Mercurial > repos > muon-spectroscopy-computational-project > pm_uep_opt
changeset 0:e4097a3e3e75 draft
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
| author | muon-spectroscopy-computational-project |
|---|---|
| date | Thu, 25 Aug 2022 16:20:08 +0000 |
| parents | |
| children | 904815426ba8 |
| files | get_out_folder.py pm_uep_opt.xml run.sh test-data/Si.castep test-data/Si.den_fmt test-data/Sifail.den_fmt test-data/muonated-default-folder.zip test-data/muonated.zip test-data/tree-default-folder.txt test-data/tree.txt |
| diffstat | 10 files changed, 47961 insertions(+), 0 deletions(-) [+] |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/get_out_folder.py Thu Aug 25 16:20:08 2022 +0000 @@ -0,0 +1,11 @@ +import sys + +import yaml + + +try: + with open('params.yaml') as f: + data = yaml.safe_load(f) + sys.stdout.write(data['out_folder']) +except KeyError: + sys.stdout.write('muon-airss-out')
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/pm_uep_opt.xml Thu Aug 25 16:20:08 2022 +0000 @@ -0,0 +1,175 @@ +<tool id="pm_uep_opt" name="PyMuonSuite AIRSS UEP Optimise" version="@TOOL_VERSION@+galaxy@WRAPPER_VERSION@" python_template_version="3.5" profile="22.01"> + <description>run UEP optimisation</description> + <macros> + <!-- version of underlying tool (PEP 440) --> + <token name="@TOOL_VERSION@">0.2.1</token> + <!-- version of this tool wrapper (integer) --> + <token name="@WRAPPER_VERSION@">1</token> + <!-- citation should be updated with every underlying tool version --> + <!-- typical fields to update are version, month, year, and doi --> + <token name="@TOOL_CITATION@"> + @software{pymuon-suite, + author = {Sturniolo, Simone and Liborio, Leandro and Chadwick, Eli and Murgatroyd, Laura and Laverack, Adam and {Muon Spectroscopy Computational Project}}, + license = {GPL-3.0}, + title = {{pymuon-suite}}, + url = {https://github.com/muon-spectroscopy-computational-project/pymuon-suite}, + version = {v0.2.1}, + month = {2}, + year = {2022}, + doi = {} + } + </token> + </macros> + <creator> + <person givenName="Jyothish" familyName="Thomas" identifier="https://orcid.org/0000-0003-4724-6924"/> + <person givenName="Eli" familyName="Chadwick" url="https://github.com/elichad" identifier="https://orcid.org/0000-0002-0035-6475"/> + <organization url="https://muon-spectroscopy-computational-project.github.io/index.html" name="The Muon Spectroscopy Computational Project"/> + </creator> + <requirements> + <requirement type="package" version="@TOOL_VERSION@">pymuonsuite</requirement> + <requirement type="package" version="3.0">zip</requirement> + </requirements> + <command detect_errors="exit_code"><![CDATA[ + unzip "$muonated_structures" && + if test -f "params.yaml"; then echo "params.yaml present"; else echo "params.yaml missing" && exit 64; fi && + if ( test -f input_structure.* ) ; then echo "input structure present"; else echo "input structure missing" && exit 64; fi && + charge_density_name=\$(sed 's/ //g' <<< "$charge_density.name") && + ln -s $charge_density \$charge_density_name && + x="\$charge_density_name" && + echo "calculated seed name \$x" && + ln -s $castep_log "\${x%%.*}.castep" && + out_folder="`python ${__tool_directory__}/get_out_folder.py`" && + find \$out_folder -type f -name "*.yaml" | xargs sed -i "s#^chden_path: .*#chden_path: .\/#g" && + find \$out_folder -type f -name "*.yaml" | xargs sed -i "s#^chden_seed: .*#chden_seed: \${x%%.