total energy with cut-off of 444.500 eV. +------------------------------------------------------------------------ <-- SCF +SCF loop Energy Fermi Energy gain Timer <-- SCF + energy per atom (sec) <-- SCF +------------------------------------------------------------------------ <-- SCF +Initial -1.36310971E+003 0.00000000E+000 7.11 <-- SCF + 1 -1.36310978E+003 5.04145634E+000 7.60888708E-006 7.23 <-- SCF + 2 -1.36310978E+003 5.04145634E+000 2.13360099E-009 7.44 <-- SCF + 3 -1.36310978E+003 5.04145364E+000 1.09765892E-008 7.61 <-- SCF + 4 -1.36310978E+003 5.04145382E+000 4.52193867E-010 7.78 <-- SCF + 5 -1.36310978E+003 5.04145384E+000 1.62412762E-011 7.96 <-- SCF +------------------------------------------------------------------------ <-- SCF + +Final energy, E = -1363.109775952 eV +Final free energy (E-TS) = -1363.109775952 eV +(energies not corrected for finite basis set) + +NB est. 0K energy (E-0.5TS) = -1363.109775952 eV + +Calculating total energy with cut-off of 450.000 eV. +------------------------------------------------------------------------ <-- SCF +SCF loop Energy Fermi Energy gain Timer <-- SCF + energy per atom (sec) <-- SCF +------------------------------------------------------------------------ <-- SCF +Initial -1.36310978E+003 0.00000000E+000 8.21 <-- SCF + 1 -1.36310985E+003 5.04145272E+000 9.67300632E-006 8.34 <-- SCF + 2 -1.36310985E+003 5.04145272E+000 2.84176414E-009 8.54 <-- SCF + 3 -1.36310985E+003 5.04144793E+000 1.36981147E-008 8.72 <-- SCF + 4 -1.36310985E+003 5.04144740E+000 5.93072437E-010 8.90 <-- SCF + 5 -1.36310985E+003 5.04144750E+000 1.82472672E-011 9.07 <-- SCF +------------------------------------------------------------------------ <-- SCF + +Final energy, E = -1363.109853474 eV +Final free energy (E-TS) = -1363.109853474 eV +(energies not corrected for finite basis set) + +NB est. 0K energy (E-0.5TS) = -1363.109853474 eV + + For future reference: finite basis dEtot/dlog(Ecut) = -0.004949eV + Total energy corrected for finite basis set = -1363.109854 eV + ++---------------- MEMORY AND SCRATCH DISK ESTIMATES PER PROCESS --------------+ +| Memory Disk | +| Model and support data 107.3 MB 0.0 MB | +| Electronic energy minimisation requirements 18.1 MB 0.0 MB | +| Geometry minimisation requirements 20.1 MB 0.0 MB | +| ----------------------------- | +| Approx. total storage required per process 145.5 MB 0.0 MB | +| | +| Requirements will fluctuate during execution and may exceed these estimates | ++-----------------------------------------------------------------------------+ + + + *********** Symmetrised Stress Tensor *********** + * * + * Cartesian components (GPa) * + * --------------------------------------------- * + * x y z * + * * + * x -5.177024 0.000000 -0.000000 * + * y 0.000000 -5.177024 0.000000 * + * z -0.000000 0.000000 -5.177024 * + * * + * Pressure: 5.1770 * + * * + ************************************************* + LBFGS: finished iteration 0 with enthalpy= -1.36310985E+003 eV + + +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS + | Parameter | value | tolerance | units | OK? | <-- LBFGS + +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS + | dE/ion | 0.000000E+000 | 2.000000E-005 | eV | No | <-- LBFGS + | Smax | 5.177024E+000 | 1.000000E-001 | GPa | No | <-- LBFGS + +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS + + +================================================================================ + Starting LBFGS iteration 1 ... +================================================================================ + + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | Step | lambda | F.delta' | enthalpy | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | previous | 0.000000 | 0.320456 | -1363.109854 | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + + +-------------------------------------------------------------------------------- + LBFGS: starting iteration 1 with trial guess (lambda= 1.000000) +-------------------------------------------------------------------------------- + ++---------------- MEMORY AND SCRATCH DISK ESTIMATES PER PROCESS --------------+ +| Memory Disk | +| Model and support data 107.4 MB 0.0 MB | +| Electronic energy minimisation requirements 18.3 MB 0.0 MB | +| Geometry minimisation requirements 20.2 MB 0.0 MB | +| ----------------------------- | +| Approx. total storage required per process 145.9 MB 0.0 MB | +| | +| Requirements will fluctuate during execution and may exceed these estimates | ++-----------------------------------------------------------------------------+ + + + ------------------------------- + Unit Cell + ------------------------------- + Real Lattice(A) Reciprocal Lattice(1/A) + 5.3995717 0.0000000 0.0000000 1.163645127 -0.000000000 -0.000000000 + 0.0000000 5.3995717 -0.0000000 -0.000000000 1.163645127 0.000000000 + 0.0000000 -0.0000000 5.3995717 -0.000000000 0.000000000 1.163645127 + + Lattice parameters(A) Cell Angles + a = 5.399572 alpha = 90.000000 + b = 5.399572 beta = 90.000000 + c = 5.399572 gamma = 90.000000 + + Current cell volume = 157.426536 A**3 + +------------------------------------------------------------------------ <-- SCF +SCF loop Energy Fermi Energy gain Timer <-- SCF + energy per atom (sec) <-- SCF +------------------------------------------------------------------------ <-- SCF +Initial -1.36314744E+003 0.00000000E+000 12.34 <-- SCF + 1 -1.36315844E+003 4.95156616E+000 1.37486053E-003 12.47 <-- SCF + 2 -1.36315851E+003 4.95155282E+000 9.35306807E-006 12.73 <-- SCF + 3 -1.36315662E+003 4.95776926E+000 -2.35941488E-004 12.95 <-- SCF + 4 -1.36315648E+003 4.96110080E+000 -1.85388820E-005 13.16 <-- SCF + 5 -1.36315648E+003 4.96155240E+000 8.59711342E-007 13.41 <-- SCF + 6 -1.36315648E+003 4.96186437E+000 1.60128011E-007 13.62 <-- SCF + 7 -1.36315648E+003 4.96188331E+000 2.46968907E-009 13.81 <-- SCF + 8 -1.36315648E+003 4.96190061E+000 5.22137696E-010 13.99 <-- SCF + 9 -1.36315648E+003 4.96190086E+000 3.14916413E-011 14.16 <-- SCF +------------------------------------------------------------------------ <-- SCF + +Final energy, E = -1363.156484284 eV +Final free energy (E-TS) = -1363.156484284 eV +(energies not corrected for finite basis set) + +NB est. 0K energy (E-0.5TS) = -1363.156484284 eV + + + *********** Symmetrised Stress Tensor *********** + * * + * Cartesian components (GPa) * + * --------------------------------------------- * + * x y z * + * * + * x -4.061235 0.000000 0.000000 * + * y 0.000000 -4.061235 0.000000 * + * z 0.000000 0.000000 -4.061235 * + * * + * Pressure: 4.0612 * + * * + ************************************************* + + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | Step | lambda | F.delta' | enthalpy | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | previous | 0.000000 | 0.320456 | -1363.109854 | <-- min LBFGS + | trial step | 1.000000 | 0.253127 | -1363.156472 | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + + +-------------------------------------------------------------------------------- + LBFGS: improving iteration 1 with line minimization (lambda= 4.759574) +-------------------------------------------------------------------------------- + ++---------------- MEMORY AND SCRATCH DISK ESTIMATES PER PROCESS --------------+ +| Memory Disk | +| Model and support data 107.8 MB 0.0 MB | +| Electronic energy minimisation requirements 18.8 MB 0.0 MB | +| Geometry minimisation requirements 20.9 MB 0.0 MB | +| ----------------------------- | +| Approx. total storage required per process 147.5 MB 0.0 MB | +| | +| Requirements will fluctuate during execution and may exceed these estimates | ++-----------------------------------------------------------------------------+ + + + ------------------------------- + Unit Cell + ------------------------------- + Real Lattice(A) Reciprocal Lattice(1/A) + 5.4693934 0.0000000 0.0000000 1.148790150 -0.000000000 -0.000000000 + 0.0000000 5.4693934 -0.0000000 -0.000000000 1.148790150 0.000000000 + 0.0000000 -0.0000000 5.4693934 -0.000000000 0.000000000 1.148790150 + + Lattice parameters(A) Cell Angles + a = 5.469393 alpha = 90.000000 + b = 5.469393 beta = 90.000000 + c = 5.469393 gamma = 90.000000 + + Current cell volume = 163.612882 A**3 + +------------------------------------------------------------------------ <-- SCF +SCF loop Energy Fermi Energy gain Timer <-- SCF + energy per atom (sec) <-- SCF +------------------------------------------------------------------------ <-- SCF +Initial -1.36311283E+003 0.00000000E+000 17.37 <-- SCF + 1 -1.36326554E+003 4.62795268E+000 1.90884917E-002 17.50 <-- SCF + 2 -1.36326661E+003 4.62774625E+000 1.34437820E-004 17.77 <-- SCF + 3 -1.36324018E+003 4.65185039E+000 -3.30422824E-003 17.99 <-- SCF + 4 -1.36323803E+003 4.66500872E+000 -2.69161578E-004 18.22 <-- SCF + 5 -1.36323813E+003 4.66680663E+000 1.33542573E-005 18.47 <-- SCF + 6 -1.36323815E+003 4.66809170E+000 2.60192786E-006 18.69 <-- SCF + 7 -1.36323815E+003 4.66816703E+000 4.10755652E-008 18.92 <-- SCF + 8 -1.36323815E+003 4.66823094E+000 7.59506849E-009 19.12 <-- SCF + 9 -1.36323815E+003 4.66823522E+000 9.19855616E-011 19.30 <-- SCF + 10 -1.36323815E+003 4.66823439E+000 2.25492719E-011 19.47 <-- SCF + 11 -1.36323815E+003 4.66823444E+000 5.36542162E-012 19.65 <-- SCF +------------------------------------------------------------------------ <-- SCF + +Final energy, E = -1363.238153587 eV +Final free energy (E-TS) = -1363.238153587 eV +(energies not corrected for finite basis set) + +NB est. 0K energy (E-0.5TS) = -1363.238153587 eV + + + *********** Symmetrised Stress Tensor *********** + * * + * Cartesian components (GPa) * + * --------------------------------------------- * + * x y z * + * * + * x -0.296550 0.000000 0.000000 * + * y 0.000000 -0.296550 0.000000 * + * z 0.000000 0.000000 -0.296550 * + * * + * Pressure: 0.2966 * + * * + ************************************************* + + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | Step | lambda | F.delta' | enthalpy | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | previous | 0.000000 | 0.320456 | -1363.109854 | <-- min LBFGS + | trial step | 1.000000 | 0.253127 | -1363.156472 | <-- min LBFGS + | line step | 4.759574 | 0.018964 | -1363.238141 | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + + LBFGS: finished iteration 1 with enthalpy= -1.36323814E+003 eV + + +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS + | Parameter | value | tolerance | units | OK? | <-- LBFGS + +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS + | dE/ion | 1.603591E-002 | 2.000000E-005 | eV | No | <-- LBFGS + | Smax | 2.965505E-001 | 1.000000E-001 | GPa | No | <-- LBFGS + +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS + + +================================================================================ + Starting LBFGS iteration 2 ... +================================================================================ + + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | Step | lambda | F.delta' | enthalpy | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | previous | 0.000000 | 0.018964 | -1363.238141 | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + + +-------------------------------------------------------------------------------- + LBFGS: starting iteration 2 with trial guess (lambda= 1.000000) +-------------------------------------------------------------------------------- + + ------------------------------- + Unit Cell + ------------------------------- + Real Lattice(A) Reciprocal Lattice(1/A) + 5.4749536 0.0000000 0.0000000 1.147623490 -0.000000000 -0.000000000 + 0.0000000 5.4749536 -0.0000000 -0.000000000 1.147623490 0.000000000 + 0.0000000 -0.0000000 5.4749536 -0.000000000 0.000000000 1.147623490 + + Lattice parameters(A) Cell Angles + a = 5.474954 alpha = 90.000000 + b = 5.474954 beta = 90.000000 + c = 5.474954 gamma = 90.000000 + + Current cell volume = 164.112370 A**3 + +------------------------------------------------------------------------ <-- SCF +SCF loop Energy Fermi Energy gain Timer <-- SCF + energy per atom (sec) <-- SCF +------------------------------------------------------------------------ <-- SCF +Initial -1.36323784E+003 0.00000000E+000 22.87 <-- SCF + 1 -1.36323882E+003 4.64196095E+000 1.21622452E-004 23.00 <-- SCF + 2 -1.36323882E+003 4.64195965E+000 8.22711951E-007 23.26 <-- SCF + 3 -1.36323866E+003 4.64389061E+000 -2.08140999E-005 23.47 <-- SCF + 4 -1.36323864E+003 4.64494525E+000 -1.70615912E-006 23.70 <-- SCF + 5 -1.36323864E+003 4.64508950E+000 8.51569025E-008 23.94 <-- SCF + 6 -1.36323864E+003 4.64519280E+000 1.66869446E-008 24.16 <-- SCF + 7 -1.36323864E+003 4.64519906E+000 2.66893473E-010 24.34 <-- SCF + 8 -1.36323864E+003 4.64520368E+000 6.32249682E-011 24.52 <-- SCF +------------------------------------------------------------------------ <-- SCF + +Final energy, E = -1363.238642637 eV +Final free energy (E-TS) = -1363.238642637 eV +(energies not corrected for finite basis set) + +NB est. 0K energy (E-0.5TS) = -1363.238642637 eV + + + *********** Symmetrised Stress Tensor *********** + * * + * Cartesian components (GPa) * + * --------------------------------------------- * + * x y z * + * * + * x -0.024309 -0.000000 -0.000000 * + * y -0.000000 -0.024309 -0.000000 * + * z -0.000000 -0.000000 -0.024309 * + * * + * Pressure: 0.0243 * + * * + ************************************************* + + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | Step | lambda | F.delta' | enthalpy | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | previous | 0.000000 | 0.018964 | -1363.238141 | <-- min LBFGS + | trial step | 1.000000 | 0.001558 | -1363.238640 | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + + LBFGS: finished iteration 2 with enthalpy= -1.36323864E+003 eV + + +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS + | Parameter | value | tolerance | units | OK? | <-- LBFGS + +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS + | dE/ion | 6.238857E-005 | 2.000000E-005 | eV | No | <-- LBFGS + | Smax | 2.430886E-002 | 1.000000E-001 | GPa | Yes | <-- LBFGS + +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS + + +================================================================================ + Starting LBFGS iteration 3 ... +================================================================================ + + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | Step | lambda | F.delta' | enthalpy | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | previous | 0.000000 | 0.001558 | -1363.238640 | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + + +-------------------------------------------------------------------------------- + LBFGS: starting iteration 3 with trial guess (lambda= 1.000000) +-------------------------------------------------------------------------------- + ++---------------- MEMORY AND SCRATCH DISK ESTIMATES PER PROCESS --------------+ +| Memory Disk | +| Model and support data 107.8 MB 0.0 MB | +| Electronic energy minimisation requirements 18.9 MB 0.0 MB | +| Geometry minimisation requirements 20.9 MB 0.0 MB | +| ----------------------------- | +| Approx. total storage required per process 147.6 MB 0.0 MB | +| | +| Requirements will fluctuate during execution and may exceed these estimates | ++-----------------------------------------------------------------------------+ + + + ------------------------------- + Unit Cell + ------------------------------- + Real Lattice(A) Reciprocal Lattice(1/A) + 5.4754511 0.0000000 0.0000000 1.147519202 -0.000000000 -0.000000000 + 0.0000000 5.4754511 -0.0000000 -0.000000000 1.147519202 0.000000000 + 0.0000000 -0.0000000 5.4754511 -0.000000000 0.000000000 1.147519202 + + Lattice parameters(A) Cell Angles + a = 5.475451 alpha = 90.000000 + b = 5.475451 beta = 90.000000 + c = 5.475451 gamma = 90.000000 + + Current cell volume = 164.157119 A**3 + +------------------------------------------------------------------------ <-- SCF +SCF loop Energy Fermi Energy gain Timer <-- SCF + energy per atom (sec) <-- SCF +------------------------------------------------------------------------ <-- SCF +Initial -1.36323864E+003 0.00000000E+000 27.72 <-- SCF + 1 -1.36323865E+003 4.64285521E+000 1.46970545E-006 27.86 <-- SCF + 2 -1.36323865E+003 4.64285520E+000 7.45718682E-009 28.12 <-- SCF + 3 -1.36323865E+003 4.64302739E+000 -1.65330754E-007 28.34 <-- SCF + 4 -1.36323865E+003 4.64312213E+000 -1.37143802E-008 28.56 <-- SCF + 5 -1.36323865E+003 4.64313484E+000 6.68260845E-010 28.73 <-- SCF + 6 -1.36323865E+003 4.64314455E+000 1.38969254E-010 28.91 <-- SCF +------------------------------------------------------------------------ <-- SCF + +Final energy, E = -1363.238649135 eV +Final free energy (E-TS) = -1363.238649135 eV +(energies not corrected for finite basis set) + +NB est. 0K energy (E-0.5TS) = -1363.238649135 eV + + + *********** Symmetrised Stress Tensor *********** + * * + * Cartesian components (GPa) * + * --------------------------------------------- * + * x y z * + * * + * x -0.000125 0.000000 0.000000 * + * y 0.000000 -0.000125 0.000000 * + * z 0.000000 0.000000 -0.000125 * + * * + * Pressure: 0.0001 * + * * + ************************************************* + + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | Step | lambda | F.delta' | enthalpy | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | previous | 0.000000 | 0.001558 | -1363.238640 | <-- min LBFGS + | trial step | 1.000000 | 8.002E-006 | -1363.238636 | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + + LBFGS: finished iteration 3 with enthalpy= -1.36323864E+003 eV + + +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS + | Parameter | value | tolerance | units | OK? | <-- LBFGS + +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS + | dE/ion | 4.633441E-007 | 2.000000E-005 | eV | Yes | <-- LBFGS + | Smax | 1.248549E-004 | 1.000000E-001 | GPa | Yes | <-- LBFGS + +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS + + LBFGS: Geometry optimization completed successfully. + +================================================================================ + LBFGS: Final Configuration: +================================================================================ + + ------------------------------- + Unit Cell + ------------------------------- + Real Lattice(A) Reciprocal Lattice(1/A) + 5.4754511 0.0000000 0.0000000 1.147519202 -0.000000000 -0.000000000 + 0.0000000 5.4754511 -0.0000000 -0.000000000 1.147519202 0.000000000 + 0.0000000 -0.0000000 5.4754511 -0.000000000 0.000000000 1.147519202 + + Lattice parameters(A) Cell Angles + a = 5.475451 alpha = 90.000000 + b = 5.475451 beta = 90.000000 + c = 5.475451 gamma = 90.000000 + + Current cell volume = 164.157119 A**3 + + LBFGS: Final Enthalpy = -1.36323864E+003 eV + LBFGS: Final bulk modulus = 89.15153 GPa + + ******************************** Symmetrised Forces ******************************** + * * + * Cartesian components (eV/A) * + * -------------------------------------------------------------------------------- * + * x y z * + * * + * Si 1 0.00000 0.00000 0.00000 * + * Si 2 0.00000 0.00000 0.00000 * + * Si 3 0.00000 0.00000 0.00000 * + * Si 4 0.00000 0.00000 0.00000 * + * Si 5 0.00000 0.00000 0.00000 * + * Si 6 0.00000 0.00000 0.00000 * + * Si 7 0.00000 0.00000 0.00000 * + * Si 8 0.00000 0.00000 0.00000 * + * * + ************************************************************************************ + + *********** Symmetrised Stress Tensor *********** + * * + * Cartesian components (GPa) * + * --------------------------------------------- * + * x y z * + * * + * x -0.000125 0.000000 0.000000 * + * y 0.000000 -0.000125 0.000000 * + * z 0.000000 0.000000 -0.000125 * + * * + * Pressure: 0.0001 * + * * + ************************************************* + + Pseudo atomic calculation performed for Si 3s2 3p2 + + Converged in 23 iterations to a total energy of -165.0674 eV + +Charge spilling parameter for spin component 1 = 0.85% + + Orbital Populations + Ion Atom Orbital Charge + ------------------------------------------- + Si 1 S 1.363 + Si 1 Px 0.879 + Si 1 Py 0.879 + Si 1 Pz 0.879 + Si 2 S 1.363 + Si 2 Px 0.879 + Si 2 Py 0.879 + Si 2 Pz 0.879 + Si 3 S 1.363 + Si 3 Px 0.879 + Si 3 Py 0.879 + Si 3 Pz 0.879 + Si 4 S 1.363 + Si 4 Px 0.879 + Si 4 Py 0.879 + Si 4 Pz 0.879 + Si 5 S 1.362 + Si 5 Px 0.879 + Si 5 Py 0.879 + Si 5 Pz 0.879 + Si 6 S 1.363 + Si 6 Px 0.879 + Si 6 Py 0.879 + Si 6 Pz 0.879 + Si 7 S 1.363 + Si 7 Px 0.879 + Si 7 Py 0.879 + Si 7 Pz 0.879 + Si 8 S 1.362 + Si 8 Px 0.879 + Si 8 Py 0.879 + Si 8 Pz 0.879 + ------------------------------------------- + Total: 32.000 + ------------------------------------------- + + Atomic Populations (Mulliken) + ----------------------------- +Species Ion s p d f Total Charge (e) +===================================================================== + Si 1 1.36 2.64 0.00 0.00 4.00 0.00 + Si 2 1.36 2.64 0.00 0.00 4.00 0.00 + Si 3 1.36 2.64 0.00 0.00 4.00 0.00 + Si 4 1.36 2.64 0.00 0.00 4.00 0.00 + Si 5 1.36 2.64 0.00 0.00 4.00 0.00 + Si 6 1.36 2.64 0.00 0.00 4.00 0.00 + Si 7 1.36 2.64 0.00 0.00 4.00 0.00 + Si 8 1.36 2.64 0.00 0.00 4.00 0.00 +===================================================================== + + Bond Population Length (A) +====================================================================== + Si 7 -- Si 8 0.74 2.37094 + Si 6 -- Si 8 0.74 2.37094 + Si 5 -- Si 7 0.74 2.37094 + Si 5 -- Si 6 0.74 2.37094 + Si 4 -- Si 8 0.74 2.37094 + Si 4 -- Si 5 0.74 2.37094 + Si 3 -- Si 7 0.74 2.37094 + Si 3 -- Si 6 0.74 2.37094 + Si 3 -- Si 4 0.74 2.37094 + Si 2 -- Si 8 0.74 2.37094 + Si 2 -- Si 5 0.74 2.37094 + Si 2 -- Si 3 0.74 2.37094 + Si 1 -- Si 7 0.74 2.37094 + Si 1 -- Si 6 0.74 2.37094 + Si 1 -- Si 4 0.74 2.37094 + Si 1 -- Si 2 0.74 2.37094 +====================================================================== + + +Writing analysis data to Si.castep_bin + +Writing model to Si.check + + A BibTeX formatted list of references used in this run has been written to + Si.bib + +Initialisation time = 3.71 s +Calculation time = 28.61 s +Finalisation time = 0.61 s +Total time = 32.92 s +Peak Memory Use = 416432 kB diff --git a/pymuonsuite/test/test_data/Si8/Si8.cell b/pymuonsuite/test/test_data/Si8/Si8.cell new file mode 100644 index 00000000..1d7666a9 --- /dev/null +++ b/pymuonsuite/test/test_data/Si8/Si8.cell @@ -0,0 +1,43 @@ +# CELL file written 11:14:42 (GMT-0.0) 17th February 2021 from run Si + +%BLOCK lattice_cart + ANG + 5.47538171155659 0.530767321973160E-35 -0.131324260787022E-34 + 0.530767321973160E-35 5.47538171155659 0.313104997179767E-35 + -0.131324260787022E-34 0.313104997179767E-35 5.47538171155659 +%ENDBLOCK lattice_cart + +%BLOCK cell_constraints + 1 1 1 + 0 0 0 +%ENDBLOCK cell_constraints + +%BLOCK positions_frac + Si 0.000000000000000 0.000000000000000 0.000000000000000 + Si 0.000000000000000 0.500000000000000 0.500000000000000 + Si 0.250000000000000 0.250000000000000 0.250000000000000 + Si 0.500000000000000 0.000000000000000 0.500000000000000 + Si 0.250000000000000 0.750000000000000 0.750000000000000 + Si 0.750000000000000 0.250000000000000 0.750000000000000 + Si 0.750000000000000 0.750000000000000 0.250000000000000 + Si 0.500000000000000 0.500000000000000 0.000000000000000 +%ENDBLOCK positions_frac + +FIX_COM : true + +%BLOCK species_pot + Si 3|1.8|5|6|7|30:31:32 +%ENDBLOCK species_pot + +SYMMETRY_TOL : 0.001000 + +%BLOCK symmetry_ops +# Symm. op. 1 E + 1.000000000000000 0.000000000000000 0.000000000000000 + 0.000000000000000 1.