Mercurial > repos > muon-spectroscopy-computational-project > pm_uep_opt
diff test-data/Si.castep @ 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 |
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--- /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