*}#g" && + bash ${__tool_directory__}/run.sh \$out_folder && + zip -r out_zip.zip \$out_folder params.yaml input_structure.* && + find \$out_folder > tree.txt + ]]></command> + <inputs> + <param type="data" name="muonated_structures" label="Muonated structures (.zip)" format="zip" help="A zip folder containing muonated structures, as generated by the 'Generate muonated structures' tool or pm-muairss."/> + <param type="data" name="charge_density" label="Charge density file (.den_fmt)" format="txt" help="The charge density file created by CASTEP during your initial DFT simulation for the structure."/> + <param type="data" name="castep_log" label="CASTEP log (.castep)" format="txt" help="The CASTEP log for your initial DFT simulation for the structure."/> + <param type="hidden" name="testing" label="Test mode" value="false"/> + </inputs> + <outputs> + <data label="UEP results for $muonated_structures.name" name="uep_results" format="zip" from_work_dir="out_zip.zip"/> + <data label="File tree (testing only)" name="file_tree" format="txt" from_work_dir="tree.txt" hidden="true"> + <filter>(testing == "true")</filter> + </data> + </outputs> + <tests> + <test> + <param name="testing" value="true"/> + <param name="muonated_structures" value="muonated.zip" ftype="zip"/> + <param name="charge_density" value="Si.den_fmt" ftype="txt"/> + <param name="castep_log" value="Si.castep" ftype="txt"/> + <output name="file_tree" file="tree.txt" ftype="txt" sort="true"> + <assert_contents> + <has_size value="1780"/> + </assert_contents> + </output> + </test> + <test expect_num_outputs="2"> + <param name="testing" value="true"/> + <param name="muonated_structures" value="muonated-default-folder.zip" ftype="zip"/> + <param name="charge_density" value="Si.den_fmt" ftype="txt"/> + <param name="castep_log" value="Si.castep" ftype="txt"/> + <output name="file_tree" file="tree-default-folder.txt" sort="true"/> + </test> + <test expect_failure="true"> + <param name="testing" value="true"/> + <param name="muonated_structures" value="muonated-default-folder.zip" ftype="zip"/> + <param name="castep_log" value="Si.castep" ftype="txt"/> + <param name="charge_density" value="Sifail.den_fmt" ftype="txt"/> + <assert_stderr> + <has_text text="Error: FMT file has no header"/> + </assert_stderr> + </test> + <!-- check that file_tree filter works --> + <test expect_num_outputs="1"> + <param name="testing" value="false"/> + <param name="muonated_structures" value="muonated.zip" ftype="zip"/> + <param name="charge_density" value="Si.den_fmt" ftype="txt"/> + <param name="castep_log" value="Si.castep" ftype="txt"/> + </test> + </tests> + <help><![CDATA[ + Given a set of input muonated structures (structures containing a muon), applies UEP optimisation to refine them. + + This tool requires CASTEP inputs for the UEP method, meaning your initial DFT simulation must have been done with CASTEP. + The structure you used as input to the '`Generate muonated structures`_' tool or pm-muairss beforehand should come from the same simulation run. + + Command-line usage: pm-uep-opt [-h] [-t {r,w}] structures parameter_file + + .. _Generate muonated structures: /tool_runner?tool_id=pm_muairss_write + ]]></help> + <citations> + <citation type="bibtex"> + @TOOL_CITATION@ + </citation> + <citation type="bibtex"> + @article{airss, + author = {Liborio, L. and Sturniolo, S. and Jochym, D.