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 1.000000000000000 + 0.000000000000000 0.000000000000000 0.000000000000000 +%ENDBLOCK symmetry_ops + +kpoint_mp_grid : 2 2 2 + diff --git a/pymuonsuite/test/test_data/Si8/Si8.den_fmt b/pymuonsuite/test/test_data/Si8/Si8.den_fmt new file mode 100644 index 00000000..601153c5 --- /dev/null +++ b/pymuonsuite/test/test_data/Si8/Si8.den_fmt @@ -0,0 +1,46668 @@ + BEGIN header + + Real Lattice(A) Lattice parameters(A) Cell Angles + 5.4754511 0.0000000 0.0000000 a = 5.475451 alpha = 90.000000 + 0.0000000 5.4754511 -0.0000000 b = 5.475451 beta = 90.000000 + 0.0000000 -0.0000000 5.4754511 c = 5.475451 gamma = 90.000000 + + 1 ! nspins + 36 36 36 ! fine FFT grid along + END header: data is " charge" in units of electrons/grid_point * number + of grid_points + + 1 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index 00000000..d36d4408 --- /dev/null +++ b/pymuonsuite/test/test_data/Si8/Si8.yaml @@ -0,0 +1,2 @@ +line_plots: [[0, 1, 5], [[0, 0, 0], [0, 0, 1], 5], [[0, 0, 1], [0, 0, 0], 1, 5]] +plane_plots: [[0, 1, 2, 5, 5], [[0, 0, 0], [1, 0, 0], [0, 1, 0], 5, 5]] \ No newline at end of file diff --git a/pymuonsuite/test/test_data/YbCuAs2/YbCuAs2.castep b/pymuonsuite/test/test_data/YbCuAs2/YbCuAs2.castep new file mode 100644 index 00000000..38bff9cc --- /dev/null +++ b/pymuonsuite/test/test_data/YbCuAs2/YbCuAs2.castep @@ -0,0 +1,7970 @@ + +-------------------------------------------------+ + | | + | CCC AA SSS TTTTT EEEEE PPPP | + | C A A S T E P P | + | C AAAA SS T EEE PPPP | + | C A A S T E P | + | CCC A A SSS T EEEEE P | + | | + +-------------------------------------------------+ + | | + | Welcome to Academic Release CASTEP version 18.1 | + | Ab Initio Total Energy Program | + | | + | Authors: | + | M. Segall, M. Probert, C. Pickard, P. Hasnip, | + | S. Clark, K. Refson, J. R. Yates, M. Payne | + | | + | Contributors: | + | P. Lindan, P. Haynes, J. White, V. Milman, | + | N. Govind, M. Gibson, P. Tulip, V. Cocula, | + | B. Montanari, D. Quigley, M. Glover, | + | L. Bernasconi, A. Perlov, M. Plummer, | + | E. McNellis, J. Meyer, J. Gale, D. Jochym | + | J. Aarons, B. Walker, R. Gillen, D. Jones | + | T. Green, I. J. Bush, C. J. Armstrong, | + | E. J. Higgins, E. L. Brown, M. S. McFly, | + | J. Wilkins, B-C. Shih, P. J. P. Byrne | + | | + | Copyright (c) 2000 - 2017 | + | | + | Distributed under the terms of an | + | Agreement between the United Kingdom | + | Car-Parrinello (UKCP) Consortium, | + | Daresbury Laboratory and Accelrys, Inc. | + | | + | Please cite | + | | + | "First principles methods using CASTEP" | + | | + | Zeitschrift fuer Kristallographie | + | 220(5-6) pp. 567-570 (2005) | + | | + | S. J. Clark, M. D. Segall, C. J. Pickard, | + | P. J. Hasnip, M. J. Probert, K. Refson, | + | M. C. Payne | + | | + | in all publications arising from | + | your use of CASTEP | + | | + +-------------------------------------------------+ + + + Compiled for linux_x86_64_ifort17 on Wed, 28 Feb 2018 17:00:19 +0000 + from code version baee3ec33e17+ Mon, 11 Dec 2017 11:05:17 +0000 + Compiler: Intel Fortran 17.0.2.174; Optimisation: fast + MATHLIBS: Intel MKL(2017.0.2) (LAPACK version 3.7.0) + FFT Lib : mkl + Fundamental constants values: CODATA 2014 + + Run started: Tue, 28 Feb 2023 13:19:02 +0000 + +-------------------------------------------------+ + | | + | CCC AA SSS TTTTT EEEEE PPPP | + | C A A S T E P P | + | C AAAA SS T EEE PPPP | + | C A A S T E P | + | CCC A A SSS T EEEEE P | + | | + +-------------------------------------------------+ + | | + | Welcome to Academic Release CASTEP version 18.1 | + | Ab Initio Total Energy Program | + | | + | Authors: | + | M. Segall, M. Probert, C. Pickard, P. Hasnip, | + | S. Clark, K. Refson, J. R. Yates, M. Payne | + | | + | Contributors: | + | P. Lindan, P. Haynes, J. White, V. Milman, | + | N. Govind, M. Gibson, P. Tulip, V. Cocula, | + | B. Montanari, D. Quigley, M. Glover, | + | L. Bernasconi, A. Perlov, M. Plummer, | + | E. McNellis, J. Meyer, J. Gale, D. Jochym | + | J. Aarons, B. Walker, R. Gillen, D. Jones | + | T. Green, I. J. Bush, C. J. Armstrong, | + | E. J. Higgins, E. L. Brown, M. S. McFly, | + | J. Wilkins, B-C. Shih, P. J. P. Byrne | + | | + | Copyright (c) 2000 - 2017 | + | | + | Distributed under the terms of an | + | Agreement between the United Kingdom | + | Car-Parrinello (UKCP) Consortium, | + | Daresbury Laboratory and Accelrys, Inc. | + | | + | Please cite | + | | + | "First principles methods using CASTEP" | + | | + | Zeitschrift fuer Kristallographie | + | 220(5-6) pp. 567-570 (2005) | + | | + | S. J. Clark, M. D. Segall, C. J. Pickard, | + | P. J. Hasnip, M. J. Probert, K. Refson, | + | M. C. Payne | + | | + | in all publications arising from | + | your use of CASTEP | + | | + +-------------------------------------------------+ + + + Compiled for linux_x86_64_ifort17 on Wed, 28 Feb 2018 17:00:19 +0000 + from code version baee3ec33e17+ Mon, 11 Dec 2017 11:05:17 +0000 + Compiler: Intel Fortran 17.0.2.174; Optimisation: fast + MATHLIBS: Intel MKL(2017.0.2) (LAPACK version 3.7.0) + FFT Lib : mkl + Fundamental constants values: CODATA 2014 + + Run started: Tue, 28 Feb 2023 13:57:44 +0000 + + Atomic calculation performed for Cu: 1s2 2s2 2p6 3s2 3p6 3d10 4s1 + + Converged in 144 iterations to an ae energy of -45030.712 eV + + ============================================================ + | Pseudopotential Report - Date of generation 28-02-2023 | + ------------------------------------------------------------ + | Element: Cu Ionic charge: 11.00 Level of theory: PBE | + | Atomic Solver: Koelling-Harmon | + | | + | Reference Electronic Structure | + | Orbital Occupation Energy | + | 3d 10.000 -0.185 | + | 4s 1.000 -0.169 | + | | + | Pseudopotential Definition | + | Beta l e Rc scheme norm | + | 1 0 -0.169 1.996 qc 0 | + | 2 0 0.250 1.996 qc 0 | + | 3 1 0.000 1.996 qc 0 | + | 4 1 0.250 1.996 qc 0 | + | 5 2 -0.185 1.996 qc 0 | + | 6 2 0.250 1.996 qc 0 | + | loc 3 0.000 2.206 pn 0 | + | | + | Augmentation charge Rinner = 0.999 | + | Partial core correction Rc = 0.999 | + ------------------------------------------------------------ + | "3|2.2|2.0|1.0|10|12|13|40:41:32(qc=6)" | + ------------------------------------------------------------ + | Author: Chris J. Pickard, Cambridge University | + ============================================================ + + Atomic calculation performed for As: 1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p3 + + Converged in 83 iterations to an ae energy of -61519.639 eV + + ============================================================ + | Pseudopotential Report - Date of generation 28-02-2023 | + ------------------------------------------------------------ + | Element: As Ionic charge: 15.00 Level of theory: PBE | + | Atomic Solver: Koelling-Harmon | + | | + | Reference Electronic Structure | + | Orbital Occupation Energy | + | 3d 10.000 -1.494 | + | 4s 2.000 -0.533 | + | 4p 3.000 -0.191 | + | | + | Pseudopotential Definition | + | Beta l e Rc scheme norm | + | 1 0 -0.533 2.004 qc 0 | + | 2 0 0.250 2.004 qc 0 | + | 3 1 -0.191 2.004 qc 0 | + | 4 1 0.250 2.004 qc 0 | + | 5 2 -1.494 2.004 qc 0 | + | 6 2 0.250 2.004 qc 0 | + | loc 3 0.000 2.004 pn 0 | + | | + | Augmentation charge Rinner = 1.400 | + | Partial core correction Rc = 1.400 | + ------------------------------------------------------------ + | "3|2.0|10|12|13|40:41:32(qc=6)" | + ------------------------------------------------------------ + | Author: Chris J. Pickard, Cambridge University | + ============================================================ + + Atomic calculation performed for Yb: + 1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p6 4d10 4f13 5s2 5p6 6s2 + + Converged in 130 iterations to an ae energy of -382575.340 eV + + ============================================================ + | Pseudopotential Report - Date of generation 28-02-2023 | + ------------------------------------------------------------ + | Element: Yb Ionic charge: 24.00 Level of theory: PBE | + | Atomic Solver: Koelling-Harmon | + | | + | Reference Electronic Structure | + | Orbital Occupation Energy | + | 5s 2.000 -2.508 | + | 5p 6.000 -1.461 | + | 4f 13.000 -0.678 | + | 6s 2.000 -0.402 | + | | + | Pseudopotential Definition | + | Beta l e Rc scheme norm | + | 1 0 -2.508 2.103 qc 0 | + | 2 0 -0.402 2.103 qc 0 | + | 3 0 0.250 2.103 qc 0 | + | 4 1 -1.461 2.103 qc 0 | + | 5 1 0.250 2.103 qc 0 | + | 6 3 -0.678 2.103 qc 0 | + | 7 3 0.250 2.103 qc 0 | + | loc 2 0.000 2.103 pn 0 | + | | + | Augmentation charge Rinner = 1.469 | + | Partial core correction Rc = 1.469 | + ------------------------------------------------------------ + | "2|2.1|10|12|13|50U:60:51:43{4f13}(qc=6)" | + ------------------------------------------------------------ + | Author: Chris J. Pickard, Cambridge University | + ============================================================ + + Pseudo atomic calculation performed for Cu 3d10 4s1 + + Converged in 67 iterations to a total energy of -1676.9944 eV + + + Pseudo atomic calculation performed for As 3d10 4s2 4p3 + + Converged in 31 iterations to a total energy of -2957.8543 eV + + + Pseudo atomic calculation performed for Yb 4f13 5s2 5p6 6s2 + + Converged in 41 iterations to a total energy of -6377.4802 eV + + Calculation not parallelised. + + ************************************ Title ************************************ + + + ***************************** General Parameters ****************************** + + output verbosity : normal (1) + write checkpoint data to : YbCuAs2.check + type of calculation : geometry optimization + stress calculation : off + density difference calculation : off + electron localisation func (ELF) calculation : off + Hirshfeld analysis : off + unlimited duration calculation + timing information : on + memory usage estimate : on + write extra output files : on + write final potential to formatted file : off + write final density to formatted file : off + write structure in CELL formatted file : on + write BibTeX reference list : on + write OTFG pseudopotential files : on + write electrostatic potential file : on + write bands file : on + checkpoint writing : write castep_bin only + + output length unit : A + output mass unit : amu + output time unit : ps + output charge unit : e + output spin unit : hbar/2 + output energy unit : eV + output force unit : eV/A + output velocity unit : A/ps + output pressure unit : GPa + output inv_length unit : 1/A + output frequency unit : cm-1 + output force constant unit : eV/A**2 + output volume unit : A**3 + output IR intensity unit : (D/A)**2/amu + output dipole unit : D + output efield unit : eV/A/e + output entropy unit : J/mol/K + + wavefunctions paging : none + random number generator seed : randomised (135744748) + data distribution : optimal for this architecture + optimization strategy : maximize speed(+++) + + *********************** Exchange-Correlation Parameters *********************** + + using functional : Perdew Burke Ernzerhof + relativistic treatment : Koelling-Harmon + DFT+D: Semi-empirical dispersion correction : off + + ************************* Pseudopotential Parameters ************************** + + pseudopotential representation : reciprocal space + representation : reciprocal space + spin-orbit coupling : off + + **************************** Basis Set Parameters ***************************** + + plane wave basis set cut-off : 850.0000 eV + size of standard grid : 1.7500 + size of fine gmax : 26.1388 1/A + finite basis set correction : none + + **************************** Electronic Parameters **************************** + + number of electrons : 130.0 + net charge of system : 0.000 + treating system as non-spin-polarized + number of bands : 78 + + ********************* Electronic Minimization Parameters ********************** + + Method: Treating system as metallic with density mixing treatment of electrons, + and number of SD steps : 1 + and number of CG steps : 4 + + total energy / atom convergence tol. : 0.1000E-07 eV + eigen-energy convergence tolerance : 0.1231E-08 eV + max force / atom convergence tol. : ignored + convergence tolerance window : 3 cycles + max. number of SCF cycles : 200 + number of fixed-spin iterations : 10 + smearing scheme : Gaussian + smearing width : 0.2000 eV + Fermi energy convergence tolerance : 0.2721E-13 eV + periodic dipole correction : NONE + + ************************** Density Mixing Parameters ************************** + + density-mixing scheme : Pulay + max. length of mixing history : 20 + charge density mixing amplitude : 0.8000 + cut-off energy for mixing : 850.0 eV + + *********************** Population Analysis Parameters ************************ + + Population analysis with cutoff : 3.000 A + Population analysis output : summary and pdos components + + ********************** Geometry Optimization Parameters *********************** + + optimization method : LBFGS + max. no. of LBFGS updates : unbounded + variable cell method : fixed basis quality + max. number of steps : 200 + estimated bulk modulus : 500.0 GPa + estimated : 1668. cm-1 + geom line minimiser : on + with line minimiser tolerance : 0.4000 + total energy convergence tolerance : 0.2000E-04 eV/atom + max ionic |force| tolerance : 0.5000E-01 eV/A + max ionic |displacement| tolerance : 0.1000E-02 A + max |stress component| tolerance : 0.1000 GPa + convergence tolerance window : 2 steps + backup results every : 3600 seconds + write geom trajectory file : on + + ******************************************************************************* + + + ------------------------------- + Unit Cell + ------------------------------- + Real Lattice(A) Reciprocal Lattice(1/A) + 3.8420000 0.0000000 0.0000000 1.635394406 0.000000000 0.000000000 + 0.0000000 3.8420000 0.0000000 0.000000000 1.635394406 0.000000000 + 0.0000000 0.0000000 9.7430000 0.000000000 0.000000000 0.644892262 + + Lattice parameters(A) Cell Angles + a = 3.842000 alpha = 90.000000 + b = 3.842000 beta = 90.000000 + c = 9.743000 gamma = 90.000000 + + Current cell volume = 143.816072 A**3 + density = 5.373936 AMU/A**3 + = 8.923631 g/cm^3 + + ------------------------------- + Cell Contents + ------------------------------- + Total number of ions in cell = 8 + Total number of species in cell = 3 + Max number of any one species = 4 + + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + x Element Atom Fractional coordinates of atoms x + x Number u v w x + x----------------------------------------------------------x + x Cu 1 0.750000 0.250000 0.500000 x + x Cu 2 0.250000 0.750000 0.500000 x + x As 1 0.750000 0.250000 0.000000 x + x As 2 0.250000 0.750000 0.000000 x + x As 3 0.750000 0.750000 0.334840 x + x As 4 0.250000 0.250000 0.665160 x + x Yb 1 0.250000 0.250000 0.236240 x + x Yb 2 0.750000 0.750000 0.763760 x + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + + + No user defined ionic velocities + + ------------------------------- + Details of Species + ------------------------------- + + Mass of species in AMU + Cu 63.5460000 + As 74.9216000 + Yb 173.0400000 + + Electric Quadrupole Moment (Barn) + Cu -0.2200000 Isotope 63 + As 0.3140000 Isotope 75 + Yb 2.8000000 Isotope173 + + Files used for pseudopotentials: + Cu 3|2.2|2.0|1.0|10|12|13|40:41:32(qc=6) + As 3|2.0|10|12|13|40:41:32(qc=6) + Yb 2|2.1|10|12|13|50U:60:51:43{4f13}(qc=6) + + ------------------------------- + k-Points For BZ Sampling + ------------------------------- + MP grid size for SCF calculation is 21 21 9 + with an offset of 0.000 0.000 0.000 + Number of kpoints used = 330 + + ------------------------------- + Symmetry and Constraints + ------------------------------- + + Maximum deviation from symmetry = 0.00000 ANG + + Number of symmetry operations = 16 + Number of ionic constraints = 3 + Point group of crystal = 15: D4h, 4/mmm, 4/m 2/m 2/m + Space group of crystal = 129: P4/nmm, P 4ab 2ab -1ab + + Set iprint > 1 for details on symmetry rotations/translations + + Centre of mass is constrained + Set iprint > 1 for details of linear ionic constraints + + Number of cell constraints= 6 + Cell constraints are: 0 0 0 0 0 0 + + External pressure/stress (GPa) + 0.00000 0.00000 0.00000 + 0.00000 0.00000 + 0.00000 + ++---------------- MEMORY AND SCRATCH DISK ESTIMATES PER PROCESS --------------+ +| Memory Disk | +| Baseline code, static data and system overhead 104.0 MB 0.0 MB | +| BLAS internal memory storage 0.0 MB 0.0 MB | +| Model and support data 4182.3 MB 0.0 MB | +| Electronic energy minimisation requirements 6582.5 MB 0.0 MB | +| Force calculation requirements 13.4 MB 0.0 MB | +| ----------------------------- | +| Approx. total storage required per process 10868.8 MB 0.0 MB | +| | +| Requirements will fluctuate during execution and may exceed these estimates | ++-----------------------------------------------------------------------------+ +Calculating total energy with cut-off of 850.000 eV. +------------------------------------------------------------------------ <-- SCF +SCF loop Energy Fermi Energy gain Timer <-- SCF + energy per atom (sec) <-- SCF +------------------------------------------------------------------------ <-- SCF +Initial -2.81702316E+004 0.00000000E+000 55.96 <-- SCF + 1 -2.74973656E+004 1.04992863E+001 -8.41082517E+001 1023.55 <-- SCF + 2 -2.79906953E+004 8.74137494E+000 6.16662139E+001 1655.60 <-- SCF + 3 -2.80169977E+004 8.59363850E+000 3.28780666E+000 2364.72 <-- SCF + 4 -2.80175648E+004 8.58108570E+000 7.08797912E-002 3086.26 <-- SCF + 5 -2.83570556E+004 1.38830967E+001 4.24363573E+001 3917.75 <-- SCF + 6 -2.83606235E+004 1.38291535E+001 4.45984715E-001 4683.14 <-- SCF + 7 -2.81137139E+004 6.28399150E+000 -3.08637031E+001 5705.52 <-- SCF + +-------------------------------------------------+ + | | + | CCC AA SSS TTTTT EEEEE PPPP | + | C A A S T E P P | + | C AAAA SS T EEE PPPP | + | C A A S T E P | + | CCC A A SSS T EEEEE P | + | | + +-------------------------------------------------+ + | | + | Welcome to Academic Release CASTEP version 18.1 | + | Ab Initio Total Energy Program | + | | + | Authors: | + | M. Segall, M. Probert, C. Pickard, P. Hasnip, | + | S. Clark, K. Refson, J. R. Yates, M. Payne | + | | + | Contributors: | + | P. Lindan, P. Haynes, J. White, V. Milman, | + | N. Govind, M. Gibson, P. Tulip, V. Cocula, | + | B. Montanari, D. Quigley, M. Glover, | + | L. Bernasconi, A. Perlov, M. Plummer, | + | E. McNellis, J. Meyer, J. Gale, D. Jochym | + | J. Aarons, B. Walker, R. Gillen, D. Jones | + | T. Green, I. J. Bush, C. J. Armstrong, | + | E. J. Higgins, E. L. Brown, M. S. McFly, | + | J. Wilkins, B-C. Shih, P. J. P. Byrne | + | | + | Copyright (c) 2000 - 2017 | + | | + | Distributed under the terms of an | + | Agreement between the United Kingdom | + | Car-Parrinello (UKCP) Consortium, | + | Daresbury Laboratory and Accelrys, Inc. | + | | + | Please cite | + | | + | "First principles methods using CASTEP" | + | | + | Zeitschrift fuer Kristallographie | + | 220(5-6) pp. 567-570 (2005) | + | | + | S. J. Clark, M. D. Segall, C. J. Pickard, | + | P. J. Hasnip, M. J. Probert, K. Refson, | + | M. C. Payne | + | | + | in all publications arising from | + | your use of CASTEP | + | | + +-------------------------------------------------+ + + + Compiled for linux_x86_64_ifort17 on Wed, 28 Feb 2018 17:00:19 +0000 + from code version baee3ec33e17+ Mon, 11 Dec 2017 11:05:17 +0000 + Compiler: Intel Fortran 17.0.2.174; Optimisation: fast + MATHLIBS: Intel MKL(2017.0.2) (LAPACK version 3.7.0) + FFT Lib : mkl + Fundamental constants values: CODATA 2014 + + Run started: Tue, 28 Feb 2023 15:39:59 +0000 + + Atomic calculation performed for Cu: 1s2 2s2 2p6 3s2 3p6 3d10 4s1 + + Converged in 144 iterations to an ae energy of -45030.712 eV + + ============================================================ + | Pseudopotential Report - Date of generation 28-02-2023 | + ------------------------------------------------------------ + | Element: Cu Ionic charge: 11.00 Level of theory: PBE | + | Atomic Solver: Koelling-Harmon | + | | + | Reference Electronic Structure | + | Orbital Occupation Energy | + | 3d 10.000 -0.185 | + | 4s 1.000 -0.169 | + | | + | Pseudopotential Definition | + | Beta l e Rc scheme norm | + | 1 0 -0.169 1.996 qc 0 | + | 2 0 0.250 1.996 qc 0 | + | 3 1 0.000 1.996 qc 0 | + | 4 1 0.250 1.996 qc 0 | + | 5 2 -0.185 1.996 qc 0 | + | 6 2 0.250 1.996 qc 0 | + | loc 3 0.000 2.206 pn 0 | + | | + | Augmentation charge Rinner = 0.999 | + | Partial core correction Rc = 0.999 | + ------------------------------------------------------------ + | "3|2.2|2.0|1.0|10|12|13|40:41:32(qc=6)" | + ------------------------------------------------------------ + | Author: Chris J. Pickard, Cambridge University | + ============================================================ + + Atomic calculation performed for As: 1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p3 + + Converged in 83 iterations to an ae energy of -61519.639 eV + + ============================================================ + | Pseudopotential Report - Date of generation 28-02-2023 | + ------------------------------------------------------------ + | Element: As Ionic charge: 15.00 Level of theory: PBE | + | Atomic Solver: Koelling-Harmon | + | | + | Reference Electronic Structure | + | Orbital Occupation Energy | + | 3d 10.000 -1.494 | + | 4s 2.000 -0.533 | + | 4p 3.000 -0.191 | + | | + | Pseudopotential Definition | + | Beta l e Rc scheme norm | + | 1 0 -0.533 2.004 qc 0 | + | 2 0 0.250 2.004 qc 0 | + | 3 1 -0.191 2.004 qc 0 | + | 4 1 0.250 2.004 qc 0 | + | 5 2 -1.494 2.004 qc 0 | + | 6 2 0.250 2.004 qc 0 | + | loc 3 0.000 2.004 pn 0 | + | | + | Augmentation charge Rinner = 1.400 | + | Partial core correction Rc = 1.400 | + ------------------------------------------------------------ + | "3|2.0|10|12|13|40:41:32(qc=6)" | + ------------------------------------------------------------ + | Author: Chris J. Pickard, Cambridge University | + ============================================================ + + Atomic calculation performed for Yb: + 1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p6 4d10 4f13 5s2 5p6 6s2 + + Converged in 133 iterations to an ae energy of -382575.340 eV + + ============================================================ + | Pseudopotential Report - Date of generation 28-02-2023 | + ------------------------------------------------------------ + | Element: Yb Ionic charge: 24.00 Level of theory: PBE | + | Atomic Solver: Koelling-Harmon | + | | + | Reference Electronic Structure | + | Orbital Occupation Energy | + | 5s 2.000 -2.508 | + | 5p 6.000 -1.461 | + | 4f 13.000 -0.678 | + | 6s 2.000 -0.402 | + | | + | Pseudopotential Definition | + | Beta l e Rc scheme norm | + | 1 0 -2.508 2.103 qc 0 | + | 2 0 -0.402 2.103 qc 0 | + | 3 0 0.250 2.103 qc 0 | + | 4 1 -1.461 2.103 qc 0 | + | 5 1 0.250 2.103 qc 0 | + | 6 3 -0.678 2.103 qc 0 | + | 7 3 0.250 2.103 qc 0 | + | loc 2 0.000 2.103 pn 0 | + | | + | Augmentation charge Rinner = 1.469 | + | Partial core correction Rc = 1.469 | + ------------------------------------------------------------ + | "2|2.1|10|12|13|50U:60:51:43{4f13}(qc=6)" | + ------------------------------------------------------------ + | Author: Chris J. Pickard, Cambridge University | + ============================================================ + + Pseudo atomic calculation performed for Cu 3d10 4s1 + + Converged in 67 iterations to a total energy of -1676.9945 eV + + + Pseudo atomic calculation performed for As 3d10 4s2 4p3 + + Converged in 31 iterations to a total energy of -2957.8543 eV + + + Pseudo atomic calculation performed for Yb 4f13 5s2 5p6 6s2 + + Converged in 41 iterations to a total energy of -6377.4800 eV + + Calculation not parallelised. + + ************************************ Title ************************************ + + + ***************************** General Parameters ****************************** + + output verbosity : normal (1) + write checkpoint data to : YbCuAs2.check + type of calculation : geometry optimization + stress calculation : off + density difference calculation : off + electron localisation func (ELF) calculation : off + Hirshfeld analysis : off + unlimited duration calculation + timing information : on + memory usage estimate : on + write extra output files : on + write final potential to formatted file : off + write final density to formatted file : off + write structure in CELL formatted file : on + write BibTeX reference list : on + write OTFG pseudopotential files : on + write electrostatic potential file : on + write bands file : on + checkpoint writing : write castep_bin only + + output length unit : A + output mass unit : amu + output time unit : ps + output charge unit : e + output spin unit : hbar/2 + output energy unit : eV + output force unit : eV/A + output velocity unit : A/ps + output pressure unit : GPa + output inv_length unit : 1/A + output frequency unit : cm-1 + output force constant unit : eV/A**2 + output volume unit : A**3 + output IR intensity unit : (D/A)**2/amu + output dipole unit : D + output efield unit : eV/A/e + output entropy unit : J/mol/K + + wavefunctions paging : none + random number generator seed : randomised (153959721) + data distribution : optimal for this architecture + optimization strategy : maximize speed(+++) + + *********************** Exchange-Correlation Parameters *********************** + + using functional : Perdew Burke Ernzerhof + relativistic treatment : Koelling-Harmon + DFT+D: Semi-empirical dispersion correction : off + + ************************* Pseudopotential Parameters ************************** + + pseudopotential representation : reciprocal space + representation : reciprocal space + spin-orbit coupling : off + + **************************** Basis Set Parameters ***************************** + + plane wave basis set cut-off : 850.0000 eV + size of standard grid : 1.7500 + size of fine gmax : 26.1388 1/A + finite basis set correction : none + + **************************** Electronic Parameters **************************** + + number of electrons : 130.0 + net charge of system : 0.000 + net spin of system : 0.000 + number of up spins : 65.00 + number of down spins : 65.00 + treating system as spin-polarized + number of bands : 78 + + ********************* Electronic Minimization Parameters ********************** + + Method: Treating system as metallic with density mixing treatment of electrons, + and number of SD steps : 1 + and number of CG steps : 4 + + total energy / atom convergence tol. : 0.1000E-07 eV + eigen-energy convergence tolerance : 0.1231E-08 eV + max force / atom convergence tol. : ignored + convergence tolerance window : 3 cycles + max. number of SCF cycles : 200 + number of fixed-spin iterations : 10 + smearing scheme : Gaussian + smearing width : 0.2000 eV + Fermi energy convergence tolerance : 0.2721E-13 eV + periodic dipole correction : NONE + + ************************** Density Mixing Parameters ************************** + + density-mixing scheme : Broyden + max. length of mixing history : 20 + charge density mixing amplitude : 0.8000 + spin density mixing amplitude : 2.000 + cut-off energy for mixing : 850.0 eV + + *********************** Population Analysis Parameters ************************ + + Population analysis with cutoff : 3.000 A + Population analysis output : summary and pdos components + + ********************** Geometry Optimization Parameters *********************** + + optimization method : LBFGS + max. no. of LBFGS updates : unbounded + variable cell method : fixed basis quality + max. number of steps : 200 + estimated bulk modulus : 500.0 GPa + estimated : 1668. cm-1 + geom line minimiser : on + with line minimiser tolerance : 0.4000 + with spin fully able to relax for all steps + total energy convergence tolerance : 0.2000E-04 eV/atom + max ionic |force| tolerance : 0.5000E-01 eV/A + max ionic |displacement| tolerance : 0.1000E-02 A + max |stress component| tolerance : 0.1000 GPa + convergence tolerance window : 2 steps + backup results every : 3600 seconds + write geom trajectory file : on + + ******************************************************************************* + + + ------------------------------- + Unit Cell + ------------------------------- + Real Lattice(A) Reciprocal Lattice(1/A) + 3.8420000 0.0000000 0.0000000 1.635394406 0.000000000 0.000000000 + 0.0000000 3.8420000 0.0000000 0.000000000 1.635394406 0.000000000 + 0.0000000 0.0000000 9.7430000 0.000000000 0.000000000 0.644892262 + + Lattice parameters(A) Cell Angles + a = 3.842000 alpha = 90.000000 + b = 3.842000 beta = 90.000000 + c = 9.743000 gamma = 90.000000 + + Current cell volume = 143.816072 A**3 + density = 5.373936 AMU/A**3 + = 8.923631 g/cm^3 + + ------------------------------- + Cell Contents + ------------------------------- + Total number of ions in cell = 8 + Total number of species in cell = 3 + Max number of any one species = 4 + + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + x Element Atom Fractional coordinates of atoms x + x Number u v w x + x----------------------------------------------------------x + x Cu 1 0.750000 0.250000 0.500000 x + x Cu 2 0.250000 0.750000 0.500000 x + x As 1 0.750000 0.250000 0.000000 x + x As 2 0.250000 0.750000 0.000000 x + x As 3 0.750000 0.750000 0.334840 x + x As 4 0.250000 0.250000 0.665160 x + x Yb 1 0.250000 0.250000 0.236240 x + x Yb 2 0.750000 0.750000 0.763760 x + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + + + No user defined ionic velocities + + ------------------------------- + Details of Species + ------------------------------- + + Mass of species in AMU + Cu 63.5460000 + As 74.9216000 + Yb 173.0400000 + + Electric Quadrupole Moment (Barn) + Cu -0.2200000 Isotope 63 + As 0.3140000 Isotope 75 + Yb 2.8000000 Isotope173 + + Files used for pseudopotentials: + Cu 3|2.2|2.0|1.0|10|12|13|40:41:32(qc=6) + As 3|2.0|10|12|13|40:41:32(qc=6) + Yb 2|2.1|10|12|13|50U:60:51:43{4f13}(qc=6) + + ------------------------------- + k-Points For BZ Sampling + ------------------------------- + MP grid size for SCF calculation is 10 10 4 + with an offset of 0.000 0.000 0.000 + Number of kpoints used = 30 + + ------------------------------- + Symmetry and Constraints + ------------------------------- + + Maximum deviation from symmetry = 0.00000 ANG + + Number of symmetry operations = 16 + Number of ionic constraints = 3 + Point group of crystal = 15: D4h, 4/mmm, 4/m 2/m 2/m + Space group of crystal = 129: P4/nmm, P 4ab 2ab -1ab + + Set iprint > 1 for details on symmetry rotations/translations + + Centre of mass is constrained + Set iprint > 1 for details of linear ionic constraints + + Number of cell constraints= 6 + Cell constraints are: 0 0 0 0 0 0 + + External pressure/stress (GPa) + 0.00000 0.00000 0.00000 + 0.00000 0.00000 + 0.00000 + ++---------------- MEMORY AND SCRATCH DISK ESTIMATES PER PROCESS --------------+ +| Memory Disk | +| Baseline code, static data and system overhead 96.0 MB 0.0 MB | +| BLAS internal memory storage 0.0 MB 0.0 MB | +| Model and support data 1183.2 MB 0.0 MB | +| Electronic energy minimisation requirements 1255.7 MB 0.0 MB | +| Force calculation requirements 20.4 MB 0.0 MB | +| ----------------------------- | +| Approx. total storage required per process 2534.9 MB 0.0 MB | +| | +| Requirements will fluctuate during execution and may exceed these estimates | ++-----------------------------------------------------------------------------+ +Calculating total energy with cut-off of 850.000 eV. +------------------------------------------------------------------------ <-- SCF +SCF loop Energy Fermi Energy gain Timer <-- SCF + energy per atom (sec) <-- SCF +------------------------------------------------------------------------ <-- SCF +Initial -2.81703526E+004 0.00000000E+000 40.36 <-- SCF + 1 -2.74958027E+004 1.04824179E+001 -8.43187441E+001 221.23 <-- SCF + 2 -2.79906921E+004 8.74699645E+000 6.18611712E+001 339.13 <-- SCF + 3 -2.80170006E+004 8.59105281E+000 3.28856429E+000 470.50 <-- SCF + 4 -2.80175695E+004 8.57877807E+000 7.11207019E-002 604.61 <-- SCF + 5 -2.83578229E+004 1.38795212E+001 4.25316686E+001 765.68 <-- SCF + 6 -2.83613528E+004 1.38323328E+001 4.41240519E-001 909.92 <-- SCF + 7 -2.81148106E+004 6.26053850E+000 -3.08177722E+001 1105.15 <-- SCF + 8 -2.81471357E+004 6.28901622E+000 4.04063359E+000 1233.71 <-- SCF + 9 -2.81476292E+004 6.28761120E+000 6.16917380E-002 1376.32 <-- SCF + 10 -2.81215591E+004 1.38656145E+001 -3.25877023E+000 1524.36 <-- SCF + Warning: There are no empty bands for at least one kpoint and spin; this may + slow the convergence and/or lead to an inaccurate groundstate. + If this warning persists, you should consider increasing nextra_bands + and/or reducing smearing_width in the param file. + Recommend using nextra_bands of 21 to 33. + + 11 -2.81325440E+004 1.38216505E+001 1.37311605E+000 1670.88 <-- SCF + 12 -2.99202558E+004 -1.20992916E+001 2.23463975E+002 1889.48 <-- SCF + 13 -3.01868048E+004 -1.08619187E+001 3.33186199E+001 2018.07 <-- SCF + 14 -3.01905500E+004 -1.08665314E+001 4.68152125E-001 2163.65 <-- SCF + 15 -2.83901699E+004 6.00019532E+000 -2.25047514E+002 2301.64 <-- SCF + 16 -2.83957638E+004 5.34679934E+000 6.99242172E-001 2440.05 <-- SCF + 17 -2.81970252E+004 1.12861232E+001 -2.48423191E+001 2584.46 <-- SCF + 18 -2.82048956E+004 1.09142367E+001 9.83796835E-001 2716.91 <-- SCF + 19 -2.82166832E+004 1.35325547E+001 1.47345326E+000 2935.00 <-- SCF + 20 -2.81972603E+004 3.47725206E+000 -2.42787244E+000 3137.69 <-- SCF + 21 -2.80358045E+004 6.04450794E+000 -2.01819679E+001 3268.70 <-- SCF + 22 -2.80375841E+004 5.78739586E+000 2.22445235E-001 3409.02 <-- SCF + 23 -2.79990317E+004 6.63812217E+000 -4.81904738E+000 3550.78 <-- SCF + 24 -2.79991959E+004 6.63060987E+000 2.05283913E-002 3684.70 <-- SCF + +-------------------------------------------------+ + | | + | CCC AA SSS TTTTT EEEEE PPPP | + | C A A S T E P P | + | C AAAA SS T EEE PPPP | + | C A A S T E P | + | CCC A A SSS T EEEEE P | + | | + +-------------------------------------------------+ + | | + | Welcome to Academic Release CASTEP version 18.1 | + | Ab Initio Total Energy Program | + | | + | Authors: | + | M. Segall, M. Probert, C. Pickard, P. Hasnip, | + | S. Clark, K. Refson, J. R. Yates, M. Payne | + | | + | Contributors: | + | P. Lindan, P. Haynes, J. White, V. Milman, | + | N. Govind, M. Gibson, P. Tulip, V. Cocula, | + | B. Montanari, D. Quigley, M. Glover, | + | L. Bernasconi, A. Perlov, M. Plummer, | + | E. McNellis, J. Meyer, J. Gale, D. Jochym | + | J. Aarons, B. Walker, R. Gillen, D. Jones | + | T. Green, I. J. Bush, C. J. Armstrong, | + | E. J. Higgins, E. L. Brown, M. S. McFly, | + | J. Wilkins, B-C. Shih, P. J. P. Byrne | + | | + | Copyright (c) 2000 - 2017 | + | | + | Distributed under the terms of an | + | Agreement between the United Kingdom | + | Car-Parrinello (UKCP) Consortium, | + | Daresbury Laboratory and Accelrys, Inc. | + | | + | Please cite | + | | + | "First principles methods using CASTEP" | + | | + | Zeitschrift fuer Kristallographie | + | 220(5-6) pp. 567-570 (2005) | + | | + | S. J. Clark, M. D. Segall, C. J. Pickard, | + | P. J. Hasnip, M. J. Probert, K. Refson, | + | M. C. Payne | + | | + | in all publications arising from | + | your use of CASTEP | + | | + +-------------------------------------------------+ + + + Compiled for linux_x86_64_ifort17 on Wed, 28 Feb 2018 17:00:19 +0000 + from code version baee3ec33e17+ Mon, 11 Dec 2017 11:05:17 +0000 + Compiler: Intel Fortran 17.0.2.174; Optimisation: fast + MATHLIBS: Intel MKL(2017.0.2) (LAPACK version 3.7.0) + FFT Lib : mkl + Fundamental constants values: CODATA 2014 + + Run started: Tue, 28 Feb 2023 16:47:44 +0000 + +-------------------------------------------------+ + | | + | CCC AA SSS TTTTT EEEEE PPPP | + | C A A S T E P P | + | C AAAA SS T EEE PPPP | + | C A A S T E P | + | CCC A A SSS T EEEEE P | + | | + +-------------------------------------------------+ + | | + | Welcome to Academic Release CASTEP version 18.1 | + | Ab Initio Total Energy Program | + | | + | Authors: | + | M. Segall, M. Probert, C. Pickard, P. Hasnip, | + | S. Clark, K. Refson, J. R. Yates, M. Payne | + | | + | Contributors: | + | P. Lindan, P. Haynes, J. White, V. Milman, | + | N. Govind, M. Gibson, P. Tulip, V. Cocula, | + | B. Montanari, D. Quigley, M. Glover, | + | L. Bernasconi, A. Perlov, M. Plummer, | + | E. McNellis, J. Meyer, J. Gale, D. Jochym | + | J. Aarons, B. Walker, R. Gillen, D. Jones | + | T. Green, I. J. Bush, C. J. Armstrong, | + | E. J. Higgins, E. L. Brown, M. S. McFly, | + | J. Wilkins, B-C. Shih, P. J. P. Byrne | + | | + | Copyright (c) 2000 - 2017 | + | | + | Distributed under the terms of an | + | Agreement between the United Kingdom | + | Car-Parrinello (UKCP) Consortium, | + | Daresbury Laboratory and Accelrys, Inc. | + | | + | Please cite | + | | + | "First principles methods using CASTEP" | + | | + | Zeitschrift fuer Kristallographie | + | 220(5-6) pp. 567-570 (2005) | + | | + | S. J. Clark, M. D. Segall, C. J. Pickard, | + | P. J. Hasnip, M. J. Probert, K. Refson, | + | M. C. Payne | + | | + | in all publications arising from | + | your use of CASTEP | + | | + +-------------------------------------------------+ + + + Compiled for linux_x86_64_ifort17 on Wed, 28 Feb 2018 17:00:19 +0000 + from code version baee3ec33e17+ Mon, 11 Dec 2017 11:05:17 +0000 + Compiler: Intel Fortran 17.0.2.174; Optimisation: fast + MATHLIBS: Intel MKL(2017.0.2) (LAPACK version 3.7.0) + FFT Lib : mkl + Fundamental constants values: CODATA 2014 + + Run started: Tue, 28 Feb 2023 17:05:54 +0000 + + Atomic calculation performed for Cu: 1s2 2s2 2p6 3s2 3p6 3d10 4s1 + + Converged in 144 iterations to an ae energy of -45030.712 eV + + ============================================================ + | Pseudopotential Report - Date of generation 28-02-2023 | + ------------------------------------------------------------ + | Element: Cu Ionic charge: 11.00 Level of theory: PBE | + | Atomic Solver: Koelling-Harmon | + | | + | Reference Electronic Structure | + | Orbital Occupation Energy | + | 3d 10.000 -0.185 | + | 4s 1.000 -0.169 | + | | + | Pseudopotential Definition | + | Beta l e Rc scheme norm | + | 1 0 -0.169 1.996 qc 0 | + | 2 0 0.250 1.996 qc 0 | + | 3 1 0.000 1.996 qc 0 | + | 4 1 0.250 1.996 qc 0 | + | 5 2 -0.185 1.996 qc 0 | + | 6 2 0.250 1.996 qc 0 | + | loc 3 0.000 2.206 pn 0 | + | | + | Augmentation charge Rinner = 0.999 | + | Partial core correction Rc = 0.999 | + ------------------------------------------------------------ + | "3|2.2|2.0|1.0|10|12|13|40:41:32(qc=6)" | + ------------------------------------------------------------ + | Author: Chris J. Pickard, Cambridge University | + ============================================================ + + Atomic calculation performed for As: 1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p3 + + Converged in 83 iterations to an ae energy of -61519.639 eV + + ============================================================ + | Pseudopotential Report - Date of generation 28-02-2023 | + ------------------------------------------------------------ + | Element: As Ionic charge: 15.00 Level of theory: PBE | + | Atomic Solver: Koelling-Harmon | + | | + | Reference Electronic Structure | + | Orbital Occupation Energy | + | 3d 10.000 -1.494 | + | 4s 2.000 -0.533 | + | 4p 3.000 -0.191 | + | | + | Pseudopotential Definition | + | Beta l e Rc scheme norm | + | 1 0 -0.533 2.004 qc 0 | + | 2 0 0.250 2.004 qc 0 | + | 3 1 -0.191 2.004 qc 0 | + | 4 1 0.250 2.004 qc 0 | + | 5 2 -1.494 2.004 qc 0 | + | 6 2 0.250 2.004 qc 0 | + | loc 3 0.000 2.004 pn 0 | + | | + | Augmentation charge Rinner = 1.400 | + | Partial core correction Rc = 1.400 | + ------------------------------------------------------------ + | "3|2.0|10|12|13|40:41:32(qc=6)" | + ------------------------------------------------------------ + | Author: Chris J. Pickard, Cambridge University | + ============================================================ + + Atomic calculation performed for Yb: + 1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p6 4d10 4f13 5s2 5p6 6s2 + + Converged in 130 iterations to an ae energy of -382575.340 eV + + ============================================================ + | Pseudopotential Report - Date of generation 28-02-2023 | + ------------------------------------------------------------ + | Element: Yb Ionic charge: 24.00 Level of theory: PBE | + | Atomic Solver: Koelling-Harmon | + | | + | Reference Electronic Structure | + | Orbital Occupation Energy | + | 5s 2.000 -2.508 | + | 5p 6.000 -1.461 | + | 4f 13.000 -0.678 | + | 6s 2.000 -0.402 | + | | + | Pseudopotential Definition | + | Beta l e Rc scheme norm | + | 1 0 -2.508 2.103 qc 0 | + | 2 0 -0.402 2.103 qc 0 | + | 3 0 0.250 2.103 qc 0 | + | 4 1 -1.461 2.103 qc 0 | + | 5 1 0.250 2.103 qc 0 | + | 6 3 -0.678 2.103 qc 0 | + | 7 3 0.250 2.103 qc 0 | + | loc 2 0.000 2.103 pn 0 | + | | + | Augmentation charge Rinner = 1.469 | + | Partial core correction Rc = 1.469 | + ------------------------------------------------------------ + | "2|2.1|10|12|13|50U:60:51:43{4f13}(qc=6)" | + ------------------------------------------------------------ + | Author: Chris J. Pickard, Cambridge University | + ============================================================ + + Pseudo atomic calculation performed for Cu 3d10 4s1 + + Converged in 67 iterations to a total energy of -1676.9944 eV + + + Pseudo atomic calculation performed for As 3d10 4s2 4p3 + + Converged in 31 iterations to a total energy of -2957.8543 eV + + + Pseudo atomic calculation performed for Yb 4f13 5s2 5p6 6s2 + + Converged in 41 iterations to a total energy of -6377.4802 eV + + Calculation not parallelised. + + ************************************ Title ************************************ + + + ***************************** General Parameters ****************************** + + output verbosity : normal (1) + write checkpoint data to : YbCuAs2.check + type of calculation : geometry optimization + stress calculation : off + density difference calculation : off + electron localisation func (ELF) calculation : off + Hirshfeld analysis : off + unlimited duration calculation + timing information : on + memory usage estimate : on + write extra output files : on + write final potential to formatted file : off + write final density to formatted file : off + write structure in CELL formatted file : on + write BibTeX reference list : on + write OTFG pseudopotential files : on + write electrostatic potential file : on + write bands file : on + checkpoint writing : write castep_bin only + + output length unit : A + output mass unit : amu + output time unit : ps + output charge unit : e + output spin unit : hbar/2 + output energy unit : eV + output force unit : eV/A + output velocity unit : A/ps + output pressure unit : GPa + output inv_length unit : 1/A + output frequency unit : cm-1 + output force constant unit : eV/A**2 + output volume unit : A**3 + output IR intensity unit : (D/A)**2/amu + output dipole unit : D + output efield unit : eV/A/e + output entropy unit : J/mol/K + + wavefunctions paging : none + random number generator seed : randomised (170554468) + data distribution : optimal for this architecture + optimization strategy : maximize speed(+++) + + *********************** Exchange-Correlation Parameters *********************** + + using functional : Perdew Burke Ernzerhof + relativistic treatment : Koelling-Harmon + DFT+D: Semi-empirical dispersion correction : off + + ************************* Pseudopotential Parameters ************************** + + pseudopotential representation : reciprocal space + representation : reciprocal space + spin-orbit coupling : off + + **************************** Basis Set Parameters ***************************** + + plane wave basis set cut-off : 850.0000 eV + size of standard grid : 1.7500 + size of fine gmax : 26.1388 1/A + finite basis set correction : none + + **************************** Electronic Parameters **************************** + + number of electrons : 130.0 + net charge of system : 0.000 + net spin of system : 0.000 + number of up spins : 65.00 + number of down spins : 65.00 + treating system as spin-polarized + number of bands : 78 + + ********************* Electronic Minimization Parameters ********************** + + Method: Treating system as metallic with density mixing treatment of electrons, + and number of SD steps : 1 + and number of CG steps : 4 + + total energy / atom convergence tol. : 0.1000E-07 eV + eigen-energy convergence tolerance : 0.1231E-08 eV + max force / atom convergence tol. : ignored + convergence tolerance window : 3 cycles + max. number of SCF cycles : 200 + number of fixed-spin iterations : 10 + smearing scheme : Gaussian + smearing width : 0.2000 eV + Fermi energy convergence tolerance : 0.2721E-13 eV + periodic dipole correction : NONE + + ************************** Density Mixing Parameters ************************** + + density-mixing scheme : Pulay + max. length of mixing history : 20 + charge density mixing amplitude : 0.8000 + spin density mixing amplitude : 2.000 + cut-off energy for mixing : 850.0 eV + + *********************** Population Analysis Parameters ************************ + + Population analysis with cutoff : 3.000 A + Population analysis output : summary and pdos components + + ********************** Geometry Optimization Parameters *********************** + + optimization method : LBFGS + max. no. of LBFGS updates : unbounded + variable cell method : fixed basis quality + max. number of steps : 200 + estimated bulk modulus : 500.0 GPa + estimated : 1668. cm-1 + geom line minimiser : on + with line minimiser tolerance : 0.4000 + with spin fully able to relax for all steps + total energy convergence tolerance : 0.2000E-04 eV/atom + max ionic |force| tolerance : 0.5000E-01 eV/A + max ionic |displacement| tolerance : 0.1000E-02 A + max |stress component| tolerance : 0.1000 GPa + convergence tolerance window : 2 steps + backup results every : 3600 seconds + write geom trajectory file : on + + ******************************************************************************* + + + ------------------------------- + Unit Cell + ------------------------------- + Real Lattice(A) Reciprocal Lattice(1/A) + 3.8420000 0.0000000 0.0000000 1.635394406 0.000000000 0.000000000 + 0.0000000 3.8420000 0.0000000 0.000000000 1.635394406 0.000000000 + 0.0000000 0.0000000 9.7430000 0.000000000 0.000000000 0.644892262 + + Lattice parameters(A) Cell Angles + a = 3.842000 alpha = 90.000000 + b = 3.842000 beta = 90.000000 + c = 9.743000 gamma = 90.000000 + + Current cell volume = 143.816072 A**3 + density = 5.373936 AMU/A**3 + = 8.923631 g/cm^3 + + ------------------------------- + Cell Contents + ------------------------------- + Total number of ions in cell = 8 + Total number of species in cell = 3 + Max number of any one species = 4 + + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + x Element Atom Fractional coordinates of atoms x + x Number u v w x + x----------------------------------------------------------x + x Cu 1 0.750000 0.250000 0.500000 x + x Cu 2 0.250000 0.750000 0.500000 x + x As 1 0.750000 0.250000 0.000000 x + x As 2 0.250000 0.750000 0.000000 x + x As 3 0.750000 0.750000 0.334840 x + x As 4 0.250000 0.250000 0.665160 x + x Yb 1 0.250000 0.250000 0.236240 x + x Yb 2 0.750000 0.750000 0.763760 x + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + + + No user defined ionic velocities + + ------------------------------- + Details of Species + ------------------------------- + + Mass of species in AMU + Cu 63.5460000 + As 74.9216000 + Yb 173.0400000 + + Electric Quadrupole Moment (Barn) + Cu -0.2200000 Isotope 63 + As 0.3140000 Isotope 75 + Yb 2.8000000 Isotope173 + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + | Element Atom Initial Initial magnetic | + | Number spin polarization moment (uB) | + |--------------------------------------------------------------------| + | Cu 1 0.000000 0.000 | + | Cu 2 0.000000 0.000 | + | As 1 0.000000 0.000 | + | As 2 0.000000 0.000 | + | As 3 0.000000 0.000 | + | As 4 0.000000 0.000 | + | Yb 1 0.041667 1.000 | + | Yb 2 -0.041667 -1.000 | + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + + + Files used for pseudopotentials: + Cu 3|2.2|2.0|1.0|10|12|13|40:41:32(qc=6) + As 3|2.0|10|12|13|40:41:32(qc=6) + Yb 2|2.1|10|12|13|50U:60:51:43{4f13}(qc=6) + + ------------------------------- + k-Points For BZ Sampling + ------------------------------- + MP grid size for SCF calculation is 10 10 4 + with an offset of 0.000 0.000 0.000 + Number of kpoints used = 30 + + ------------------------------- + Symmetry and Constraints + ------------------------------- + + Maximum deviation from symmetry = 0.853095E-15 ANG + + Number of symmetry operations = 8 + Number of ionic constraints = 3 + Point group of crystal = 12: C4v, 4mm, 4 mm + Space group of crystal = 129: P4/nmm, P 4ab 2ab -1ab + + Set iprint > 1 for details on symmetry rotations/translations + + Centre of mass is constrained + Set iprint > 1 for details of linear ionic constraints + + Number of cell constraints= 6 + Cell constraints are: 0 0 0 0 0 0 + + External pressure/stress (GPa) + 0.00000 0.00000 0.00000 + 0.00000 0.00000 + 0.00000 + ++---------------- MEMORY AND SCRATCH DISK ESTIMATES PER PROCESS --------------+ +| Memory Disk | +| Baseline code, static data and system overhead 93.0 MB 0.0 MB | +| BLAS internal memory storage 0.0 MB 0.0 MB | +| Model and support data 1183.2 MB 0.0 MB | +| Electronic energy minimisation requirements 1250.8 MB 0.0 MB | +| Force calculation requirements 20.4 MB 0.0 MB | +| ----------------------------- | +| Approx. total storage required per process 2527.0 MB 0.0 MB | +| | +| Requirements will fluctuate during execution and may exceed these estimates | ++-----------------------------------------------------------------------------+ +Calculating total energy with cut-off of 850.000 eV. +------------------------------------------------------------------------ <-- SCF +SCF loop Energy Fermi Energy gain Timer <-- SCF + energy per atom (sec) <-- SCF +------------------------------------------------------------------------ <-- SCF +Initial -2.82844118E+004 0.00000000E+000 23.03 <-- SCF + 1 -2.75401527E+004 1.24507314E+001 -9.30323862E+001 126.58 <-- SCF + 2 -2.79976034E+004 9.77915743E+000 5.71813331E+001 197.00 <-- SCF + 3 -2.80253673E+004 9.86856638E+000 3.47049521E+000 269.70 <-- SCF + 4 -2.80260617E+004 9.85397623E+000 8.67972508E-002 346.77 <-- SCF + Warning: There are no empty bands for at least one kpoint and spin; this may + slow the convergence and/or lead to an inaccurate groundstate. + If this warning persists, you should consider increasing nextra_bands + and/or reducing smearing_width in the param file. + Recommend using nextra_bands of 21 to 33. + + 5 -2.84762370E+004 1.32662813E+001 5.62719112E+001 444.79 <-- SCF + 6 -2.84960964E+004 1.26406919E+001 2.48242959E+000 538.18 <-- SCF + 7 -2.82114181E+004 5.71555933E+000 -3.55847836E+001 647.80 <-- SCF + 8 -2.82533803E+004 5.81573921E+000 5.24526871E+000 729.89 <-- SCF + 9 -2.82542288E+004 5.79794276E+000 1.06058371E-001 810.63 <-- SCF + 10 -2.80543963E+004 6.09210362E+000 -2.49790566E+001 888.02 <-- SCF + 11 -2.80547288E+004 6.07388477E+000 4.15647492E-002 962.99 <-- SCF + Warning: There are no empty bands for at least one kpoint and spin; this may + slow the convergence and/or lead to an inaccurate groundstate. + If this warning persists, you should consider increasing nextra_bands + and/or reducing smearing_width in the param file. + Recommend using nextra_bands of 21 to 33. + + 12 -2.81895714E+004 1.55087409E+001 1.68553255E+001 1057.37 <-- SCF + Warning: There are no empty bands for at least one kpoint and spin; this may + slow the convergence and/or lead to an inaccurate groundstate. + If this warning persists, you should consider increasing nextra_bands + and/or reducing smearing_width in the param file. + Recommend using nextra_bands of 21 to 33. + + 13 -2.82031538E+004 1.54199280E+001 1.69780126E+000 1148.89 <-- SCF + 14 -2.80177303E+004 7.31296424E+000 -2.31779386E+001 1254.10 <-- SCF + 15 -2.80423991E+004 7.42258644E+000 3.08359437E+000 1330.41 <-- SCF + 16 -2.80427063E+004 7.41474813E+000 3.83975733E-002 1408.09 <-- SCF + 17 -2.80199106E+004 6.03562953E+000 -2.84946476E+000 1488.06 <-- SCF + 18 -2.80200302E+004 6.03431056E+000 1.49617527E-002 1559.43 <-- SCF + 19 -2.80148953E+004 6.02866694E+000 -6.41867175E-001 1639.92 <-- SCF + 20 -2.80077778E+004 6.06565741E+000 -8.89686132E-001 1720.44 <-- SCF + 21 -2.80005393E+004 6.25318475E+000 -9.04817914E-001 1805.20 <-- SCF + 22 -2.80001462E+004 6.21234609E+000 -4.91361473E-002 1894.62 <-- SCF + 23 -2.79986910E+004 6.33954517E+000 -1.81893304E-001 1976.00 <-- SCF + 24 -2.80001332E+004 7.68405107E+000 1.80267293E-001 2060.41 <-- SCF + 25 -2.80001297E+004 7.68259335E+000 -4.36786100E-004 2150.96 <-- SCF + 26 -2.80001348E+004 7.68430658E+000 6.45365449E-004 2235.11 <-- SCF + 27 -2.80001453E+004 7.68807838E+000 1.30397511E-003 2315.76 <-- SCF + 28 -2.80002677E+004 7.73196752E+000 1.53029162E-002 2394.27 <-- SCF + 29 -2.79989091E+004 7.11219750E+000 -1.69828054E-001 2474.47 <-- SCF + 30 -2.79985126E+004 6.80409353E+000 -4.95571780E-002 2566.02 <-- SCF + 31 -2.79986923E+004 6.96648777E+000 2.24657309E-002 2642.92 <-- SCF + 32 -2.79985827E+004 6.87742845E+000 -1.37052490E-002 2719.03 <-- SCF + 33 -2.79984065E+004 6.60881443E+000 -2.20196306E-002 2801.47 <-- SCF + 34 -2.79984188E+004 6.67200013E+000 1.53695111E-003 2878.27 <-- SCF + 35 -2.79984985E+004 6.47487641E+000 9.95171512E-003 2953.94 <-- SCF + 36 -2.79984931E+004 6.47421403E+000 -6.75532631E-004 3050.36 <-- SCF + 37 -2.79985051E+004 6.47353853E+000 1.50409086E-003 3133.92 <-- SCF + 38 -2.79984191E+004 6.53090799E+000 -1.07426830E-002 3214.79 <-- SCF + 39 -2.79984304E+004 6.52091711E+000 1.40245301E-003 3292.27 <-- SCF + 40 -2.79984007E+004 6.56847386E+000 -3.71141291E-003 3371.67 <-- SCF + 41 -2.79983947E+004 6.59127095E+000 -7.42928879E-004 3454.65 <-- SCF + 42 -2.79983940E+004 6.59211828E+000 -8.66621059E-005 3538.86 <-- SCF + 43 -2.79983937E+004 6.59051423E+000 -3.65497524E-005 3621.63 <-- SCF + 44 -2.79983924E+004 6.60115986E+000 -1.64829351E-004 3702.82 <-- SCF + 45 -2.79983921E+004 6.59968243E+000 -3.59835135E-005 3787.14 <-- SCF + 46 -2.79983921E+004 6.59898201E+000 -6.50968217E-006 3870.65 <-- SCF + 47 -2.79983921E+004 6.60063657E+000 -2.31301992E-006 3955.17 <-- SCF + 48 -2.79983921E+004 6.60079828E+000 -5.41747104E-008 4008.07 <-- SCF + 49 -2.79983921E+004 6.60041102E+000 1.35923241E-007 4071.90 <-- SCF + 50 -2.79983921E+004 6.60054370E+000 -5.02945922E-008 4128.47 <-- SCF + 51 -2.79983921E+004 6.60095587E+000 -2.20170608E-007 4191.29 <-- SCF + 52 -2.79983921E+004 6.60034373E+000 3.90057451E-007 4257.53 <-- SCF + 53 -2.79983921E+004 6.60140944E+000 -4.35604950E-007 4328.11 <-- SCF + 54 -2.79983921E+004 6.60273154E+000 1.15499140E-006 4413.20 <-- SCF + 55 -2.79983921E+004 6.60234270E+000 -7.52002026E-007 4475.70 <-- SCF + 56 -2.79983921E+004 6.60322452E+000 1.69853278E-006 4543.30 <-- SCF + 57 -2.79983921E+004 6.60314747E+000 -3.28143386E-007 4594.29 <-- SCF + 58 -2.79983921E+004 6.60296414E+000 -5.04441666E-007 4646.72 <-- SCF + 59 -2.79983921E+004 6.60191001E+000 -2.33775538E-006 4723.80 <-- SCF + 60 -2.79983921E+004 6.60182953E+000 -1.27988217E-007 4793.51 <-- SCF + 61 -2.79983920E+004 6.60106240E+000 -8.82250101E-007 4872.05 <-- SCF + 62 -2.79983921E+004 6.60105057E+000 1.48596850E-007 4932.48 <-- SCF + 63 -2.79983921E+004 6.60103504E+000 -1.51739924E-009 4976.94 <-- SCF + 64 -2.79983921E+004 6.60111051E+000 -1.43650221E-008 5041.40 <-- SCF + 65 -2.79983921E+004 6.60110730E+000 5.20277684E-008 5101.55 <-- SCF + 66 -2.79983921E+004 6.60113337E+000 4.27315712E-008 5170.30 <-- SCF + 67 -2.79983921E+004 6.60112242E+000 2.00664835E-008 5222.34 <-- SCF + 68 -2.79983921E+004 6.60109960E+000 6.55064808E-009 5265.93 <-- SCF + 69 -2.79983921E+004 6.60109513E+000 4.44701611E-010 5309.46 <-- SCF +------------------------------------------------------------------------ <-- SCF + +Integrated Spin Density = -0.737190E-03 hbar/2 +Integrated |Spin Density| = 0.763072E-03 hbar/2 + +Final energy, E = -27998.26425680 eV +Final free energy (E-TS) = -27998.39205114 eV +(energies not corrected for finite basis set) + +NB est. 0K energy (E-0.5TS) = -27998.32815397 eV + + +Writing analysis data to YbCuAs2.castep_bin + ++---------------- MEMORY AND SCRATCH DISK ESTIMATES PER PROCESS --------------+ +| Memory Disk | +| Model and support data 1185.8 MB 0.0 MB | +| Electronic energy minimisation requirements 1250.8 MB 0.0 MB | +| Geometry minimisation requirements 1844.3 MB 0.0 MB | +| ----------------------------- | +| Approx. total storage required per process 4280.8 MB 0.0 MB | +| | +| Requirements will fluctuate during execution and may exceed these estimates | ++-----------------------------------------------------------------------------+ + + + ******************************** Symmetrised Forces ******************************** + * * + * Cartesian components (eV/A) * + * -------------------------------------------------------------------------------- * + * x y z * + * * + * Cu 1 -0.00000 -0.00000 -0.00000 * + * Cu 2 -0.00000 -0.00000 -0.00000 * + * As 1 0.00000 0.00000 -0.00000 * + * As 2 0.00000 0.00000 -0.00000 * + * As 3 0.00000 0.00000 0.53030 * + * As 4 -0.00000 -0.00000 -0.53031 * + * Yb 1 -0.00000 -0.00000 0.01013 * + * Yb 2 -0.00000 -0.00000 -0.01012 * + * * + ************************************************************************************ + LBFGS: finished iteration 0 with enthalpy= -2.79983921E+004 eV + + +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS + | Parameter | value | tolerance | units | OK? | <-- LBFGS + +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS + | dE/ion | 0.000000E+000 | 2.000000E-005 | eV | No | <-- LBFGS + | |F|max | 5.303053E-001 | 5.000000E-002 | eV/A | No | <-- LBFGS + | |dR|max | 0.000000E+000 | 1.000000E-003 | A | No | <-- LBFGS + +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS + + +================================================================================ + Starting LBFGS iteration 1 ... +================================================================================ + +Writing analysis data to YbCuAs2.castep_bin + + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | Step | lambda | F.delta' | enthalpy | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | previous | 0.000000 | 0.268572 | -27998.392051 | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + + +-------------------------------------------------------------------------------- + LBFGS: starting iteration 1 with trial guess (lambda= 1.000000) +-------------------------------------------------------------------------------- + + ------------------------------- + Cell Contents + ------------------------------- + + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + x Element Atom Fractional coordinates of atoms x + x Number u v w x + x---------------------------------------------------------------x + x Cu 1 0.750000 0.250000 0.500000 x + x Cu 2 0.250000 0.750000 0.500000 x + x As 1 0.750000 0.250000 -0.000000 x + x As 2 0.250000 0.750000 -0.000000 x + x As 3 0.750000 0.750000 0.334895 x + x As 4 0.250000 0.250000 0.665105 x + x Yb 1 0.250000 0.250000 0.236241 x + x Yb 2 0.750000 0.750000 0.763759 x + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + + +------------------------------------------------------------------------ <-- SCF +SCF loop Energy Fermi Energy gain Timer <-- SCF + energy per atom (sec) <-- SCF +------------------------------------------------------------------------ <-- SCF +Initial -2.79982702E+004 0.00000000E+000 5336.48 <-- SCF + 1 -2.79983926E+004 6.60123974E+000 1.53061600E-002 5401.87 <-- SCF + 2 -2.79983926E+004 6.60123973E+000 7.54121899E-007 5481.83 <-- SCF + 3 -2.79983926E+004 6.60216479E+000 4.69196550E-007 5554.91 <-- SCF + 4 -2.79983932E+004 6.59050367E+000 7.33890644E-005 5632.20 <-- SCF + 5 -2.79983926E+004 6.60168699E+000 -7.41609310E-005 5706.81 <-- SCF + 6 -2.79983926E+004 6.60143853E+000 8.85992555E-007 5788.76 <-- SCF + 7 -2.79983926E+004 6.60115365E+000 -5.64217296E-007 5862.94 <-- SCF + 8 -2.79983926E+004 6.60134804E+000 -4.46031849E-008 5917.68 <-- SCF + 9 -2.79983926E+004 6.60134927E+000 4.94972228E-010 5961.56 <-- SCF + 10 -2.79983926E+004 6.60134210E+000 5.56843757E-011 6005.17 <-- SCF +------------------------------------------------------------------------ <-- SCF + +Integrated Spin Density = -0.604524E-03 hbar/2 +Integrated |Spin Density| = 0.660581E-03 hbar/2 + +Final energy, E = -27998.26483265 eV +Final free energy (E-TS) = -27998.39261844 eV +(energies not corrected for finite basis set) + +NB est. 0K energy (E-0.5TS) = -27998.32872554 eV + + + ******************************** Symmetrised Forces ******************************** + * * + * Cartesian components (eV/A) * + * -------------------------------------------------------------------------------- * + * x y z * + * * + * Cu 1 -0.00000 -0.00000 0.00000 * + * Cu 2 -0.00000 -0.00000 0.00000 * + * As 1 -0.00000 0.00000 0.00000 * + * As 2 0.00000 0.00000 0.00000 * + * As 3 0.00000 0.00000 0.52641 * + * As 4 -0.00000 -0.00000 -0.52640 * + * Yb 1 0.00000 0.00000 0.01031 * + * Yb 2 0.00000 0.00000 -0.01032 * + * * + ************************************************************************************ + + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | Step | lambda | F.delta' | enthalpy | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | previous | 0.000000 | 0.268572 | -27998.392051 | <-- min LBFGS + | trial step | 1.000000 | 0.266600 | -27998.392618 | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + + +-------------------------------------------------------------------------------- + LBFGS: improving iteration 1 with line minimization (lambda=136.168991) +-------------------------------------------------------------------------------- + + ------------------------------- + Cell Contents + ------------------------------- + + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + x Element Atom Fractional coordinates of atoms x + x Number u v w x + x---------------------------------------------------------------x + x Cu 1 0.750000 0.250000 0.500000 x + x Cu 2 0.250000 0.750000 0.500000 x + x As 1 0.750000 0.250000 -0.000000 x + x As 2 0.250000 0.750000 -0.000000 x + x As 3 0.750000 0.750000 0.342340 x + x As 4 0.250000 0.250000 0.657660 x + x Yb 1 0.250000 0.250000 0.236383 x + x Yb 2 0.750000 0.750000 0.763617 x + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + + +------------------------------------------------------------------------ <-- SCF +SCF loop Energy Fermi Energy gain Timer <-- SCF + energy per atom (sec) <-- SCF +------------------------------------------------------------------------ <-- SCF +Initial -2.79983935E+004 0.00000000E+000 6031.76 <-- SCF + 1 -2.79983183E+004 6.62292094E+000 -9.40099319E-003 6100.99 <-- SCF + 2 -2.79984320E+004 6.62295784E+000 1.42134247E-002 6195.23 <-- SCF + 3 -2.79985222E+004 6.80304917E+000 1.12706383E-002 6275.67 <-- SCF + 4 -2.79984309E+004 6.61025180E+000 -1.14092463E-002 6357.67 <-- SCF + 5 -2.79984299E+004 6.64633212E+000 -1.27692420E-004 6437.88 <-- SCF + 6 -2.79984287E+004 6.63858334E+000 -1.51275125E-004 6517.20 <-- SCF + 7 -2.79984285E+004 6.63831916E+000 -2.45794779E-005 6595.13 <-- SCF + 8 -2.79984284E+004 6.63836358E+000 -6.86449219E-006 6670.93 <-- SCF + 9 -2.79984284E+004 6.63802169E+000 1.01361032E-008 6737.07 <-- SCF + 10 -2.79984284E+004 6.63802547E+000 3.99380717E-009 6784.73 <-- SCF + 11 -2.79984284E+004 6.63804233E+000 4.45475006E-010 6829.58 <-- SCF +------------------------------------------------------------------------ <-- SCF + +Integrated Spin Density = -0.537694E-03 hbar/2 +Integrated |Spin Density| = 0.640567E-03 hbar/2 + +Final energy, E = -27998.30213018 eV +Final free energy (E-TS) = -27998.42840859 eV +(energies not corrected for finite basis set) + +NB est. 0K energy (E-0.5TS) = -27998.36526938 eV + + + ******************************** Symmetrised Forces ******************************** + * * + * Cartesian components (eV/A) * + * -------------------------------------------------------------------------------- * + * x y z * + * * + * Cu 1 0.00000 -0.00000 -0.00000 * + * Cu 2 -0.00000 0.00000 -0.00000 * + * As 1 -0.00000 0.00000 -0.00000 * + * As 2 0.00000 -0.00000 -0.00000 * + * As 3 -0.00000 -0.00000 -0.04937 * + * As 4 -0.00000 -0.00000 0.04939 * + * Yb 1 -0.00000 -0.00000 0.03683 * + * Yb 2 -0.00000 -0.00000 -0.03684 * + * * + ************************************************************************************ + + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | Step | lambda | F.delta' | enthalpy | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | previous | 0.000000 | 0.268572 | -27998.392051 | <-- min LBFGS + | trial step | 1.000000 | 0.266600 | -27998.392618 | <-- min LBFGS + | line step | 136.168991 | -0.024643 | -27998.428409 | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + + LBFGS: finished iteration 1 with enthalpy= -2.79984284E+004 eV + + +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS + | Parameter | value | tolerance | units | OK? | <-- LBFGS + +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS + | dE/ion | 4.544681E-003 | 2.000000E-005 | eV | No | <-- LBFGS + | |F|max | 4.938941E-002 | 5.000000E-002 | eV/A | Yes | <-- LBFGS + | |dR|max | 7.307280E-002 | 1.000000E-003 | A | No | <-- LBFGS + +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS + + +================================================================================ + Starting LBFGS iteration 2 ... +================================================================================ + + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | Step | lambda | F.delta' | enthalpy | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | previous | 0.000000 | 0.024752 | -27998.428409 | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + + +-------------------------------------------------------------------------------- + LBFGS: starting iteration 2 with trial guess (lambda= 1.000000) +-------------------------------------------------------------------------------- + + ------------------------------- + Cell Contents + ------------------------------- + + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + x Element Atom Fractional coordinates of atoms x + x Number u v w x + x---------------------------------------------------------------x + x Cu 1 0.750000 0.250000 0.500000 x + x Cu 2 0.250000 0.750000 0.500000 x + x As 1 0.750000 0.250000 -0.000000 x + x As 2 0.250000 0.750000 -0.000000 x + x As 3 0.750000 0.750000 0.341710 x + x As 4 0.250000 0.250000 0.658290 x + x Yb 1 0.250000 0.250000 0.236375 x + x Yb 2 0.750000 0.750000 0.763625 x + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + + +------------------------------------------------------------------------ <-- SCF +SCF loop Energy Fermi Energy gain Timer <-- SCF + energy per atom (sec) <-- SCF +------------------------------------------------------------------------ <-- SCF +Initial -2.79982267E+004 0.00000000E+000 6856.21 <-- SCF + 1 -2.79984280E+004 6.63608988E+000 2.51598524E-002 6924.14 <-- SCF + 2 -2.79984287E+004 6.63608932E+000 9.56034768E-005 7016.89 <-- SCF + 3 -2.79984294E+004 6.62351111E+000 8.99829364E-005 7095.92 <-- SCF + 4 -2.79984315E+004 6.66073814E+000 2.55193293E-004 7178.62 <-- SCF + 5 -2.79984288E+004 6.62978195E+000 -3.30465840E-004 7254.26 <-- SCF + 6 -2.79984287E+004 6.63392645E+000 -1.19853356E-005 7332.13 <-- SCF + 7 -2.79984287E+004 6.63410372E+000 -5.82752073E-006 7412.53 <-- SCF + 8 -2.79984287E+004 6.63460427E+000 -2.08155930E-007 7485.33 <-- SCF + 9 -2.79984287E+004 6.63473614E+000 1.40061673E-009 7531.71 <-- SCF + 10 -2.79984287E+004 6.63467665E+000 -1.95359351E-009 7575.74 <-- SCF +------------------------------------------------------------------------ <-- SCF + +Integrated Spin Density = -0.423850E-03 hbar/2 +Integrated |Spin Density| = 0.916062E-03 hbar/2 + +Final energy, E = -27998.30225245 eV +Final free energy (E-TS) = -27998.42869192 eV +(energies not corrected for finite basis set) + +NB est. 0K energy (E-0.5TS) = -27998.36547219 eV + + + ******************************** Symmetrised Forces ******************************** + * * + * Cartesian components (eV/A) * + * -------------------------------------------------------------------------------- * + * x y z * + * * + * Cu 1 0.00000 -0.00000 -0.00000 * + * Cu 2 -0.00000 0.00000 -0.00000 * + * As 1 -0.00000 0.00000 -0.00000 * + * As 2 0.00000 -0.00000 -0.00000 * + * As 3 0.00000 0.00000 0.00241 * + * As 4 0.00000 0.00000 -0.00243 * + * Yb 1 0.00000 0.00000 0.03416 * + * Yb 2 0.00000 0.00000 -0.03413 * + * * + ************************************************************************************ + + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | Step | lambda | F.delta' | enthalpy | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | previous | 0.000000 | 0.024752 | -27998.428409 | <-- min LBFGS + | trial step | 1.000000 | -0.001457 | -27998.428692 | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + + LBFGS: finished iteration 2 with enthalpy= -2.79984287E+004 eV + + +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS + | Parameter | value | tolerance | units | OK? | <-- LBFGS + +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS + | dE/ion | 3.541639E-005 | 2.000000E-005 | eV | No | <-- LBFGS + | |F|max | 3.415646E-002 | 5.000000E-002 | eV/A | Yes | <-- LBFGS + | |dR|max | 6.139803E-003 | 1.000000E-003 | A | No | <-- LBFGS + +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS + + +================================================================================ + Starting LBFGS iteration 3 ... +================================================================================ + + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | Step | lambda | F.delta' | enthalpy | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | previous | 0.000000 | 0.003193 | -27998.428692 | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + + +-------------------------------------------------------------------------------- + LBFGS: starting iteration 3 with trial guess (lambda= 1.000000) +-------------------------------------------------------------------------------- + + ------------------------------- + Cell Contents + ------------------------------- + + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + x Element Atom Fractional coordinates of atoms x + x Number u v w x + x---------------------------------------------------------------x + x Cu 1 0.750000 0.250000 0.500000 x + x Cu 2 0.250000 0.750000 0.500000 x + x As 1 0.750000 0.250000 -0.000000 x + x As 2 0.250000 0.750000 -0.000000 x + x As 3 0.750000 0.750000 0.341745 x + x As 4 0.250000 0.250000 0.658255 x + x Yb 1 0.250000 0.250000 0.236379 x + x Yb 2 0.750000 0.750000 0.763621 x + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + + +------------------------------------------------------------------------ <-- SCF +SCF loop Energy Fermi Energy gain Timer <-- SCF + energy per atom (sec) <-- SCF +------------------------------------------------------------------------ <-- SCF +Initial -2.79983090E+004 0.00000000E+000 7602.36 <-- SCF + 1 -2.79984287E+004 6.63477447E+000 1.49578884E-002 7668.54 <-- SCF + 2 -2.79984287E+004 6.63477447E+000 3.32683982E-007 7748.47 <-- SCF + 3 -2.79984287E+004 6.63558937E+000 2.84994182E-007 7818.91 <-- SCF + 4 -2.79984291E+004 6.62575741E+000 4.78646196E-005 7896.19 <-- SCF + 5 -2.79984287E+004 6.63487082E+000 -4.83353320E-005 7971.20 <-- SCF + 6 -2.79984287E+004 6.63492448E+000 3.87066736E-007 8051.86 <-- SCF + 7 -2.79984287E+004 6.63486944E+000 -2.18732868E-007 8113.77 <-- SCF + 8 -2.79984287E+004 6.63485403E+000 3.05954709E-009 8158.13 <-- SCF + 9 -2.79984287E+004 6.63488439E+000 -9.28072928E-012 8201.91 <-- SCF +------------------------------------------------------------------------ <-- SCF + +Integrated Spin Density = -0.340047E-03 hbar/2 +Integrated |Spin Density| = 0.141496E-02 hbar/2 + +Final energy, E = -27998.30226275 eV +Final free energy (E-TS) = -27998.42869529 eV +(energies not corrected for finite basis set) + +NB est. 0K energy (E-0.5TS) = -27998.36547902 eV + + + ******************************** Symmetrised Forces ******************************** + * * + * Cartesian components (eV/A) * + * -------------------------------------------------------------------------------- * + * x y z * + * * + * Cu 1 -0.00000 -0.00000 -0.00000 * + * Cu 2 -0.00000 -0.00000 -0.00000 * + * As 1 -0.00000 -0.00000 0.00000 * + * As 2 0.00000 -0.00000 0.00000 * + * As 3 -0.00000 -0.00000 -0.00051 * + * As 4 0.00000 0.00000 0.00049 * + * Yb 1 -0.00000 -0.00000 0.03391 * + * Yb 2 -0.00000 -0.00000 -0.03389 * + * * + ************************************************************************************ + + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | Step | lambda | F.delta' | enthalpy | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | previous | 0.000000 | 0.003193 | -27998.428692 | <-- min LBFGS + | trial step | 1.000000 | 0.001711 | -27998.428695 | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + + LBFGS: finished iteration 3 with enthalpy= -2.79984287E+004 eV + + +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS + | Parameter | value | tolerance | units | OK? | <-- LBFGS + +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS + | dE/ion | 4.214170E-007 | 2.000000E-005 | eV | Yes | <-- LBFGS + | |F|max | 3.391056E-002 | 5.000000E-002 | eV/A | Yes | <-- LBFGS + | |dR|max | 3.430445E-004 | 1.000000E-003 | A | Yes | <-- LBFGS + +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS + + LBFGS: Geometry optimization completed successfully. + +================================================================================ + LBFGS: Final Configuration: +================================================================================ + + ------------------------------- + Cell Contents + ------------------------------- + + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + x Element Atom Fractional coordinates of atoms x + x Number u v w x + x---------------------------------------------------------------x + x Cu 1 0.750000 0.250000 0.500000 x + x Cu 2 0.250000 0.750000 0.500000 x + x As 1 0.750000 0.250000 -0.000000 x + x As 2 0.250000 0.750000 -0.000000 x + x As 3 0.750000 0.750000 0.341745 x + x As 4 0.250000 0.250000 0.658255 x + x Yb 1 0.250000 0.250000 0.236379 x + x Yb 2 0.750000 0.750000 0.763621 x + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + + + LBFGS: Final Enthalpy = -2.79984287E+004 eV + LBFGS: Final = 709.25064 cm-1 + + ******************************** Symmetrised Forces ******************************** + * * + * Cartesian components (eV/A) * + * -------------------------------------------------------------------------------- * + * x y z * + * * + * Cu 1 -0.00000 -0.00000 -0.00000 * + * Cu 2 -0.00000 -0.00000 -0.00000 * + * As 1 -0.00000 -0.00000 0.00000 * + * As 2 0.00000 -0.00000 0.00000 * + * As 3 -0.00000 -0.00000 -0.00051 * + * As 4 0.00000 0.00000 0.00049 * + * Yb 1 -0.00000 -0.00000 0.03391 * + * Yb 2 -0.00000 -0.00000 -0.03389 * + * * + ************************************************************************************ + + Pseudo atomic calculation performed for Cu 3d10 4s1 + + Converged in 67 iterations to a total energy of -1676.9944 eV + + + Pseudo atomic calculation performed for As 3d10 4s2 4p3 + + Converged in 31 iterations to a total energy of -2957.8543 eV + + + Pseudo atomic calculation performed for Yb 4f13 5s2 5p6 6s2 + + Converged in 41 iterations to a total energy of -6377.4802 eV + +Charge spilling parameter for spin component 1 = 0.12% +Charge spilling parameter for spin component 2 = 0.12% + + Orbital Populations + --------------------------------------------------------------- + Ion Atom Orbital Up Down Spin + --------------------------------------------------------------- + Cu 1 Dzz 0.982 0.982 -0.000 + Cu 1 Dzy 0.956 0.956 0.000 + Cu 1 Dzx 0.960 0.961 -0.000 + Cu 1 Dxx-yy 0.972 0.972 0.000 + Cu 1 Dxy 0.981 0.981 0.000 + Cu 1 S 0.414 0.414 0.000 + Cu 1 Px 0.187 0.187 0.000 + Cu 1 Py 0.168 0.168 -0.000 + Cu 1 Pz 0.225 0.225 0.000 + Cu 2 Dzz 0.982 0.982 0.000 + Cu 2 Dzy 0.956 0.956 0.000 + Cu 2 Dzx 0.961 0.961 0.000 + Cu 2 Dxx-yy 0.972 0.972 -0.000 + Cu 2 Dxy 0.981 0.981 0.000 + Cu 2 S 0.414 0.414 0.000 + Cu 2 Px 0.187 0.187 -0.000 + Cu 2 Py 0.168 0.168 0.000 + Cu 2 Pz 0.225 0.225 -0.000 + As 1 Dzz 1.000 1.000 -0.000 + As 1 Dzy 1.000 1.000 -0.000 + As 1 Dzx 1.000 1.000 0.000 + As 1 Dxx-yy 1.000 1.000 -0.000 + As 1 Dxy 1.000 1.000 -0.000 + As 1 S 0.535 0.535 0.000 + As 1 Px 0.500 0.500 -0.000 + As 1 Py 0.510 0.511 -0.000 + As 1 Pz 0.698 0.698 0.000 + As 1 S 0.396 0.396 0.000 + As 2 Dzz 1.000 1.000 -0.000 + As 2 Dzy 1.000 1.000 -0.000 + As 2 Dzx 1.000 1.000 0.000 + As 2 Dxx-yy 1.000 1.000 -0.000 + As 2 Dxy 1.000 1.000 -0.000 + As 2 S 0.535 0.535 0.000 + As 2 Px 0.500 0.500 -0.000 + As 2 Py 0.511 0.511 0.000 + As 2 Pz 0.698 0.698 0.000 + As 2 S 0.396 0.396 -0.000 + As 3 Dzz 1.000 1.000 -0.000 + As 3 Dzy 1.000 1.000 -0.000 + As 3 Dzx 1.000 1.000 -0.000 + As 3 Dxx-yy 1.000 1.000 -0.000 + As 3 Dxy 1.000 1.000 0.000 + As 3 S 0.650 0.650 -0.000 + As 3 Px 0.626 0.626 -0.000 + As 3 Py 0.603 0.603 -0.000 + As 3 Pz 0.591 0.591 0.000 + As 3 S -0.140 -0.140 0.000 + As 4 Dzz 1.000 1.000 -0.000 + As 4 Dzy 1.000 1.000 -0.000 + As 4 Dzx 1.000 1.000 -0.000 + As 4 Dxx-yy 1.000 1.000 -0.000 + As 4 Dxy 1.000 1.000 0.000 + As 4 S 0.650 0.650 0.000 + As 4 Px 0.626 0.625 0.000 + As 4 Py 0.603 0.603 0.000 + As 4 Pz 0.591 0.591 0.000 + As 4 S -0.140 -0.140 -0.000 + Yb 1 S 1.010 1.010 0.000 + Yb 1 Px 1.012 1.012 -0.000 + Yb 1 Py 1.013 1.013 0.000 + Yb 1 Pz 1.015 1.015 0.000 + Yb 1 Fxxx 0.984 0.984 -0.000 + Yb 1 Fyyy 0.984 0.984 -0.000 + Yb 1 Fzzz 0.985 0.985 -0.000 + Yb 1 Fxyz 0.971 0.971 -0.000 + Yb 1 Fz(xx-yy) 0.961 0.961 -0.000 + Yb 1 Fy(zz-xx) 0.965 0.965 -0.000 + Yb 1 Fx(yy-zz) 0.955 0.955 -0.000 + Yb 1 S 0.159 0.159 0.000 + Yb 1 Dzz 0.092 0.092 0.000 + Yb 1 Dzy 0.103 0.103 0.000 + Yb 1 Dzx 0.112 0.112 -0.000 + Yb 1 Dxx-yy 0.099 0.099 0.000 + Yb 1 Dxy 0.112 0.112 -0.000 + Yb 1 Px 0.073 0.073 0.000 + Yb 1 Py 0.050 0.050 0.000 + Yb 1 Pz 0.031 0.031 0.000 + Yb 2 S 1.010 1.010 -0.000 + Yb 2 Px 1.012 1.012 0.000 + Yb 2 Py 1.013 1.013 0.000 + Yb 2 Pz 1.015 1.015 -0.000 + Yb 2 Fxxx 0.984 0.984 0.000 + Yb 2 Fyyy 0.984 0.984 -0.000 + Yb 2 Fzzz 0.985 0.985 0.000 + Yb 2 Fxyz 0.971 0.971 0.000 + Yb 2 Fz(xx-yy) 0.961 0.960 0.000 + Yb 2 Fy(zz-xx) 0.965 0.965 0.000 + Yb 2 Fx(yy-zz) 0.955 0.955 0.000 + Yb 2 S 0.159 0.159 -0.000 + Yb 2 Dzz 0.092 0.092 -0.000 + Yb 2 Dzy 0.103 0.103 -0.000 + Yb 2 Dzx 0.112 0.112 -0.000 + Yb 2 Dxx-yy 0.099 0.099 -0.000 + Yb 2 Dxy 0.112 0.112 0.000 + Yb 2 Px 0.073 0.073 -0.000 + Yb 2 Py 0.050 0.050 -0.000 + Yb 2 Pz 0.031 0.031 -0.000 + --------------------------------------------------------------- + Total: 65.000 65.000 -0.000 + --------------------------------------------------------------- + + Atomic Populations (Mulliken) + ----------------------------- +Species Ion Spin s p d f Total Charge(e) Spin(hbar/2) +========================================================================================= + Cu 1 up: 0.41 0.58 4.85 0.00 5.84 -0.69 0.00 + 1 dn: 0.41 0.58 4.85 0.00 5.84 + Cu 2 up: 0.41 0.58 4.85 0.00 5.84 -0.69 0.00 + 2 dn: 0.41 0.58 4.85 0.00 5.84 + As 1 up: 0.93 1.71 5.00 0.00 7.64 -0.28 -0.00 + 1 dn: 0.93 1.71 5.00 0.00 7.64 + As 2 up: 0.93 1.71 5.00 0.00 7.64 -0.28 -0.00 + 2 dn: 0.93 1.71 5.00 0.00 7.64 + As 3 up: 0.51 1.82 5.00 0.00 7.33 0.34 0.00 + 3 dn: 0.51 1.82 5.00 0.00 7.33 + As 4 up: 0.51 1.82 5.00 0.00 7.33 0.34 0.00 + 4 dn: 0.51 1.82 5.00 0.00 7.33 + Yb 1 up: 1.17 3.19 0.52 6.80 11.68 0.63 -0.00 + 1 dn: 1.17 3.19 0.52 6.80 11.69 + Yb 2 up: 1.17 3.19 0.52 6.80 11.69 0.63 0.00 + 2 dn: 1.17 3.19 0.52 6.80 11.68 +========================================================================================= + + Bond Population Spin Length (A) +================================================================================ + Cu 2 -- As 4 -0.61 0.00 2.46326 + Cu 1 -- As 4 -0.61 0.00 2.46326 + Cu 2 -- As 3 -0.61 -0.00 2.46326 + Cu 1 -- As 3 -0.61 -0.00 2.46326 + As 1 -- As 2 -17.17 0.00 2.71670 + Cu 1 -- Cu 2 0.93 0.00 2.71670 + As 3 -- Yb 1 -0.52 