Mercurial > repos > muon-spectroscopy-computational-project > pm_nq
diff test-data/Si.castep @ 0:16ef6bc73b17 draft
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_nq commit 4f06b404d8b7fb83995f3052faa7e2ec7811f507
| author | muon-spectroscopy-computational-project |
|---|---|
| date | Fri, 03 Feb 2023 15:39:49 +0000 |
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| children |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/Si.castep Fri Feb 03 15:39:49 2023 +0000 @@ -0,0 +1,1115 @@ + +-------------------------------------------------+ + | | + | 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 19.11| + | 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_ifort18 on Wed, 23 Dec 2020 18:08:40 +0000 + from code version + e1fe0d666396+ Castep191_branch Thu, 24 Oct 2019 13:54:03 +0100 + Compiler: Intel Fortran 18.0.3.222; Optimisation: fast + MATHLIBS: Intel MKL(2018.0.3) (LAPACK version 3.7.0) + FFT Lib : default + Fundamental constants values: CODATA 2014 + + Run started: Mon, 31 Oct 2022 16:36:36 +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 19.11| + | 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_ifort18 on Wed, 23 Dec 2020 18:08:40 +0000 + from code version + e1fe0d666396+ Castep191_branch Thu, 24 Oct 2019 13:54:03 +0100 + Compiler: Intel Fortran 18.0.3.222; Optimisation: fast + MATHLIBS: Intel MKL(2018.0.3) (LAPACK version 3.7.0) + FFT Lib : default + Fundamental constants values: CODATA 2014 + + Run started: Tue, 01 Nov 2022 11:05:44 +0000 + + Warning in parameters_validate: current value of + ELEC_ENERGY_TOL = 0.100000E-07eV + is too large to achieve desired level of convergence of response properties. + This may cause convergence failures and/or inaccuracy of results + of PHONON calculations - recommend you use a smaller value, e.g. + ELEC_ENERGY_TOL ~ 0.100000E-08eV + + Warning in parameters_validate: current value of + ELEC_EIGENVALUE_TOL = 0.400000E-08eV + is too large to achieve desired level of convergence of response properties. + This may cause convergence failures and/or inaccuracy of results + of PHONON calculations - recommend you use a smaller value, e.g. + ELEC_EIGENVALUE_TOL = 0.100000E-08eV + +-------------------------------------------------+ + | | + | D D D D F F F F F P P P P T T T T T | + | D D F P P T | + | D D F F F F P P P P T | + | D D F P T | + | D D D D F P T | + | | + +-------------------------------------------------+ + | | + | Welcome to Castep Linear Response (DFPT) | + | | + | Copyright (c) 2006 - 2018 | + | | + | Please cite the following publications in all | + | work arising from your use of CASTEP LR. | + | | + | K. Refson, S. J. Clark and P. R. Tulip | + | Variational density functional perturbation | + | theory for dielectrics and lattice dynamics | + | Phys. Rev. B 73(15), 155114 (2006) | + +-------------------------------------------------+ + + + 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 1-11-2022 | + ------------------------------------------------------------ + | 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 20 iterations to a total energy of -165.0690 eV + Calculation parallelised over 8 processes. + Data is distributed by G-vector(8-way) + + ************************************ Title ************************************ + + + ***************************** General Parameters ****************************** + + output verbosity : normal (1) + write checkpoint data to : Si.check + type of calculation : phonon calculation + 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 (110544666) + 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 : on + SEDC with : TS correction scheme + + ************************* Pseudopotential Parameters ************************** + + pseudopotential representation : reciprocal space + <beta|phi> representation : reciprocal space + spin-orbit coupling : off + + **************************** Basis Set Parameters ***************************** + + plane wave basis set cut-off : 800.0000 eV + size of standard grid : 1.7500 + size of fine gmax : 25.3584 1/A + finite basis set correction : none + + **************************** 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-07 eV + eigen-energy convergence tolerance : 0.4000E-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 + cut-off energy for mixing : 800.0 eV + + *********************** Population Analysis Parameters ************************ + + Population analysis with cutoff : 3.000 A + Population analysis output : summary and pdos components + + ****************************** Phonon Parameters ****************************** + + phonon calculation method : finite displacement + finite displacement amplitude : 0.5292E-02 A + fine phonon calculation method : none + LO/TO splitting term : not included + acoustic phonon sum rule : correct D(q) in recip-space + Born effective charges : not calculated + Raman intensities : not calculated + phonon k-points : use reduced set + phonon DOS : not calculated + backups results every : 3600 seconds + band convergence tolerance : 0.1000E-08 eV + + ******************************************************************************* + + + ------------------------------- + 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 + density = 1.368713 AMU/A**3 + = 2.272802 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 = 0.993638E-35 ANG + + Number of symmetry operations = 192 + Number of ionic constraints = 24 + 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 NOT 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 + + -------------------- + DFT-D parameters + -------------------- + + Dispersion-correction scheme : TS + Parameter sR : 0.940000 (default) + Parameter