}, + title = {Computational prediction of muon stopping sites using ab initio random structure searching (AIRSS)}, + journal = {The Journal of Chemical Physics}, + volume = {148}, + pages = {134114}, + year = {2018}, + doi={10.1063/1.5024450}, + URL={ + https://doi.org/10.1063/1.5024450 + }, + eprint={ + https://doi.org/10.1063/1.5024450 + } + } + </citation> + <citation type="bibtex"> + @article{doi:10.1063/1.5085197, + author = {Sturniolo,Simone and Liborio,Leandro and Jackson,Samuel }, + title = {Comparison between density functional theory and density functional tight binding approaches for finding the muon stopping site in organic molecular crystals}, + journal = {The Journal of Chemical Physics}, + volume = {150}, + number = {15}, + pages = {154301}, + year = {2019}, + doi = {10.1063/1.5085197}, + URL = { + https://doi.org/10.1063/1.5085197 + }, + eprint = { + https://doi.org/10.1063/1.5085197 + } + } + </citation> + <citation type="bibtex"> + @article{doi:10.1063/5.0012381, + author = {Sturniolo,Simone and Liborio,Leandro }, + title = {Computational prediction of muon stopping sites: A novel take on the unperturbed electrostatic potential method}, + journal = {The Journal of Chemical Physics}, + volume = {153}, + number = {4}, + pages = {044111}, + year = {2020}, + doi = {10.1063/5.0012381}, + URL = { + https://doi.org/10.1063/5.0012381 + }, + eprint = { + https://doi.org/10.1063/5.0012381 + }, + abstract = { Finding the stopping site of the muon in a muon-spin relaxation experiment is one of the main problems of muon spectroscopy, and computational techniques that make use of quantum chemistry simulations can be of great help when looking for this stopping site. The most thorough approach would require the use of simulations, such as Density Functional Theory (DFT), to test and optimise multiple possible sites, accounting for the effect that the added muon has on its surroundings. However, this can be computationally expensive and sometimes unnecessary. Hence, in this work, we present a software implementation of the Unperturbed Electrostatic Potential (UEP) Method: an approach used for finding the muon stopping site in crystalline materials. The UEP method requires only one DFT calculation, necessary to compute the electronic density. This, in turn, is used to calculate the minima of the crystalline material’s electrostatic potential and the estimates of the muon stopping site, relying on the approximation that the muon’s presence does not significantly affect its surroundings. One of the main UEP’s assumptions is that the muon stopping site will be one of the crystalline material’s electrostatic potential minima. In this regard, we also propose some symmetry-based considerations about the properties of this crystalline material’s electrostatic potential, in particular, which sites are more likely to be its minima and why the unperturbed approximation may be sufficiently robust for them. We introduce the Python software package pymuon-suite and the various utilities it provides to facilitate these calculations, and finally, we demonstrate the effectiveness of the method with some chosen example systems. } + } + </citation> + <citation type="bibtex"> + @article {castep, + author = {Clark, S. J. and Segall, M. D. and Pickard, C. J. and Hasnip, P. J. and Probert, M. I. J. and Refson, K. and Payne, M. C.}, + title = {First principles methods using CASTEP}, + journal = {Zeitschrift fuer Kristallographie}, + volume = {220}, + pages = {567}, + year = {2005} + } + </citation> + </citations> +</tool>