0.00 2.90420 + As 4 -- Yb 2 -0.52 -0.00 2.90420 + As 2 -- Yb 2 0.29 0.00 2.99904 + As 1 -- Yb 2 0.29 0.00 2.99904 + As 2 -- Yb 1 0.29 -0.00 2.99904 + As 1 -- Yb 1 0.29 -0.00 2.99904 +================================================================================ + + +Writing analysis data to YbCuAs2.castep_bin + + A BibTeX formatted list of references used in this run has been written to + YbCuAs2.bib + +Initialisation time = 19.11 s +Calculation time = 8231.44 s +Finalisation time = 0.30 s +Total time = 8250.85 s +Peak Memory Use = 3124812 kB + +-------------------------------------------------+ + | | + | CCC AA SSS TTTTT EEEEE PPPP | + | C A A S T E P P | + | C AAAA SS T EEE PPPP | + | C A A S T E P | + | CCC A A SSS T EEEEE P | + | | + +-------------------------------------------------+ + | | + | Welcome to Academic Release CASTEP version 18.1 | + | Ab Initio Total Energy Program | + | | + | Authors: | + | M. Segall, M. Probert, C. Pickard, P. Hasnip, | + | S. Clark, K. Refson, J. R. Yates, M. Payne | + | | + | Contributors: | + | P. Lindan, P. Haynes, J. White, V. Milman, | + | N. Govind, M. Gibson, P. Tulip, V. Cocula, | + | B. Montanari, D. Quigley, M. Glover, | + | L. Bernasconi, A. Perlov, M. Plummer, | + | E. McNellis, J. Meyer, J. Gale, D. Jochym | + | J. Aarons, B. Walker, R. Gillen, D. Jones | + | T. Green, I. J. Bush, C. J. Armstrong, | + | E. J. Higgins, E. L. Brown, M. S. McFly, | + | J. Wilkins, B-C. Shih, P. J. P. Byrne | + | | + | Copyright (c) 2000 - 2017 | + | | + | Distributed under the terms of an | + | Agreement between the United Kingdom | + | Car-Parrinello (UKCP) Consortium, | + | Daresbury Laboratory and Accelrys, Inc. | + | | + | Please cite | + | | + | "First principles methods using CASTEP" | + | | + | Zeitschrift fuer Kristallographie | + | 220(5-6) pp. 567-570 (2005) | + | | + | S. J. Clark, M. D. Segall, C. J. Pickard, | + | P. J. Hasnip, M. J. Probert, K. Refson, | + | M. C. Payne | + | | + | in all publications arising from | + | your use of CASTEP | + | | + +-------------------------------------------------+ + + + Compiled for linux_x86_64_ifort17 on Wed, 28 Feb 2018 17:00:19 +0000 + from code version baee3ec33e17+ Mon, 11 Dec 2017 11:05:17 +0000 + Compiler: Intel Fortran 17.0.2.174; Optimisation: fast + MATHLIBS: Intel MKL(2017.0.2) (LAPACK version 3.7.0) + FFT Lib : mkl + Fundamental constants values: CODATA 2014 + + Run started: Tue, 07 Mar 2023 21:53:59 +0000 +Reading continuation data from model file YbCuAs2.castep_bin + + Atomic calculation performed for Cu: 1s2 2s2 2p6 3s2 3p6 3d10 4s1 + + Converged in 144 iterations to an ae energy of -45030.712 eV + + ============================================================ + | Pseudopotential Report - Date of generation 7-03-2023 | + ------------------------------------------------------------ + | Element: Cu Ionic charge: 11.00 Level of theory: PBE | + | Atomic Solver: Koelling-Harmon | + | | + | Reference Electronic Structure | + | Orbital Occupation Energy | + | 3d 10.000 -0.185 | + | 4s 1.000 -0.169 | + | | + | Pseudopotential Definition | + | Beta l e Rc scheme norm | + | 1 0 -0.169 1.996 qc 0 | + | 2 0 0.250 1.996 qc 0 | + | 3 1 0.000 1.996 qc 0 | + | 4 1 0.250 1.996 qc 0 | + | 5 2 -0.185 1.996 qc 0 | + | 6 2 0.250 1.996 qc 0 | + | loc 3 0.000 2.206 pn 0 | + | | + | Augmentation charge Rinner = 0.999 | + | Partial core correction Rc = 0.999 | + ------------------------------------------------------------ + | "3|2.2|2.0|1.0|10|12|13|40:41:32(qc=6)" | + ------------------------------------------------------------ + | Author: Chris J. Pickard, Cambridge University | + ============================================================ + + Atomic calculation performed for As: 1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p3 + + Converged in 83 iterations to an ae energy of -61519.639 eV + + ============================================================ + | Pseudopotential Report - Date of generation 7-03-2023 | + ------------------------------------------------------------ + | Element: As Ionic charge: 15.00 Level of theory: PBE | + | Atomic Solver: Koelling-Harmon | + | | + | Reference Electronic Structure | + | Orbital Occupation Energy | + | 3d 10.000 -1.494 | + | 4s 2.000 -0.533 | + | 4p 3.000 -0.191 | + | | + | Pseudopotential Definition | + | Beta l e Rc scheme norm | + | 1 0 -0.533 2.004 qc 0 | + | 2 0 0.250 2.004 qc 0 | + | 3 1 -0.191 2.004 qc 0 | + | 4 1 0.250 2.004 qc 0 | + | 5 2 -1.494 2.004 qc 0 | + | 6 2 0.250 2.004 qc 0 | + | loc 3 0.000 2.004 pn 0 | + | | + | Augmentation charge Rinner = 1.400 | + | Partial core correction Rc = 1.400 | + ------------------------------------------------------------ + | "3|2.0|10|12|13|40:41:32(qc=6)" | + ------------------------------------------------------------ + | Author: Chris J. Pickard, Cambridge University | + ============================================================ + + Atomic calculation performed for Yb: + 1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p6 4d10 4f13 5s2 5p6 6s2 + + Converged in 130 iterations to an ae energy of -382575.340 eV + + ============================================================ + | Pseudopotential Report - Date of generation 7-03-2023 | + ------------------------------------------------------------ + | Element: Yb Ionic charge: 24.00 Level of theory: PBE | + | Atomic Solver: Koelling-Harmon | + | | + | Reference Electronic Structure | + | Orbital Occupation Energy | + | 5s 2.000 -2.508 | + | 5p 6.000 -1.461 | + | 4f 13.000 -0.678 | + | 6s 2.000 -0.402 | + | | + | Pseudopotential Definition | + | Beta l e Rc scheme norm | + | 1 0 -2.508 2.103 qc 0 | + | 2 0 -0.402 2.103 qc 0 | + | 3 0 0.250 2.103 qc 0 | + | 4 1 -1.461 2.103 qc 0 | + | 5 1 0.250 2.103 qc 0 | + | 6 3 -0.678 2.103 qc 0 | + | 7 3 0.250 2.103 qc 0 | + | loc 2 0.000 2.103 pn 0 | + | | + | Augmentation charge Rinner = 1.469 | + | Partial core correction Rc = 1.469 | + ------------------------------------------------------------ + | "2|2.1|10|12|13|50U:60:51:43{4f13}(qc=6)" | + ------------------------------------------------------------ + | Author: Chris J. Pickard, Cambridge University | + ============================================================ + + Pseudo atomic calculation performed for Cu 3d10 4s1 + + Converged in 67 iterations to a total energy of -1676.9944 eV + + + Pseudo atomic calculation performed for As 3d10 4s2 4p3 + + Converged in 31 iterations to a total energy of -2957.8543 eV + + + Pseudo atomic calculation performed for Yb 4f13 5s2 5p6 6s2 + + Converged in 41 iterations to a total energy of -6377.4802 eV + +Initialising basis set for model. +Reinitialising basis set for current geometry. +Continuing from previous run without ground state wavefunction. +Continuing from previous run with ground state density. + Info: WRITE_FORMATTED_DENSITY modified from F to T + Calculation not parallelised. + + ************************************ Title ************************************ + + + ***************************** General Parameters ****************************** + + output verbosity : normal (1) + continuing from : YbCuAs2.castep_bin + write checkpoint data to : YbCuAs2.check + type of calculation : geometry optimization + stress calculation : off + density difference calculation : off + electron localisation func (ELF) calculation : off + Hirshfeld analysis : off + unlimited duration calculation + timing information : on + memory usage estimate : on + write extra output files : on + write final potential to formatted file : off + write final density to formatted file : on + write structure in CELL formatted file : on + write BibTeX reference list : on + write OTFG pseudopotential files : on + write electrostatic potential file : on + write bands file : on + checkpoint writing : write castep_bin only + + output length unit : A + output mass unit : amu + output time unit : ps + output charge unit : e + output spin unit : hbar/2 + output energy unit : eV + output force unit : eV/A + output velocity unit : A/ps + output pressure unit : GPa + output inv_length unit : 1/A + output frequency unit : cm-1 + output force constant unit : eV/A**2 + output volume unit : A**3 + output IR intensity unit : (D/A)**2/amu + output dipole unit : D + output efield unit : eV/A/e + output entropy unit : J/mol/K + + wavefunctions paging : none + random number generator seed : 170554468 + data distribution : optimal for this architecture + optimization strategy : maximize speed(+++) + + *********************** Exchange-Correlation Parameters *********************** + + using functional : Perdew Burke Ernzerhof + relativistic treatment : Koelling-Harmon + DFT+D: Semi-empirical dispersion correction : off + + ************************* Pseudopotential Parameters ************************** + + pseudopotential representation : reciprocal space + representation : reciprocal space + spin-orbit coupling : off + + **************************** Basis Set Parameters ***************************** + + plane wave basis set cut-off : 850.0000 eV + size of standard grid : 1.7500 + size of fine gmax : 26.1388 1/A + finite basis set correction : none + + **************************** Electronic Parameters **************************** + + number of electrons : 130.0 + net charge of system : 0.000 + net spin of system : 0.000 + number of up spins : 65.00 + number of down spins : 65.00 + treating system as spin-polarized + number of bands : 78 + + ********************* Electronic Minimization Parameters ********************** + + Method: Treating system as metallic with density mixing treatment of electrons, + and number of SD steps : 1 + and number of CG steps : 4 + + total energy / atom convergence tol. : 0.1000E-07 eV + eigen-energy convergence tolerance : 0.1231E-08 eV + max force / atom convergence tol. : ignored + convergence tolerance window : 3 cycles + max. number of SCF cycles : 200 + number of fixed-spin iterations : 10 + smearing scheme : Gaussian + smearing width : 0.2000 eV + Fermi energy convergence tolerance : 0.2721E-13 eV + periodic dipole correction : NONE + + ************************** Density Mixing Parameters ************************** + + density-mixing scheme : Pulay + max. length of mixing history : 20 + charge density mixing amplitude : 0.8000 + spin density mixing amplitude : 2.000 + cut-off energy for mixing : 850.0 eV + + *********************** Population Analysis Parameters ************************ + + Population analysis with cutoff : 3.000 A + Population analysis output : summary and pdos components + + ********************** Geometry Optimization Parameters *********************** + + optimization method : LBFGS + max. no. of LBFGS updates : unbounded + variable cell method : fixed basis size + max. number of steps : 200 + estimated bulk modulus : 500.0 GPa + estimated : 1668. cm-1 + geom line minimiser : on + with line minimiser tolerance : 0.4000 + with spin fully able to relax for all steps + total energy convergence tolerance : 0.2000E-04 eV/atom + max ionic |force| tolerance : 0.5000E-01 eV/A + max ionic |displacement| tolerance : 0.1000E-02 A + max |stress component| tolerance : 0.1000 GPa + convergence tolerance window : 2 steps + backup results every : 3600 seconds + write geom trajectory file : on + + ******************************************************************************* + + + ------------------------------- + Unit Cell + ------------------------------- + Real Lattice(A) Reciprocal Lattice(1/A) + 3.8420000 0.0000000 0.0000000 1.635394406 0.000000000 0.000000000 + 0.0000000 3.8420000 0.0000000 0.000000000 1.635394406 0.000000000 + 0.0000000 0.0000000 9.7430000 0.000000000 0.000000000 0.644892262 + + Lattice parameters(A) Cell Angles + a = 3.842000 alpha = 90.000000 + b = 3.842000 beta = 90.000000 + c = 9.743000 gamma = 90.000000 + + Current cell volume = 143.816072 A**3 + density = 5.373936 AMU/A**3 + = 8.923631 g/cm^3 + + ------------------------------- + Cell Contents + ------------------------------- + Total number of ions in cell = 8 + Total number of species in cell = 3 + Max number of any one species = 4 + + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + x Element Atom Fractional coordinates of atoms x + x Number u v w x + x----------------------------------------------------------x + x Cu 1 0.750000 0.250000 0.500000 x + x Cu 2 0.250000 0.750000 0.500000 x + x As 1 0.750000 0.250000 -0.000000 x + x As 2 0.250000 0.750000 -0.000000 x + x As 3 0.750000 0.750000 0.341745 x + x As 4 0.250000 0.250000 0.658255 x + x Yb 1 0.250000 0.250000 0.236379 x + x Yb 2 0.750000 0.750000 0.763621 x + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + + + No user defined ionic velocities + + ------------------------------- + Details of Species + ------------------------------- + + Mass of species in AMU + Cu 63.5460000 + As 74.9216000 + Yb 173.0400000 + + Electric Quadrupole Moment (Barn) + Cu -0.2200000 Isotope 63 + As 0.3140000 Isotope 75 + Yb 2.8000000 Isotope173 + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + | Element Atom Initial Initial magnetic | + | Number spin polarization moment (uB) | + |--------------------------------------------------------------------| + | Cu 1 0.000000 0.000 | + | Cu 2 0.000000 0.000 | + | As 1 0.000000 0.000 | + | As 2 0.000000 0.000 | + | As 3 0.000000 0.000 | + | As 4 0.000000 0.000 | + | Yb 1 0.041667 1.000 | + | Yb 2 -0.041667 -1.000 | + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + + + Files used for pseudopotentials: + Cu 3|2.2|2.0|1.0|10|12|13|40:41:32(qc=6) + As 3|2.0|10|12|13|40:41:32(qc=6) + Yb 2|2.1|10|12|13|50U:60:51:43{4f13}(qc=6) + + ------------------------------- + k-Points For BZ Sampling + ------------------------------- + MP grid size for SCF calculation is 10 10 4 + with an offset of 0.000 0.000 0.000 + Number of kpoints used = 30 + + ------------------------------- + Symmetry and Constraints + ------------------------------- + + Maximum deviation from symmetry = 0.853095E-15 ANG + + Number of symmetry operations = 8 + Number of ionic constraints = 3 + Point group of crystal = 12: C4v, 4mm, 4 mm + Space group of crystal = 129: P4/nmm, P 4ab 2ab -1ab + + Set iprint > 1 for details on symmetry rotations/translations + + Centre of mass is constrained + Set iprint > 1 for details of linear ionic constraints + + Number of cell constraints= 6 + Cell constraints are: 0 0 0 0 0 0 + + External pressure/stress (GPa) + 0.00000 0.00000 0.00000 + 0.00000 0.00000 + 0.00000 + ++---------------- MEMORY AND SCRATCH DISK ESTIMATES PER PROCESS --------------+ +| Memory Disk | +| Baseline code, static data and system overhead 92.0 MB 0.0 MB | +| BLAS internal memory storage 0.0 MB 0.0 MB | +| Model and support data 1183.2 MB 0.0 MB | +| Band structure calculation requirements 1778.5 MB 0.0 MB | +| Force calculation requirements 20.4 MB 0.0 MB | +| ----------------------------- | +| Approx. total storage required per process 3053.7 MB 0.0 MB | +| | +| Requirements will fluctuate during execution and may exceed these estimates | ++-----------------------------------------------------------------------------+ + Using band-structure calculation to reconstruct wavefunctions from groundstate + density. + ===================================================================== + + + + + B A N D S T R U C T U R E C A L C U L A T I O N + + + + + + ================================================================= + + + + + + Band Structure Calculation: Progress report on root process + + + + + + There are 30 BS k-points. Root process contains 30 of them. + + + + + + Spin= 1 of 2, K-point= 1 of 30 completed, Time: 43.37s. + + + Spin= 1 of 2, K-point= 2 of 30 completed, Time: 45.13s. + + + Spin= 1 of 2, K-point= 3 of 30 completed, Time: 44.79s. + + + Spin= 1 of 2, K-point= 4 of 30 completed, Time: 43.33s. + + + Spin= 1 of 2, K-point= 5 of 30 completed, Time: 43.93s. + + + Spin= 1 of 2, K-point= 6 of 30 completed, Time: 43.05s. + + + Spin= 1 of 2, K-point= 7 of 30 completed, Time: 44.17s. + + + Spin= 1 of 2, K-point= 8 of 30 completed, Time: 43.14s. + + + Spin= 1 of 2, K-point= 9 of 30 completed, Time: 43.71s. + + + Spin= 1 of 2, K-point= 10 of 30 completed, Time: 43.46s. + + + Spin= 1 of 2, K-point= 11 of 30 completed, Time: 42.61s. + + + Spin= 1 of 2, K-point= 12 of 30 completed, Time: 44.43s. + + + Spin= 1 of 2, K-point= 13 of 30 completed, Time: 43.53s. + + + Spin= 1 of 2, K-point= 14 of 30 completed, Time: 43.64s. + + + Spin= 1 of 2, K-point= 15 of 30 completed, Time: 44.62s. + + + Spin= 1 of 2, K-point= 16 of 30 completed, Time: 44.85s. + + + Spin= 1 of 2, K-point= 17 of 30 completed, Time: 45.58s. + + + Spin= 1 of 2, K-point= 18 of 30 completed, Time: 44.32s. + + + Spin= 1 of 2, K-point= 19 of 30 completed, Time: 44.34s. + + + Spin= 1 of 2, K-point= 20 of 30 completed, Time: 43.80s. + + + Spin= 1 of 2, K-point= 21 of 30 completed, Time: 44.24s. + + + Spin= 1 of 2, K-point= 22 of 30 completed, Time: 44.63s. + + + Spin= 1 of 2, K-point= 23 of 30 completed, Time: 47.63s. + + + Spin= 1 of 2, K-point= 24 of 30 completed, Time: 43.64s. + + + Spin= 1 of 2, K-point= 25 of 30 completed, Time: 43.90s. + + + Spin= 1 of 2, K-point= 26 of 30 completed, Time: 40.53s. + + + Spin= 1 of 2, K-point= 27 of 30 completed, Time: 43.62s. + + + Spin= 1 of 2, K-point= 28 of 30 completed, Time: 43.96s. + + + Spin= 1 of 2, K-point= 29 of 30 completed, Time: 42.71s. + + + Spin= 1 of 2, K-point= 30 of 30 completed, Time: 42.20s. + + + Spin= 2 of 2, K-point= 1 of 30 completed, Time: 43.94s. + + + Spin= 2 of 2, K-point= 2 of 30 completed, Time: 44.03s. + + + Spin= 2 of 2, K-point= 3 of 30 completed, Time: 43.77s. + + + Spin= 2 of 2, K-point= 4 of 30 completed, Time: 43.14s. + + + Spin= 2 of 2, K-point= 5 of 30 completed, Time: 44.87s. + + + Spin= 2 of 2, K-point= 6 of 30 completed, Time: 44.87s. + + + Spin= 2 of 2, K-point= 7 of 30 completed, Time: 42.46s. + + + Spin= 2 of 2, K-point= 8 of 30 completed, Time: 43.50s. + + + Spin= 2 of 2, K-point= 9 of 30 completed, Time: 43.12s. + + + Spin= 2 of 2, K-point= 10 of 30 completed, Time: 43.04s. + + + Spin= 2 of 2, K-point= 11 of 30 completed, Time: 45.25s. + + + Spin= 2 of 2, K-point= 12 of 30 completed, Time: 45.20s. + + + Spin= 2 of 2, K-point= 13 of 30 completed, Time: 44.60s. + + + Spin= 2 of 2, K-point= 14 of 30 completed, Time: 43.54s. + + + Spin= 2 of 2, K-point= 15 of 30 completed, Time: 44.17s. + + + Spin= 2 of 2, K-point= 16 of 30 completed, Time: 45.20s. + + + Spin= 2 of 2, K-point= 17 of 30 completed, Time: 43.25s. + + + Spin= 2 of 2, K-point= 18 of 30 completed, Time: 43.37s. + + + Spin= 2 of 2, K-point= 19 of 30 completed, Time: 43.88s. + + + Spin= 2 of 2, K-point= 20 of 30 completed, Time: 44.53s. + + + Spin= 2 of 2, K-point= 21 of 30 completed, Time: 43.46s. + + + Spin= 2 of 2, K-point= 22 of 30 completed, Time: 44.93s. + + + Spin= 2 of 2, K-point= 23 of 30 completed, Time: 43.08s. + + + Spin= 2 of 2, K-point= 24 of 30 completed, Time: 44.41s. + + + Spin= 2 of 2, K-point= 25 of 30 completed, Time: 45.60s. + + + Spin= 2 of 2, K-point= 26 of 30 completed, Time: 42.85s. + + + Spin= 2 of 2, K-point= 27 of 30 completed, Time: 48.47s. + + + Spin= 2 of 2, K-point= 28 of 30 completed, Time: 45.47s. + + + Spin= 2 of 2, K-point= 29 of 30 completed, Time: 44.35s. + + + Spin= 2 of 2, K-point= 30 of 30 completed, Time: 42.09s. + + + Finished BS calculation on root process (waiting for others). + + + + + + ================================================================= + + + Electronic energies + + + 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6.153607 + + + 60 6.157814 + + + 61 6.160778 + + + 62 6.165133 + + + 63 6.167416 + + + 64 6.172213 + + + 65 6.185168 + + + 66 6.191236 + + + 67 8.995194 + + + 68 9.012843 + + + 69 10.641873 + + + 70 10.917077 + + + 71 11.482427 + + + 72 11.791488 + + + 73 12.513342 + + + 74 12.565052 + + + 75 12.903051 + + + 76 13.113275 + + + 77 13.181053 + + + 78 13.242333 + + ===================================================================== + ++---------------- MEMORY AND SCRATCH DISK ESTIMATES PER PROCESS --------------+ +| Memory Disk | +| Model and support data 1185.8 MB 0.0 MB | +| Electronic energy minimisation requirements 1250.8 MB 0.0 MB | +| Geometry minimisation requirements 1844.3 MB 0.0 MB | +| ----------------------------- | +| Approx. total storage required per process 4280.8 MB 0.0 MB | +| | +| Requirements will fluctuate during execution and may exceed these estimates | ++-----------------------------------------------------------------------------+ + + LBFGS: Restarting previous geometry optimization. + + ******************************** Symmetrised Forces ******************************** + * * + * Cartesian components (eV/A) * + * -------------------------------------------------------------------------------- * + * x y z * + * * + * Cu 1 -0.00000 0.00000 -0.00015 * + * Cu 2 0.00000 -0.00000 -0.00015 * + * As 1 0.00000 0.00000 -0.00009 * + * As 2 0.00000 -0.00000 -0.00009 * + * As 3 -0.00000 -0.00000 -0.00056 * + * As 4 -0.00000 -0.00000 0.00034 * + * Yb 1 -0.00000 0.00000 0.03359 * + * Yb 2 -0.00000 -0.00000 -0.03290 * + * * + ************************************************************************************ + LBFGS: finished iteration 0 with enthalpy= -2.79984287E+004 eV + + +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS + | Parameter | value | tolerance | units | OK? | <-- LBFGS + +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS + | dE/ion | 0.000000E+000 | 2.000000E-005 | eV | No | <-- LBFGS + | |F|max | 3.359244E-002 | 5.000000E-002 | eV/A | Yes | <-- LBFGS + | |dR|max | 0.000000E+000 | 1.000000E-003 | A | No | <-- LBFGS + +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS + + +================================================================================ + Starting LBFGS iteration 1 ... +================================================================================ + + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | Step | lambda | F.delta' | enthalpy | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | previous | 0.000000 | 0.016821 | -27998.428695 | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + + +-------------------------------------------------------------------------------- + LBFGS: starting iteration 1 with trial guess (lambda= 1.000000) +-------------------------------------------------------------------------------- + + ------------------------------- + Cell Contents + ------------------------------- + + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + x Element Atom Fractional coordinates of atoms x + x Number u v w x + x---------------------------------------------------------------x + x Cu 1 0.750000 0.250000 0.500000 x + x Cu 2 0.250000 0.750000 0.500000 x + x As 1 0.750000 0.250000 -0.000000 x + x As 2 0.250000 0.750000 -0.000000 x + x As 3 0.750000 0.750000 0.341745 x + x As 4 0.250000 0.250000 0.658255 x + x Yb 1 0.250000 0.250000 0.236382 x + x Yb 2 0.750000 0.750000 0.763618 x + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + + +------------------------------------------------------------------------ <-- SCF +SCF loop Energy Fermi Energy gain Timer <-- SCF + energy per atom (sec) <-- SCF +------------------------------------------------------------------------ <-- SCF +Initial -2.78846958E+004 0.00000000E+000 2724.34 <-- SCF + 1 -2.80066289E+004 5.88109433E+000 1.52416274E+001 2872.40 <-- SCF + 2 -2.80066598E+004 5.88050066E+000 3.87039611E-003 3028.51 <-- SCF + Warning: There are no empty bands for at least one kpoint and spin; this may + slow the convergence and/or lead to an inaccurate groundstate. + If this warning persists, you should consider increasing nextra_bands + and/or reducing smearing_width in the param file. + Recommend using nextra_bands of 21 to 33. + + 3 -2.80868551E+004 1.36328057E+001 1.00244068E+001 3178.74 <-- SCF + Warning: There are no empty bands for at least one kpoint and spin; this may + slow the convergence and/or lead to an inaccurate groundstate. + If this warning persists, you should consider increasing nextra_bands + and/or reducing smearing_width in the param file. + Recommend using nextra_bands of 21 to 33. + + 4 -2.80878685E+004 1.35158223E+001 1.26680108E-001 3336.33 <-- SCF + 5 -2.80087909E+004 8.05459867E+000 -9.88470347E+000 3501.96 <-- SCF + 6 -2.80115820E+004 8.05856016E+000 3.48888851E-001 3646.77 <-- SCF + 7 -2.80027805E+004 6.18301595E+000 -1.10019282E+000 3801.67 <-- SCF + 8 -2.80013448E+004 6.26672324E+000 -1.79456969E-001 3953.43 <-- SCF + 9 -2.80004319E+004 6.32467781E+000 -1.14118337E-001 4121.23 <-- SCF + 10 -2.79990792E+004 6.44129410E+000 -1.69082420E-001 4279.06 <-- SCF + 11 -2.79985588E+004 6.52721798E+000 -6.50449588E-002 4451.61 <-- SCF + 12 -2.79984484E+004 6.57443321E+000 -1.38054569E-002 4613.66 <-- SCF + 13 -2.79984701E+004 6.75743215E+000 2.71612180E-003 4776.76 <-- SCF + 14 -2.79984377E+004 6.69239592E+000 -4.04801072E-003 4928.20 <-- SCF + 15 -2.79984324E+004 6.67439964E+000 -6.71729163E-004 5095.72 <-- SCF + 16 -2.79984571E+004 6.73660823E+000 3.09084395E-003 5245.94 <-- SCF + 17 -2.79984453E+004 6.71183438E+000 -1.47850250E-003 5382.62 <-- SCF + 18 -2.79984335E+004 6.67481266E+000 -1.47251786E-003 5531.94 <-- SCF + 19 -2.79984405E+004 6.69515079E+000 8.71325486E-004 5678.43 <-- SCF + 20 -2.79984288E+004 6.64282138E+000 -1.45076289E-003 5823.94 <-- SCF + 21 -2.79984292E+004 6.64680002E+000 4.88184620E-005 5964.60 <-- SCF + 22 -2.79984288E+004 6.64049121E+000 -4.82323708E-005 6111.24 <-- SCF + 23 -2.79984287E+004 6.63553085E+000 -1.56174736E-005 6268.29 <-- SCF + 24 -2.79984287E+004 6.63389018E+000 -9.19627464E-008 6422.70 <-- SCF + 25 -2.79984287E+004 6.63368102E+000 -9.04600417E-008 6557.15 <-- SCF + 26 -2.79984287E+004 6.63357613E+000 -2.02114176E-007 6680.14 <-- SCF + 27 -2.79984287E+004 6.63346732E+000 -2.46191452E-007 6806.58 <-- SCF + 28 -2.79984287E+004 6.63361210E+000 -5.94487168E-007 6935.04 <-- SCF + 29 -2.79984287E+004 6.63422526E+000 -9.81350501E-007 7073.71 <-- SCF + 30 -2.79984287E+004 6.63450390E+000 -4.74981537E-007 7210.86 <-- SCF + 31 -2.79984287E+004 6.63482299E+000 -5.84846811E-007 7352.43 <-- SCF + 32 -2.79984287E+004 6.63507201E+000 3.18537831E-008 7472.28 <-- SCF + 33 -2.79984287E+004 6.63498095E+000 3.48568724E-009 7555.11 <-- SCF + 34 -2.79984287E+004 6.63490798E+000 2.98684804E-009 7638.09 <-- SCF +------------------------------------------------------------------------ <-- SCF + +Integrated Spin Density = -0.348554E-02 hbar/2 +Integrated |Spin Density| = 0.154370E-01 hbar/2 + +Final energy, E = -27998.30223697 eV +Final free energy (E-TS) = -27998.42869904 eV +(energies not corrected for finite basis set) + +NB est. 0K energy (E-0.5TS) = -27998.36546801 eV + + + ******************************** Symmetrised Forces ******************************** + * * + * Cartesian components (eV/A) * + * -------------------------------------------------------------------------------- * + * x y z * + * * + * Cu 1 0.00000 -0.00000 0.00001 * + * Cu 2 -0.00000 0.00000 0.00001 * + * As 1 -0.00000 0.00000 0.00001 * + * As 2 0.00000 -0.00000 0.00001 * + * As 3 0.00000 0.00000 -0.00051 * + * As 4 0.00000 0.00000 0.00050 * + * Yb 1 0.00000 0.00000 0.03372 * + * Yb 2 0.00000 0.00000 -0.03375 * + * * + ************************************************************************************ + + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | Step | lambda | F.delta' | enthalpy | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | previous | 0.000000 | 0.016821 | -27998.428695 | <-- min LBFGS + | trial step | 1.000000 | 0.017062 | -27998.428699 | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + + LBFGS: finished iteration 1 with enthalpy= -2.79984287E+004 eV + + +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS + | Parameter | value | tolerance | units | OK? | <-- LBFGS + +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS + | dE/ion | 4.692043E-007 | 2.000000E-005 | eV | Yes | <-- LBFGS + | |F|max | 3.374560E-002 | 5.000000E-002 | eV/A | Yes | <-- LBFGS + | |dR|max | 3.417327E-005 | 1.000000E-003 | A | Yes | <-- LBFGS + +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS + + LBFGS: Geometry optimization completed successfully. + +================================================================================ + LBFGS: Final Configuration: +================================================================================ + + ------------------------------- + Cell Contents + ------------------------------- + + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + x Element Atom Fractional coordinates of atoms x + x Number u v w x + x---------------------------------------------------------------x + x Cu 1 0.750000 0.250000 0.500000 x + x Cu 2 0.250000 0.750000 0.500000 x + x As 1 0.750000 0.250000 -0.000000 x + x As 2 0.250000 0.750000 -0.000000 x + x As 3 0.750000 0.750000 0.341745 x + x As 4 0.250000 0.250000 0.658255 x + x Yb 1 0.250000 0.250000 0.236382 x + x Yb 2 0.750000 0.750000 0.763618 x + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + + + LBFGS: Final Enthalpy = -2.79984287E+004 eV + LBFGS: Final unchanged from initial value + + ******************************** Symmetrised Forces ******************************** + * * + * Cartesian components (eV/A) * + * -------------------------------------------------------------------------------- * + * x y z * + * * + * Cu 1 0.00000 -0.00000 0.00001 * + * Cu 2 -0.00000 0.00000 0.00001 * + * As 1 -0.00000 0.00000 0.00001 * + * As 2 0.00000 -0.00000 0.00001 * + * As 3 0.00000 0.00000 -0.00051 * + * As 4 0.00000 0.00000 0.00050 * + * Yb 1 0.00000 0.00000 0.03372 * + * Yb 2 0.00000 0.00000 -0.03375 * + * * + ************************************************************************************ + + Pseudo atomic calculation performed for Cu 3d10 4s1 + + Converged in 67 iterations to a total energy of -1676.9944 eV + + + Pseudo atomic calculation performed for As 3d10 4s2 4p3 + + Converged in 31 iterations to a total energy of -2957.8543 eV + + + Pseudo atomic calculation performed for Yb 4f13 5s2 5p6 6s2 + + Converged in 41 iterations to a total energy of -6377.4802 eV + +Charge spilling parameter for spin component 1 = 0.12% +Charge spilling parameter for spin component 2 = 0.12% + + Orbital Populations + --------------------------------------------------------------- + Ion Atom Orbital Up Down Spin + --------------------------------------------------------------- + Cu 1 Dzz 0.982 0.982 0.000 + Cu 1 Dzy 0.956 0.956 0.000 + Cu 1 Dzx 0.961 0.961 0.000 + Cu 1 Dxx-yy 0.972 0.972 0.000 + Cu 1 Dxy 0.981 0.981 -0.000 + Cu 1 S 0.414 0.414 0.000 + Cu 1 Px 0.187 0.187 -0.000 + Cu 1 Py 0.168 0.168 0.000 + Cu 1 Pz 0.225 0.225 -0.000 + Cu 2 Dzz 0.982 0.982 -0.000 + Cu 2 Dzy 0.956 0.956 -0.000 + Cu 2 Dzx 0.961 0.961 0.000 + Cu 2 Dxx-yy 0.972 0.972 -0.000 + Cu 2 Dxy 0.981 0.981 -0.000 + Cu 2 S 0.414 0.414 0.000 + Cu 2 Px 0.187 0.187 0.000 + Cu 2 Py 0.168 0.168 -0.000 + Cu 2 Pz 0.225 0.225 0.000 + As 1 Dzz 1.000 1.000 0.000 + As 1 Dzy 1.000 1.000 0.000 + As 1 Dzx 1.000 1.000 -0.000 + As 1 Dxx-yy 1.000 1.000 -0.000 + As 1 Dxy 1.000 1.000 0.000 + As 1 S 0.535 0.535 -0.000 + As 1 Px 0.500 0.500 0.000 + As 1 Py 0.511 0.511 0.000 + As 1 Pz 0.698 0.698 -0.000 + As 1 S 0.396 0.396 0.000 + As 2 Dzz 1.000 1.000 0.000 + As 2 Dzy 1.000 1.000 -0.000 + As 2 Dzx 1.000 1.000 -0.000 + As 2 Dxx-yy 1.000 1.000 -0.000 + As 2 Dxy 1.000 1.000 0.000 + As 2 S 0.535 0.535 -0.000 + As 2 Px 0.500 0.500 0.000 + As 2 Py 0.511 0.511 0.000 + As 2 Pz 0.698 0.698 0.000 + As 2 S 0.396 0.396 0.000 + As 3 Dzz 1.000 1.000 0.000 + As 3 Dzy 1.000 1.000 0.000 + As 3 Dzx 1.000 1.000 -0.000 + As 3 Dxx-yy 1.000 1.000 0.000 + As 3 Dxy 1.000 1.000 -0.000 + As 3 S 0.650 0.650 0.000 + As 3 Px 0.626 0.626 0.000 + As 3 Py 0.603 0.603 0.000 + As 3 Pz 0.591 0.591 0.000 + As 3 S -0.140 -0.140 -0.000 + As 4 Dzz 1.000 1.000 -0.000 + As 4 Dzy 1.000 1.000 0.000 + As 4 Dzx 1.000 1.000 0.000 + As 4 Dxx-yy 1.000 1.000 -0.000 + As 4 Dxy 1.000 1.000 0.000 + As 4 S 0.650 0.650 -0.000 + As 4 Px 0.625 0.626 -0.000 + As 4 Py 0.603 0.603 -0.000 + As 4 Pz 0.591 0.591 -0.000 + As 4 S -0.140 -0.140 -0.000 + Yb 1 S 1.010 1.010 -0.000 + Yb 1 Px 1.012 1.012 -0.000 + Yb 1 Py 1.013 1.013 -0.000 + Yb 1 Pz 1.015 1.015 -0.000 + Yb 1 Fxxx 0.984 0.984 0.000 + Yb 1 Fyyy 0.984 0.983 0.000 + Yb 1 Fzzz 0.985 0.985 0.001 + Yb 1 Fxyz 0.972 0.971 0.001 + Yb 1 Fz(xx-yy) 0.961 0.960 0.001 + Yb 1 Fy(zz-xx) 0.965 0.964 0.001 + Yb 1 Fx(yy-zz) 0.956 0.954 0.001 + Yb 1 S 0.159 0.159 -0.000 + Yb 1 Dzz 0.092 0.092 -0.000 + Yb 1 Dzy 0.103 0.103 0.000 + Yb 1 Dzx 0.112 0.112 0.000 + Yb 1 Dxx-yy 0.099 0.099 -0.000 + Yb 1 Dxy 0.112 0.112 0.000 + Yb 1 Px 0.073 0.073 -0.000 + Yb 1 Py 0.050 0.050 -0.000 + Yb 1 Pz 0.031 0.031 -0.000 + Yb 2 S 1.010 1.010 0.000 + Yb 2 Px 1.012 1.012 0.000 + Yb 2 Py 1.013 1.013 0.000 + Yb 2 Pz 1.016 1.015 0.000 + Yb 2 Fxxx 0.983 0.984 -0.001 + Yb 2 Fyyy 0.983 0.984 -0.001 + Yb 2 Fzzz 0.985 0.986 -0.001 + Yb 2 Fxyz 0.970 0.972 -0.002 + Yb 2 Fz(xx-yy) 0.960 0.961 -0.002 + Yb 2 Fy(zz-xx) 0.964 0.965 -0.002 + Yb 2 Fx(yy-zz) 0.954 0.956 -0.002 + Yb 2 S 0.159 0.159 -0.000 + Yb 2 Dzz 0.092 0.092 0.000 + Yb 2 Dzy 0.103 0.103 -0.000 + Yb 2 Dzx 0.112 0.112 -0.000 + Yb 2 Dxx-yy 0.099 0.099 0.000 + Yb 2 Dxy 0.112 0.112 -0.000 + Yb 2 Px 0.073 0.073 0.000 + Yb 2 Py 0.050 0.050 0.000 + Yb 2 Pz 0.031 0.031 -0.000 + --------------------------------------------------------------- + Total: 64.998 65.002 -0.004 + --------------------------------------------------------------- + + Atomic Populations (Mulliken) + ----------------------------- +Species Ion Spin s p d f Total Charge(e) Spin(hbar/2) +========================================================================================= + Cu 1 up: 0.41 0.58 4.85 0.00 5.85 -0.69 -0.00 + 1 dn: 0.41 0.58 4.85 0.00 5.85 + Cu 2 up: 0.41 0.58 4.85 0.00 5.85 -0.69 -0.00 + 2 dn: 0.41 0.58 4.85 0.00 5.85 + As 1 up: 0.93 1.71 5.00 0.00 7.64 -0.28 0.00 + 1 dn: 0.93 1.71 5.00 0.00 7.64 + As 2 up: 0.93 1.71 5.00 0.00 7.64 -0.28 0.00 + 2 dn: 0.93 1.71 5.00 0.00 7.64 + As 3 up: 0.51 1.82 5.00 0.00 7.33 0.34 0.00 + 3 dn: 0.51 1.82 5.00 0.00 7.33 + As 4 up: 0.51 1.82 5.00 0.00 7.33 0.34 -0.00 + 4 dn: 0.51 1.82 5.00 0.00 7.33 + Yb 1 up: 1.17 3.19 0.52 6.81 11.69 0.63 0.01 + 1 dn: 1.17 3.19 0.52 6.80 11.68 + Yb 2 up: 1.17 3.19 0.52 6.80 11.68 0.63 -0.01 + 2 dn: 1.17 3.19 0.52 6.81 11.69 +========================================================================================= + + Bond Population Spin Length (A) +================================================================================ + Cu 2 -- As 4 -0.61 -0.00 2.46326 + Cu 1 -- As 4 -0.61 -0.00 2.46326 + Cu 2 -- As 3 -0.61 0.00 2.46326 + Cu 1 -- As 3 -0.61 0.00 2.46326 + As 1 -- As 2 -17.17 -0.00 2.71670 + Cu 1 -- Cu 2 0.93 -0.00 2.71670 + As 3 -- Yb 1 -0.52 -0.00 2.90418 + As 4 -- Yb 2 -0.52 -0.00 2.90418 + As 2 -- Yb 2 0.29 0.00 2.99906 + As 1 -- Yb 2 0.29 0.00 2.99906 + As 2 -- Yb 1 0.29 -0.00 2.99906 + As 1 -- Yb 1 0.29 -0.00 2.99906 +================================================================================ + + +Writing analysis data to YbCuAs2.castep_bin + + A BibTeX formatted list of references used in this run has been written to + YbCuAs2.bib + +Initialisation time = 27.53 s +Calculation time = 7690.87 s +Finalisation time = 0.93 s +Total time = 7719.33 s +Peak Memory Use = 3122992 kB diff --git a/pymuonsuite/test/test_data/YbCuAs2/YbCuAs2.den_fmt b/pymuonsuite/test/test_data/YbCuAs2/YbCuAs2.den_fmt new file mode 100644 index 00000000..1cbaffdb --- /dev/null +++ b/pymuonsuite/test/test_data/YbCuAs2/YbCuAs2.den_fmt @@ -0,0 +1,92172 @@ + BEGIN header + + Real Lattice(A) Lattice parameters(A) Cell Angles + 3.8420000 0.0000000 0.0000000 a = 3.842000 alpha = 90.000000 + 0.0000000 3.8420000 0.0000000 b = 3.842000 beta = 90.000000 + 0.0000000 0.0000000 9.7430000 c = 9.743000 gamma = 90.000000 + + 2 ! nspins + 32 32 90 ! fine FFT grid along + END header: data is " charge spin" in units of electrons/grid_point * nu + mber of grid_points + + 1 1 1 47.798968 0.000070 + 2 1 1 48.460689 -0.000252 + 3 1 1 50.443842 -0.000473 + 4 1 1 53.464960 -0.000679 + 5 1 1 57.232858 -0.000966 + 6 1 1 61.296282 -0.001278 + 7 1 1 64.825959 -0.001576 + 8 1 1 67.263791 -0.001851 + 9 1 1 68.167158 -0.001976 + 10 1 1 67.263791 -0.001851 + 11 1 1 64.825959 -0.001576 + 12 1 1 61.296282 -0.001278 + 13 1 1 57.232858 -0.000966 + 14 1 1 53.464960 -0.000679 + 15 1 1 50.443842 -0.000473 + 16 1 1 48.460689 -0.000252 + 17 1 1 47.798968 0.000070 + 18 1 1 48.460693 0.000372 + 19 1 1 50.443847 0.000575 + 20 1 1 53.464965 0.000805 + 21 1 1 57.232866 0.001123 + 22 1 1 61.296292 0.001429 + 23 1 1 64.825971 0.001719 + 24 1 1 67.263807 0.002019 + 25 1 1 68.167176 0.002166 + 26 1 1 67.263807 0.002019 + 27 1 1 64.825971 0.001719 + 28 1 1 61.296292 0.001429 + 29 1 1 57.232866 0.001123 + 30 1 1 53.464965 0.000805 + 31 1 1 50.443847 0.000575 + 32 1 1 48.460693 0.000372 + 1 2 1 48.460689 -0.000252 + 2 2 1 46.044104 -0.000532 + 3 2 1 44.971452 -0.000713 + 4 2 1 45.075724 -0.000888 + 5 2 1 45.969096 -0.001147 + 6 2 1 47.247562 -0.001403 + 7 2 1 48.653250 -0.001587 + 8 2 1 49.706631 -0.001728 + 9 2 1 50.069847 -0.001791 + 10 2 1 49.706631 -0.001728 + 11 2 1 48.653250 -0.001587 + 12 2 1 47.247562 -0.001403 + 13 2 1 45.969096 -0.001147 + 14 2 1 45.075724 -0.000888 + 15 2 1 44.971452 -0.000713 + 16 2 1 46.044104 -0.000532 + 17 2 1 48.460689 -0.000252 + 18 2 1 52.429883 0.000024 + 19 2 1 57.883389 0.000225 + 20 2 1 64.729591 0.000463 + 21 2 1 72.536186 0.000781 + 22 2 1 80.605084 0.001094 + 23 2 1 88.230141 0.001420 + 24 2 1 93.849497 0.001779 + 25 2 1 95.897896 0.001955 + 26 2 1 93.849497 0.001779 + 27 2 1 88.230141 0.001420 + 28 2 1 80.605084 0.001094 + 29 2 1 72.536186 0.000781 + 30 2 1 64.729591 0.000463 + 31 2 1 57.883389 0.000225 + 32 2 1 52.429883 0.000024 + 1 3 1 50.443842 -0.000473 + 2 3 1 44.971452 -0.000713 + 3 3 1 41.286855 -0.000834 + 4 3 1 38.977201 -0.000929 + 5 3 1 37.775953 -0.001105 + 6 3 1 37.344590 -0.001281 + 7 3 1 37.246417 -0.001369 + 8 3 1 37.289679 -0.001406 + 9 3 1 37.349105 -0.001421 + 10 3 1 37.289679 -0.001406 + 11 3 1 37.246417 -0.001369 + 12 3 1 37.344590 -0.001281 + 13 3 1 37.775953 -0.001105 + 14 3 1 38.977201 -0.000929 + 15 3 1 41.286855 -0.000834 + 16 3 1 44.971452 -0.000713 + 17 3 1 50.443842 -0.000473 + 18 3 1 57.883388 -0.000226 + 19 3 1 67.530576 -0.000042 + 20 3 1 79.374493 0.000191 + 21 3 1 93.573245 0.000510 + 22 3 1 109.917717 0.000817 + 23 3 1 126.265334 0.001122 + 24 3 1 139.395488 0.001450 + 25 3 1 144.714470 0.001611 + 26 3 1 139.395488 0.001450 + 27 3 1 126.265334 0.001122 + 28 3 1 109.917717 0.000817 + 29 3 1 93.573245 0.000510 + 30 3 1 79.374493 0.000191 + 31 3 1 67.530576 -0.000042 + 32 3 1 57.883388 -0.000226 + 1 4 1 53.464960 -0.000679 + 2 4 1 45.075724 -0.000888 + 3 4 1 38.977201 -0.000929 + 4 4 1 34.793787 -0.000896 + 5 4 1 31.987596 -0.000953 + 6 4 1 30.202440 -0.001067 + 7 4 1 29.224231 -0.001143 + 8 4 1 28.757187 -0.001182 + 9 4 1 28.589466 -0.001199 + 10 4 1 28.757187 -0.001182 + 11 4 1 29.224231 -0.001143 + 12 4 1 30.202440 -0.001067 + 13 4 1 31.987596 -0.000953 + 14 4 1 34.793787 -0.000896 + 15 4 1 38.977201 -0.000929 + 16 4 1 45.075724 -0.000888 + 17 4 1 53.464960 -0.000679 + 18 4 1 64.729591 -0.000452 + 19 4 1 79.374494 -0.000300 + 20 4 1 98.712556 -0.000092 + 21 4 1 124.640531 0.000216 + 22 4 1 160.303046 0.000498 + 23 4 1 211.835931 0.000725 + 24 4 1 268.088290 0.000949 + 25 4 1 293.725889 0.001062 + 26 4 1 268.088290 0.000949 + 27 4 1 211.835931 0.000725 + 28 4 1 160.303046 0.000498 + 29 4 1 124.640531 0.000216 + 30 4 1 98.712556 -0.000092 + 31 4 1 79.374494 -0.000300 + 32 4 1 64.729591 -0.000452 + 1 5 1 57.232858 -0.000966 + 2 5 1 45.969096 -0.001147 + 3 5 1 37.775953 -0.001105 + 4 5 1 31.987596 -0.000953 + 5 5 1 27.995236 -0.000922 + 6 5 1 25.418076 -0.001030 + 7 5 1 23.717548 -0.001162 + 8 5 1 22.812887 -0.001262 + 9 5 1 22.526401 -0.001301 + 10 5 1 22.812887 -0.001262 + 11 5 1 23.717548 -0.001162 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70.966263 -0.000570 + 14 32 90 63.507533 -0.000117 + 15 32 90 56.982705 0.000171 + 16 32 90 51.791105 0.000427 + 17 32 90 48.046379 0.000807 + 18 32 90 45.809314 0.001183 + 19 32 90 44.894259 0.001394 + 20 32 90 45.124754 0.001523 + 21 32 90 46.141240 0.001666 + 22 32 90 47.516455 0.001785 + 23 32 90 48.974492 0.001916 + 24 32 90 50.071303 0.002111 + 25 32 90 50.452026 0.002220 + 26 32 90 50.071303 0.002111 + 27 32 90 48.974492 0.001916 + 28 32 90 47.516455 0.001785 + 29 32 90 46.141240 0.001666 + 30 32 90 45.124754 0.001523 + 31 32 90 44.894259 0.001394 + 32 32 90 45.809314 0.001183 diff --git a/pymuonsuite/test/test_dftb.py b/pymuonsuite/test/test_dftb.py index cfe48f42..d3c2eb20 100644 --- a/pymuonsuite/test/test_dftb.py +++ b/pymuonsuite/test/test_dftb.py @@ -25,7 +25,7 @@ def test_read(self): # an empty folder: with self.assertRaises(OSError) as e: reader.read(folder) - self.assertTrue("no such file or directory" in e) + self.assertIn("No geo_end.gen file found in", str(e.exception)) folder = os.path.join( folder, diff --git a/pymuonsuite/test/test_hfine.py b/pymuonsuite/test/test_hfine.py new file mode 100644 index 00000000..8b3a176b --- /dev/null +++ b/pymuonsuite/test/test_hfine.py @@ -0,0 +1,56 @@ +"""Tests for hyperfine methods""" + +import unittest + +from ase import Atoms + +import numpy as np + +from pymuonsuite.calculate.hfine import compute_hfine_mullpop, compute_hfine_tensor + + +class TestHyperfine(unittest.TestCase): + def test_compute_muon(self): + hyperfine_tensor = compute_hfine_tensor( + [[0.0, 0.0, 