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/run.sh Thu Aug 25 16:20:08 2022 +0000 @@ -0,0 +1,15 @@ +#! /bin/bash + +set -o errexit + +for x in $1/*/*/*.yaml +do + + if ! out=$(pm-uep-opt $x) + then + echo 1>&2 "$out"; exit 1 + else + echo "$out" + fi +done || exit +#pm-uep-opt \ No newline at end of file
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/Si.castep Thu Aug 25 16:20:08 2022 +0000 @@ -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 + <beta|phi> 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 <frequency> : 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
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/Si.den_fmt Thu Aug 25 16:20:08 2022 +0000 @@ -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 <a,b,c> + END header: data is "<a b c> charge" in units of electrons/grid_point * number + of grid_points + + 1 1 1 220.238914 + 2 1 1 152.967159 + 3 1 1 48.785103 + 4 1 1 23.970215 + 5 1 1 48.333596 + 6 1 1 61.430956 + 7 1 1 57.371882 + 8 1 1 46.908062 + 9 1 1 35.904445 + 10 1 1 26.543912 + 11 1 1 19.362941 + 12 1 1 14.008228 + 13 1 1 10.188971 + 14 1 1 7.473550 + 15 1 1 5.648426 + 16 1 1 4.414626 + 17 1 1 3.665323 + 18 1 1 3.237108 + 19 1 1 3.147344 + 20 1 1 3.237108 + 21 1 1 3.665323 + 22 1 1 4.414626 + 23 1 1 5.648426 + 24 1 1 7.473550 + 25 1 1 10.188971 + 26 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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/Sifail.den_fmt Thu Aug 25 16:20:08 2022 +0000 @@ -0,0 +1,1 @@ +This should fail \ No newline at end of file
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/tree-default-folder.txt Thu Aug 25 16:20:08 2022 +0000 @@ -0,0 +1,93 @@ +muon-airss-out +muon-airss-out/uep +muon-airss-out/uep/.collection +muon-airss-out/uep/Si_1 +muon-airss-out/uep/Si_1/Si_1.uep +muon-airss-out/uep/Si_1/Si_1.uep.pkl +muon-airss-out/uep/Si_1/Si_1.xyz +muon-airss-out/uep/Si_1/Si_1.yaml +muon-airss-out/uep/Si_10 +muon-airss-out/uep/Si_10/Si_10.uep +muon-airss-out/uep/Si_10/Si_10.uep.pkl +muon-airss-out/uep/Si_10/Si_10.xyz +muon-airss-out/uep/Si_10/Si_10.yaml +muon-airss-out/uep/Si_11 +muon-airss-out/uep/Si_11/Si_11.uep +muon-airss-out/uep/Si_11/Si_11.uep.pkl +muon-airss-out/uep/Si_11/Si_11.xyz +muon-airss-out/uep/Si_11/Si_11.yaml +muon-airss-out/uep/Si_12 +muon-airss-out/uep/Si_12/Si_12.uep +muon-airss-out/uep/Si_12/Si_12.uep.pkl +muon-airss-out/uep/Si_12/Si_12.xyz +muon-airss-out/uep/Si_12/Si_12.yaml +muon-airss-out/uep/Si_13 +muon-airss-out/uep/Si_13/Si_13.uep +muon-airss-out/uep/Si_13/Si_13.uep.pkl +muon-airss-out/uep/Si_13/Si_13.xyz +muon-airss-out/uep/Si_13/Si_13.yaml +muon-airss-out/uep/Si_14 +muon-airss-out/uep/Si_14/Si_14.uep +muon-airss-out/uep/Si_14/Si_14.uep.pkl +muon-airss-out/uep/Si_14/Si_14.xyz +muon-airss-out/uep/Si_14/Si_14.yaml +muon-airss-out/uep/Si_15 +muon-airss-out/uep/Si_15/Si_15.uep +muon-airss-out/uep/Si_15/Si_15.uep.pkl +muon-airss-out/uep/Si_15/Si_15.xyz +muon-airss-out/uep/Si_15/Si_15.yaml +muon-airss-out/uep/Si_16 +muon-airss-out/uep/Si_16/Si_16.uep +muon-airss-out/uep/Si_16/Si_16.uep.pkl +muon-airss-out/uep/Si_16/Si_16.xyz +muon-airss-out/uep/Si_16/Si_16.yaml +muon-airss-out/uep/Si_17 +muon-airss-out/uep/Si_17/Si_17.uep +muon-airss-out/uep/Si_17/Si_17.uep.pkl +muon-airss-out/uep/Si_17/Si_17.xyz +muon-airss-out/uep/Si_17/Si_17.yaml +muon-airss-out/uep/Si_18 +muon-airss-out/uep/Si_18/Si_18.uep +muon-airss-out/uep/Si_18/Si_18.uep.pkl +muon-airss-out/uep/Si_18/Si_18.xyz +muon-airss-out/uep/Si_18/Si_18.yaml +muon-airss-out/uep/Si_2 +muon-airss-out/uep/Si_2/Si_2.uep +muon-airss-out/uep/Si_2/Si_2.uep.pkl +muon-airss-out/uep/Si_2/Si_2.xyz +muon-airss-out/uep/Si_2/Si_2.yaml +muon-airss-out/uep/Si_3 +muon-airss-out/uep/Si_3/Si_3.uep +muon-airss-out/uep/Si_3/Si_3.uep.pkl +muon-airss-out/uep/Si_3/Si_3.xyz +muon-airss-out/uep/Si_3/Si_3.yaml +muon-airss-out/uep/Si_4 +muon-airss-out/uep/Si_4/Si_4.uep +muon-airss-out/uep/Si_4/Si_4.uep.pkl +muon-airss-out/uep/Si_4/Si_4.xyz +muon-airss-out/uep/Si_4/Si_4.yaml +muon-airss-out/uep/Si_5 +muon-airss-out/uep/Si_5/Si_5.uep +muon-airss-out/uep/Si_5/Si_5.uep.pkl +muon-airss-out/uep/Si_5/Si_5.xyz +muon-airss-out/uep/Si_5/Si_5.yaml +muon-airss-out/uep/Si_6 +muon-airss-out/uep/Si_6/Si_6.uep +muon-airss-out/uep/Si_6/Si_6.uep.pkl +muon-airss-out/uep/Si_6/Si_6.xyz +muon-airss-out/uep/Si_6/Si_6.yaml +muon-airss-out/uep/Si_7 +muon-airss-out/uep/Si_7/Si_7.uep +muon-airss-out/uep/Si_7/Si_7.uep.pkl +muon-airss-out/uep/Si_7/Si_7.xyz +muon-airss-out/uep/Si_7/Si_7.yaml +muon-airss-out/uep/Si_8 +muon-airss-out/uep/Si_8/Si_8.uep +muon-airss-out/uep/Si_8/Si_8.uep.pkl +muon-airss-out/uep/Si_8/Si_8.xyz +muon-airss-out/uep/Si_8/Si_8.yaml +muon-airss-out/uep/Si_9 +muon-airss-out/uep/Si_9/Si_9.uep +muon-airss-out/uep/Si_9/Si_9.uep.pkl +muon-airss-out/uep/Si_9/Si_9.xyz +muon-airss-out/uep/Si_9/Si_9.yaml
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/tree.txt Thu Aug 25 16:20:08 2022 +0000 @@ -0,0 +1,73 @@ +Si-out +Si-out/uep +Si-out/uep/Si_1 +Si-out/uep/Si_1/Si_1.yaml +Si-out/uep/Si_1/Si_1.uep +Si-out/uep/Si_1/Si_1.uep.pkl +Si-out/uep/Si_1/Si_1.xyz +Si-out/uep/Si_2 +Si-out/uep/Si_2/Si_2.yaml +Si-out/uep/Si_2/Si_2.uep +Si-out/uep/Si_2/Si_2.uep.pkl +Si-out/uep/Si_2/Si_2.xyz +Si-out/uep/Si_3 +Si-out/uep/Si_3/Si_3.yaml +Si-out/uep/Si_3/Si_3.uep +Si-out/uep/Si_3/Si_3.uep.pkl +Si-out/uep/Si_3/Si_3.xyz +Si-out/uep/Si_4 +Si-out/uep/Si_4/Si_4.yaml +Si-out/uep/Si_4/Si_4.uep +Si-out/uep/Si_4/Si_4.uep.pkl +Si-out/uep/Si_4/Si_4.xyz +Si-out/uep/Si_5 +Si-out/uep/Si_5/Si_5.yaml +Si-out/uep/Si_5/Si_5.uep +Si-out/uep/Si_5/Si_5.uep.pkl +Si-out/uep/Si_5/Si_5.xyz +Si-out/uep/Si_6 +Si-out/uep/Si_6/Si_6.yaml +Si-out/uep/Si_6/Si_6.uep +Si-out/uep/Si_6/Si_6.uep.pkl +Si-out/uep/Si_6/Si_6.xyz +Si-out/uep/Si_7 +Si-out/uep/Si_7/Si_7.yaml +Si-out/uep/Si_7/Si_7.uep +Si-out/uep/Si_7/Si_7.uep.pkl +Si-out/uep/Si_7/Si_7.xyz +Si-out/uep/Si_8 +Si-out/uep/Si_8/Si_8.yaml +Si-out/uep/Si_8/Si_8.uep +Si-out/uep/Si_8/Si_8.uep.pkl +Si-out/uep/Si_8/Si_8.xyz +Si-out/uep/Si_9 +Si-out/uep/Si_9/Si_9.yaml +Si-out/uep/Si_9/Si_9.uep +Si-out/uep/Si_9/Si_9.uep.pkl +Si-out/uep/Si_9/Si_9.xyz +Si-out/uep/Si_10 +Si-out/uep/Si_10/Si_10.yaml +Si-out/uep/Si_10/Si_10.uep +Si-out/uep/Si_10/Si_10.uep.pkl +Si-out/uep/Si_10/Si_10.xyz +Si-out/uep/Si_11 +Si-out/uep/Si_11/Si_11.yaml +Si-out/uep/Si_11/Si_11.uep +Si-out/uep/Si_11/Si_11.uep.pkl +Si-out/uep/Si_11/Si_11.xyz +Si-out/uep/Si_12 +Si-out/uep/Si_12/Si_12.yaml +Si-out/uep/Si_12/Si_12.uep +Si-out/uep/Si_12/Si_12.uep.pkl +Si-out/uep/Si_12/Si_12.xyz +Si-out/uep/Si_13 +Si-out/uep/Si_13/Si_13.yaml +Si-out/uep/Si_13/Si_13.uep +Si-out/uep/Si_13/Si_13.uep.pkl +Si-out/uep/Si_13/Si_13.xyz +Si-out/uep/Si_14 +Si-out/uep/Si_14/Si_14.yaml +Si-out/uep/Si_14/Si_14.uep +Si-out/uep/Si_14/Si_14.uep.pkl +Si-out/uep/Si_14/Si_14.xyz +Si-out/uep/.collection