0.0]], [0.5], species=["mu"] + ) + self.assertTrue( + np.all( + hyperfine_tensor == [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]] + ) + ) + + def test_compute_hydrogen(self): + hyperfine_tensor = compute_hfine_tensor([[0.0, 0.0, 0.0]], [0], species=["H"]) + self.assertTrue( + np.all( + hyperfine_tensor == [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]] + ) + ) + + def test_mullpop_pbc(self): + atoms = Atoms(["H"], pbc=True) + hyperfine_tensor = compute_hfine_mullpop( + atoms, + [ + { + "q": 0, + "pop": 0, + "spin": 0, + "pop_orbital": {}, + "spin_orbital": {}, + } + ], + fermi_neigh=True, + ) + self.assertTrue( + np.all( + hyperfine_tensor == [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]] + ) + ) + + def test_mullpop_pbc_any(self): + atoms = Atoms(pbc=[True, False, False]) + with self.assertRaises(ValueError) as e: + compute_hfine_mullpop(atoms, None) + self.assertIn("Partially periodic systems not implemented", str(e.exception)) diff --git a/pymuonsuite/test/test_muairss.py b/pymuonsuite/test/test_muairss.py index 1daf1dcf..3f50411f 100644 --- a/pymuonsuite/test/test_muairss.py +++ b/pymuonsuite/test/test_muairss.py @@ -1,19 +1,22 @@ """Tests for muairss with uep, dftb+ and castep""" -import unittest - +import glob import os import platform -import sys import shutil import subprocess -import glob -from pymuonsuite.muairss import main as run_muairss -from pymuonsuite.schemas import load_input_file, MuAirssSchema, UEPOptSchema +import sys +import unittest + +from ase import Atoms, io +from ase.calculators.castep import CastepParam from ase.io.castep import read_param + +from pymuonsuite.muairss import main as run_muairss +from pymuonsuite.schemas import MuAirssSchema, UEPOptSchema, load_input_file from pymuonsuite.utils import list_to_string + from soprano.utils import silence_stdio -from ase import io _TEST_DIR = os.path.dirname(os.path.abspath(__file__)) _TESTDATA_DIR = os.path.join(_TEST_DIR, "test_data/Si2") @@ -30,6 +33,7 @@ def _clean_testdata_dir(): folders = [ "Si2_clusters", + "muon-airss-out-all", "muon-airss-out-uep", "muon-airss-out-castep", "muon-airss-out-dftb", @@ -60,6 +64,131 @@ class TestMuairss(unittest.TestCase): def setUp(self): _clean_testdata_dir() + def check_write_castep( + self, out_dir: str, input_params: dict, castep_param: CastepParam + ): + for (rootDir, subDirs, files) in os.walk(out_dir): + for s in subDirs: + expected_file = os.path.join(out_dir, s, s + ".cell") + script_file = input_params["script_file"] + if script_file is not None: + expected_script = os.path.join(out_dir, s, "script.sh") + self.assertTrue(os.path.exists(expected_script)) + + self.assertTrue(os.path.exists(expected_file)) + with silence_stdio(): + atoms = io.read(expected_file) + self.assertEqual( + atoms.calc.cell.kpoint_mp_grid.value, + list_to_string(input_params["k_points_grid"]), + ) + expected_param_file = os.path.join(out_dir, s, s + ".param") + self.assertTrue(os.path.exists(expected_param_file)) + with silence_stdio(): + output_castep_param = read_param(expected_param_file).param + self.assertEqual( + output_castep_param.cut_off_energy, + castep_param.cut_off_energy, + ) + self.assertEqual( + output_castep_param.elec_energy_tol, + castep_param.elec_energy_tol, + ) + # below test didn't work as cell positions get rounded... + # equal = atoms.cell == input_atoms.cell + # self.assertTrue(equal.all()) + + def check_write_dftb(self, out_dir: str, input_atoms: Atoms): + for rootDir, subDirs, files in os.walk(os.path.abspath(out_dir)): + expected_files = ["geo_end.gen", "dftb_in.hsd"] + for s in subDirs: + count = 0 + for f in expected_files: + f = os.path.join(out_dir, s, f) + self.assertTrue(os.path.exists(f)) + if count == 0: + with silence_stdio(True, True): + atoms = io.read(f) + equal = atoms.cell == input_atoms.cell + self.assertTrue(equal.all()) + count += 1 + + def check_write_uep(self, out_dir: str, input_params: dict): + for (rootDir, subDirs, files) in os.walk(out_dir): + for s in subDirs: + expected_file = os.path.join(out_dir, s, s + ".yaml") + self.assertTrue(os.path.exists(expected_file)) + params = load_input_file(expected_file, UEPOptSchema) + self.assertEqual(params["geom_steps"], input_params["geom_steps"]) + self.assertEqual(params["opt_tol"], input_params["geom_force_tol"]) + self.assertEqual(params["gw_factor"], input_params["uep_gw_factor"]) + + def run_uep(self, out_dir: str, uep_save_structs: bool = False): + if platform.system() == "Windows": + script_path = os.path.join(_TESTDATA_DIR, "script-uep-windows.ps1") + subprocess.run( + ["powershell", "-File", os.path.normpath(script_path), out_dir] + ) + else: + subprocess.run([os.path.join(_TESTDATA_DIR, "script-uep"), out_dir]) + + # Check all folders contain UEP file + for (rootDir, subDirs, files) in os.walk(out_dir): + for s in subDirs: + expected_file = os.path.join(out_dir, s, s + ".uep") + exists = os.path.exists(expected_file) + self.assertTrue(exists, f"{expected_file} does not exist") + if uep_save_structs: + expected_file = os.path.join(out_dir, s, s + ".xyz") + exists = os.path.exists(expected_file) + self.assertTrue(exists, f"{expected_file} does not exist") + + def testBatchAll(self): + try: + yaml_file = os.path.join(_TESTDATA_DIR, "Si2-muairss-all.yaml") + cell_dir = os.path.join(_TESTDATA_DIR, "batch") + cell_file = os.path.join(_TESTDATA_DIR, "batch", "Si2.cell") + param_file = os.path.join(_TESTDATA_DIR, "Si2.param") + input_params = load_input_file(yaml_file, MuAirssSchema) + with silence_stdio(True, True): + castep_param = read_param(param_file).param + with silence_stdio(True, True): + input_atoms = io.read(cell_file) + + # Run Muairss write: + sys.argv[1:] = ["-tw", cell_dir, yaml_file] + os.chdir(_TESTDATA_DIR) + run_muairss() + # Check all folders contain a yaml file + uep_dir = "muon-airss-out-all/Si2/uep" + castep_dir = "muon-airss-out-all/Si2/castep" + dftb_dir = "muon-airss-out-all/Si2/dftb+" + + self.check_write_uep(uep_dir, input_params) + self.check_write_castep(castep_dir, input_params, castep_param) + self.check_write_dftb(dftb_dir, input_atoms) + + # Run calculators (mocking where needed) + self.run_uep(uep_dir, True) + src = os.path.join(_TESTDATA_DIR, "castep-results", "castep") + shutil.rmtree(castep_dir) + os.symlink(src, castep_dir) + if _RUN_DFTB: + subprocess.run([os.path.join(_TESTDATA_DIR, "script-dftb"), dftb_dir]) + else: + src = os.path.join(_TESTDATA_DIR, "dftb-results", "dftb+") + shutil.rmtree(dftb_dir) + os.symlink(src, dftb_dir) + + sys.argv[1:] = [cell_dir, yaml_file] + run_muairss() + + self.assertTrue(os.path.exists("Si2_clusters.txt")) + self.assertTrue(os.path.exists("Si2_Si2_uep_clusters.dat")) + finally: + # Remove all created files and folders + _clean_testdata_dir() + def testUEP(self): try: yaml_file = os.path.join(_TESTDATA_DIR, "Si2-muairss-uep.yaml") @@ -71,31 +200,11 @@ def testUEP(self): os.chdir(_TESTDATA_DIR) run_muairss() # Check all folders contain a yaml file - for (rootDir, subDirs, files) in os.walk("muon-airss-out-uep/uep/"): - for s in subDirs: - expected_file = os.path.join( - "muon-airss-out-uep/uep/" + s, s + ".yaml" - ) - self.assertTrue(os.path.exists(expected_file)) - params = load_input_file(expected_file, UEPOptSchema) - self.assertEqual(params["geom_steps"], input_params["geom_steps"]) - self.assertEqual(params["opt_tol"], input_params["geom_force_tol"]) - self.assertEqual(params["gw_factor"], input_params["uep_gw_factor"]) + out_dir = "muon-airss-out-uep/uep" + self.check_write_uep(out_dir, input_params) # Run UEP - if platform.system() == "Windows": - script_path = os.path.join(_TESTDATA_DIR, "script-uep-windows.ps1") - subprocess.call(["powershell", "-File", os.path.normpath(script_path)]) - else: - subprocess.call(os.path.join(_TESTDATA_DIR, "script-uep")) - - # Check all folders contain UEP file - for (rootDir, subDirs, files) in os.walk("muon-airss-out-uep/uep/"): - for s in subDirs: - expected_file = os.path.join( - "muon-airss-out-uep/uep/" + s, s + ".uep" - ) - self.assertTrue(os.path.exists(expected_file)) + self.run_uep(out_dir) sys.argv[1:] = [cell_file, yaml_file] run_muairss() @@ -120,42 +229,8 @@ def testCASTEP(self): os.chdir(_TESTDATA_DIR) run_muairss() # Check all folders contain a yaml file - for (rootDir, subDirs, files) in os.walk("muon-airss-out-castep/castep/"): - for s in subDirs: - expected_file = os.path.join( - "muon-airss-out-castep/castep/" + s, s + ".cell" - ) - script_file = input_params["script_file"] - if script_file is not None: - expected_script = os.path.join( - "muon-airss-out-castep/castep/" + s, "script.sh" - ) - self.assertTrue(os.path.exists(expected_script)) - - self.assertTrue(os.path.exists(expected_file)) - with silence_stdio(): - atoms = io.read(expected_file) - self.assertEqual( - atoms.calc.cell.kpoint_mp_grid.value, - list_to_string(input_params["k_points_grid"]), - ) - expected_param_file = os.path.join( - "muon-airss-out-castep/castep/" + s, s + ".param" - ) - self.assertTrue(os.path.exists(expected_param_file)) - with silence_stdio(): - output_castep_param = read_param(expected_param_file).param - self.assertEqual( - output_castep_param.cut_off_energy, - castep_param.cut_off_energy, - ) - self.assertEqual( - output_castep_param.elec_energy_tol, - castep_param.elec_energy_tol, - ) - # below test didn't work as cell positions get rounded... - # equal = atoms.cell == input_atoms.cell - # self.assertTrue(equal.all()) + out_dir = "muon-airss-out-castep/castep" + self.check_write_castep(out_dir, input_params, castep_param) yaml_file = os.path.join(_TESTDATA_DIR, "Si2-muairss-castep-read.yaml") sys.argv[1:] = [cell_file, yaml_file] @@ -206,26 +281,12 @@ def testDFTB(self): os.chdir(_TESTDATA_DIR) run_muairss() # Check all folders contain a dftb_in.hsd and geo_end.gen - for rootDir, subDirs, files in os.walk( - os.path.abspath("muon-airss-out-dftb/dftb+") - ): - expected_files = ["geo_end.gen", "dftb_in.hsd"] - - for s in subDirs: - count = 0 - for f in expected_files: - f = os.path.join("muon-airss-out-dftb/dftb+/" + s, f) - self.assertTrue(os.path.exists(f)) - if count == 0: - with silence_stdio(True, True): - atoms = io.read(f) - equal = atoms.cell == input_atoms.cell - self.assertTrue(equal.all()) - count += 1 + out_dir = "muon-airss-out-dftb/dftb+" + self.check_write_dftb(out_dir, input_atoms) # Run DFTB if _RUN_DFTB: - subprocess.call(os.path.join(_TESTDATA_DIR, "script-dftb")) + subprocess.run([os.path.join(_TESTDATA_DIR, "script-dftb"), out_dir]) else: yaml_file = os.path.join(_TESTDATA_DIR, "Si2-muairss-dftb-read.yaml") diff --git a/pymuonsuite/test/test_quantum_main.py b/pymuonsuite/test/test_quantum_main.py index e8793d5c..b3d8475f 100644 --- a/pymuonsuite/test/test_quantum_main.py +++ b/pymuonsuite/test/test_quantum_main.py @@ -1,5 +1,7 @@ """Tests for quantum averaging methods""" +import contextlib +import io import unittest import os @@ -18,6 +20,12 @@ # and will test generating dftb phonons files, and running the # dftb+ files generated using pm-nq +EXPECTED_WARNING = """Read/write error: Folder ethyleneMu_opt_displaced does not exist + +This could mean it was impossible to find the displaced structure folder: maybe you wanted to run with the -t w option to write it? + +""" # noqa: E501 + class TestQuantum(unittest.TestCase): def remove_phonons_data(self, dir_files): @@ -67,6 +75,17 @@ def test_nq(self): os.remove("ethyleneMu_opt_allconf.xyz") shutil.rmtree("ethyleneMu_opt_displaced") + def test_nq_read_warning(self): + folder = _TESTDATA_DIR + "/dftb-phonons/" + os.chdir(folder) + yaml_file = "quantum.yaml" + structure_file = "ethyleneMu_opt.xyz" + + sys.argv[1:] = [structure_file, yaml_file] + with contextlib.redirect_stdout(io.StringIO()) as f: + nq_entry() + self.assertIn(EXPECTED_WARNING, f.getvalue()) + if __name__ == "__main__": diff --git a/pymuonsuite/test/test_symmetry.py b/pymuonsuite/test/test_symmetry.py new file mode 100644 index 00000000..a6d6ce7c --- /dev/null +++ b/pymuonsuite/test/test_symmetry.py @@ -0,0 +1,48 @@ +"""Tests for pm-symmetry""" + +import contextlib +import io +import os +import sys +import unittest + +from pymuonsuite.symmetry import main as run_symmetry + +_TEST_DIR = os.path.dirname(os.path.abspath(__file__)) +_TESTDATA_DIR = os.path.join(_TEST_DIR, "test_data/Si2") + +EXPECTED_REGEX = r"""Wyckoff points symmetry report for .* +Space Group International Symbol: Fd-3m +Space Group Hall Number: 525 +Absolute\t\tFractional\t\tHessian constraints\tOccupied +\[2\.695 2\.695 5\.391\]\t\[0\.000 1\.000 1\.000\]\tisotropic\t\t\t +\[0\.674 0\.674 0\.674\]\t\[0\.125 0\.125 0\.125\]\tnone\t\t\t +\[0\.674 2\.022 2\.022\]\t\[0\.125 0\.125 0\.625\]\tnone\t\t\t +\[2\.022 0\.674 2\.022\]\t\[0\.125 0\.625 0\.125\]\tnone\t\t\t +\[2\.022 2\.022 3\.369\]\t\[0\.125 0\.625 0\.625\]\tnone\t\t\t +\[1\.348 1\.348 1\.348\]\t\[0\.250 0\.250 0\.250\]\tisotropic\t\t\tX +\[2\.695 2\.695 2\.695\]\t\[0\.500 0\.500 0\.500\]\tisotropic\t\t\t +\[2\.022 2\.022 0\.674\]\t\[0\.625 0\.125 0\.125\]\tnone\t\t\t +\[2\.022 3\.369 2\.022\]\t\[0\.625 0\.125 0\.625\]\tnone\t\t\t +\[3\.369 2\.022 2\.022\]\t\[0\.625 0\.625 0\.125\]\tnone\t\t\t +\[3\.369 3\.369 3\.369\]\t\[0\.625 0\.625 0\.625\]\tnone\t\t\t +\[4\.043 4\.043 4\.043\]\t\[0\.750 0\.750 0\.750\]\tisotropic\t\t\t +\[2\.695 5\.391 2\.695\]\t\[1\.000 0\.000 1\.000\]\tisotropic\t\t\t +\[5\.391 2\.695 2\.695\]\t\[1\.000 1\.000 0\.000\]\tisotropic\t\t\t +\[5\.391 5\.391 5\.391\]\t\[1\.000 1\.000 1\.000\]\tisotropic\t\t\t +""" + + +class TestSymmetry(unittest.TestCase): + def test_symmetry(self): + cell_file = os.path.join(_TESTDATA_DIR, "Si2.cell") + sys.argv[1:] = [cell_file] + os.chdir(_TESTDATA_DIR) + with contextlib.redirect_stdout(io.StringIO()) as f: + run_symmetry() + self.assertRegex(f.getvalue(), EXPECTED_REGEX) + + +if __name__ == "__main__": + + unittest.main() diff --git a/pymuonsuite/test/test_uep.py b/pymuonsuite/test/test_uep.py index 8b977e45..ff8ff2b0 100644 --- a/pymuonsuite/test/test_uep.py +++ b/pymuonsuite/test/test_uep.py @@ -1,14 +1,20 @@ """Tests for ReadWriteUEP methods""" +import glob import os import shutil +import sys import unittest -import numpy as np from ase import io + +import numpy as np + +from pymuonsuite.calculate.uep.__main__ import plot_entry +from pymuonsuite.calculate.uep.charged import ChargeDistribution from pymuonsuite.io.uep import ReadWriteUEP +from pymuonsuite.schemas import MuAirssSchema, load_input_file -from pymuonsuite.schemas import load_input_file, MuAirssSchema from soprano.utils import silence_stdio _TEST_DIR = os.path.dirname(os.path.abspath(__file__)) @@ -22,10 +28,10 @@ def test_read(self): reader = ReadWriteUEP() # test that we do not get any result for trying to read # an empty folder: - try: + with self.assertRaises(OSError) as e: reader.read(folder, sname) - except Exception as e: - print(e) + self.assertIn("could not read UEP file in", str(e.exception)) + folder = os.path.join(_TESTDATA_DIR, "Si2/uep-result") # tests uep file being read, and compares structure to # that in the xyz file - these should be equal @@ -117,15 +123,153 @@ def test_write(self): params["charged"] = False reader = ReadWriteUEP(params=params) - - reader.write(atoms, output_folder) - - except Exception as e: - print(e) + with self.assertRaises(RuntimeError) as e: + reader.write(atoms, output_folder) + self.assertIn("Can't use UEP method for neutral system", str(e.exception)) finally: shutil.rmtree("test_save") +class TestPlotUEP(unittest.TestCase): + def tearDown(self): + for f in glob.glob("Si8.*.*.dat"): + os.remove(f) + + def test_plot(self): + input_folder = _TESTDATA_DIR + "/Si8" + os.chdir(input_folder) + sys.argv[1:] = ["Si8.yaml"] + plot_entry() + for i in (1, 2, 3): + self.assertTrue(os.path.exists(f"Si8.line.{i}.dat")) + for i in (1, 2): + self.assertTrue(os.path.exists(f"Si8.plane.{i}.dat")) + + def test_plot_invalid_line(self): + input_folder = _TESTDATA_DIR + "/Si8" + os.chdir(input_folder) + sys.argv[1:] = ["Si8-invalid-line.yaml"] + with self.assertRaises(SystemExit): + plot_entry() + + def test_plot_invalid_plane(self): + input_folder = _TESTDATA_DIR + "/Si8" + os.chdir(input_folder) + sys.argv[1:] = ["Si8-invalid-plane.yaml"] + with self.assertRaises(SystemExit): + plot_entry() + + +class TestChargeDistribution(unittest.TestCase): + def tearDown(self): + for f in glob.glob("test.*"): + os.remove(f) + + def test_validate_points(self): + input_folder = _TESTDATA_DIR + "/Si2" + os.chdir(input_folder) + charge_distribution = ChargeDistribution("Si2") + self.assertTrue( + np.all(charge_distribution._validate_points([0, 0, 0]) == [[0, 0, 0]]) + ) + self.assertTrue( + np.all(charge_distribution._validate_points([[0, 0, 0]]) == [[0, 0, 0]]) + ) + self.assertTrue( + np.all( + charge_distribution._validate_points([[0, 0, 0], [1, 1, 1]]) + == [[0, 0, 0], [1, 1, 1]] + ) + ) + + def test_basic(self): + input_folder = _TESTDATA_DIR + "/Si2" + os.chdir(input_folder) + charge_distribution = ChargeDistribution("Si2") + + self.assertTrue( + np.allclose( + charge_distribution.cell, + [ + [2.6954645, 2.6954645, 0.0], + [2.6954645, 0.0, 2.6954645], + [0.0, 2.6954645, 2.6954645], + ], + ) + ) + self.assertAlmostEqual(charge_distribution.volume, 39.1679503) + self.assertTrue(charge_distribution.chemical_symbols == ["Si", "Si"]) + self.assertTrue( + np.allclose( + charge_distribution.positions, + [[0.0, 0.0, 0.0], [1.34773225, 1.34773225, 1.34773225]], + ) + ) + self.assertTrue( + np.allclose( + charge_distribution.scaled_positions, [[0, 0, 0], [0.25, 0.25, 0.25]] + ) + ) + self.assertFalse(charge_distribution.has_spin) + self.assertAlmostEqual(charge_distribution.thomasFermiE, 0.3015282) + + def test_spin(self): + input_folder = _TESTDATA_DIR + "/YbCuAs2" + os.chdir(input_folder) + charge_distribution = ChargeDistribution("YbCuAs2") + + self.assertTrue( + np.allclose( + charge_distribution.cell, + [[3.842, 0.0, 0.0], [0.0, 3.842, 0.0], [0.0, 0.0, 9.743]], + ) + ) + self.assertAlmostEqual(charge_distribution.volume, 143.8160723) + self.assertTrue( + charge_distribution.chemical_symbols + == ["Cu", "Cu", "As", "As", "As", "As", "Yb", "Yb"] + ) + self.assertTrue( + np.allclose( + charge_distribution.positions, + [ + [2.8815, 0.9605, 4.8715], + [0.9605, 2.8815, 4.8715], + [2.8815, 0.9605, 0.0], + [0.9605, 2.8815, 0.0], + [2.8815, 2.8815, 3.32962154], + [0.9605, 0.9605, 6.41337847], + [0.9605, 0.9605, 2.30306983], + [2.8815, 2.8815, 7.43993017], + ], + ) + ) + self.assertTrue( + np.allclose( + charge_distribution.scaled_positions, + [ + [0.75, 0.25, 0.5], + [0.25, 0.75, 0.5], + [0.75, 0.25, 0.0], + [0.25, 0.75, 0.0], + [0.75, 0.75, 0.341745], + [0.25, 0.25, 0.658255], + [0.25, 0.25, 0.236382], + [0.75, 0.75, 0.763618], + ], + ) + ) + self.assertTrue(charge_distribution.has_spin) + self.assertAlmostEqual(charge_distribution.thomasFermiE, 6.2406736) + + def test_charged(self): + input_folder = _TESTDATA_DIR + "/Si2" + os.chdir(input_folder) + with self.assertRaises(RuntimeError) as e: + ChargeDistribution("Si2-charged") + self.assertIn("Cell is not neutral", str(e.exception)) + + if __name__ == "__main__": unittest.main() diff --git a/pymuonsuite/utils.py b/pymuonsuite/utils.py index a5513b31..470333dd 100644 --- a/pymuonsuite/utils.py +++ b/pymuonsuite/utils.py @@ -79,48 +79,6 @@ def make_process_slices(N, M): return slices -def create_plane_grid(hkl, cell, f0, f1, N=20): - - # Create a grid of points along a crystal plane - - hkl = np.array(hkl).astype(int) - f0 = np.array(f0) - f1 = np.array(f1) - - # First: verify that the given points (given in fractional coordinates) - # DO belong to the same plane - f01 = f1 - f0 - if np.isclose(np.linalg.norm(f01), 0): - raise ValueError("Points f0 and f1 are too close") - if not np.isclose(np.dot(hkl, f01), 0): - raise ValueError("Points f0 and f1 do not belong to the same plane") - - # Now move to direct space - n = np.dot(hkl, np.linalg.inv(cell)) - p0 = np.dot(cell.T, f0) - p1 = np.dot(cell.T, f1) - - n /= np.linalg.norm(n) - - # Find the scanning directions - p01 = p1 - p0 - - plx = np.zeros(3) - plx[np.where(p01 != 0)[0][0]] = 1 - ply = p01 - np.dot(p01, plx) * plx - ply /= np.linalg.norm(ply) - ply *= np.sign(ply[np.where(ply != 0)[0][0]]) - - # Now to actually create the scanning grid - plgrid = np.array(np.meshgrid(*[np.linspace(0, 1, N)] * 2, indexing="ij")) - - xyzgrid = plgrid[0, None] * plx[:, None, None] * np.dot(p01, plx) - xyzgrid += plgrid[1, None] * ply[:, None, None] * np.dot(p01, ply) - xyzgrid += p0[:, None, None] - - return xyzgrid - - class BackupFile: """Backup a file before performing an operation diff --git a/requirements-dev.txt b/requirements-dev.txt index d73c41ea..bcf9dc83 100644 --- a/requirements-dev.txt +++ b/requirements-dev.txt @@ -1,6 +1,7 @@ flake8==4.0.1 black==22.3.0 pytest==6.2.5 +pytest-cov==4.0.0 euphonic==1.0.0 pre-commit wheel