d : 20.000000 (default) + + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + x Atomic DFT-D parameters x + x Species C6 alpha R0 x + x eV A^6 A^3 A x + x------------------------------------------------------------------x + x Si 182.2457 5.4828 2.2225 (default) x + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + + ++---------------- MEMORY AND SCRATCH DISK ESTIMATES PER PROCESS --------------+ +| Memory Disk | +| Baseline code, static data and system overhead 511.0 MB 0.0 MB | +| BLAS internal memory storage 0.0 MB 0.0 MB | +| Model and support data 35.5 MB 0.0 MB | +| Electronic energy minimisation requirements 5.7 MB 0.0 MB | +| Force calculation requirements 2.3 MB 0.0 MB | +| ----------------------------- | +| Approx. total storage required per process 552.2 MB 0.0 MB | +| | +| Requirements will fluctuate during execution and may exceed these estimates | ++-----------------------------------------------------------------------------+ +Calculating total energy with cut-off of 800.000 eV. +------------------------------------------------------------------------ <-- SCF +SCF loop Energy Fermi Energy gain Timer <-- SCF + energy per atom (sec) <-- SCF +------------------------------------------------------------------------ <-- SCF +Initial -7.09593602E+001 0.00000000E+000 6.01 <-- SCF + 1 -1.24858468E+003 7.83639565E+000 1.47203165E+002 6.22 <-- SCF + 2 -1.35797879E+003 4.11673970E+000 1.36742633E+001 6.38 <-- SCF + 3 -1.36375984E+003 4.36603999E+000 7.22630914E-001 6.51 <-- SCF + 4 -1.36326766E+003 4.51593335E+000 -6.15215719E-002 6.74 <-- SCF + 5 -1.36323812E+003 4.61406156E+000 -3.69314988E-003 6.97 <-- SCF + 6 -1.36324494E+003 4.63030923E+000 8.52285266E-004 7.20 <-- SCF + 7 -1.36324642E+003 4.64211529E+000 1.85949274E-004 7.40 <-- SCF + 8 -1.36324644E+003 4.64267854E+000 1.87089627E-006 7.65 <-- SCF + 9 -1.36324644E+003 4.64283116E+000 1.16744203E-007 7.83 <-- SCF + 10 -1.36324644E+003 4.64284504E+000 2.21857767E-009 7.99 <-- SCF + 11 -1.36324644E+003 4.64284138E+000 2.94228120E-010 8.15 <-- SCF +------------------------------------------------------------------------ <-- SCF + +Final energy, E = -1363.246440454 eV +Final free energy (E-TS) = -1363.246440454 eV +(energies not corrected for finite basis set) + +NB est. 0K energy (E-0.5TS) = -1363.246440454 eV + + WARNING: Your unit cell might be too small to get accurate results for van der + Waals +(SEDC) Total Energy Correction : -0.224134E+01 eV + +Dispersion corrected final energy*, Ecor = -1365.487776523 eV +Dispersion corrected final free energy* (Ecor-TS) = -1365.487776523 eV +NB dispersion corrected est. 0K energy* (Ecor-0.5TS) = -1365.487776523 eV + + * not corrected for finite basis set + + +Writing analysis data to Si.castep_bin + ??????????????????????????????????????????????????????????????????????????????? + WARNING: Direct Finite Displacement phonon calculation in primitive cell + (with PHONON_FINE_METHOD = "NONE") at q/=0 is not supported + Calculation A B O R T E D + ??????????????????????????????????????????????????????????????????????????????? + +-------------------------------------------------+ + | | + | 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 19.11| + | 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_ifort18 on Wed, 23 Dec 2020 18:08:40 +0000 + from code version + e1fe0d666396+ Castep191_branch Thu, 24 Oct 2019 13:54:03 +0100 + Compiler: Intel Fortran 18.0.3.222; Optimisation: fast + MATHLIBS: Intel MKL(2018.0.3) (LAPACK version 3.7.0) + FFT Lib : default + Fundamental constants values: CODATA 2014 + + Run started: Tue, 01 Nov 2022 17:23:53 +0000 + + Warning in parameters_validate: current value of + ELEC_ENERGY_TOL = 0.100000E-07eV + is too large to achieve desired level of convergence of response properties. + This may cause convergence failures and/or inaccuracy of results + of PHONON calculations - recommend you use a smaller value, e.g. + ELEC_ENERGY_TOL ~ 0.100000E-08eV + + Warning in parameters_validate: current value of + ELEC_EIGENVALUE_TOL = 0.400000E-08eV + is too large to achieve desired level of convergence of response properties. + This may cause convergence failures and/or inaccuracy of results + of PHONON calculations - recommend you use a smaller value, e.g. + ELEC_EIGENVALUE_TOL = 0.100000E-08eV + +-------------------------------------------------+ + | | + | D D D D F F F F F P P P P T T T T T | + | D D F P P T | + | D D F F F F P P P P T | + | D D F P T | + | D D D D F P T | + | | + +-------------------------------------------------+ + | | + | Welcome to Castep Linear Response (DFPT) | + | | + | Copyright (c) 2006 - 2018 | + | | + | Please cite the following publications in all | + | work arising from your use of CASTEP LR. | + | | + | K. Refson, S. J. Clark and P. R. Tulip | + | Variational density functional perturbation | + | theory for dielectrics and lattice dynamics | + | Phys. Rev. B 73(15), 155114 (2006) | + +-------------------------------------------------+ + +Reading continuation data from model file Si.castep_bin + + 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 1-11-2022 | + ------------------------------------------------------------ + | 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 20 iterations to a total energy of -165.0690 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. + Calculation parallelised over 8 processes. + Data is distributed by G-vector(8-way) + + ************************************ Title ************************************ + + + ***************************** General Parameters ****************************** + + output verbosity : normal (1) + continuing from : Si.castep_bin + write checkpoint data to : Si.check + type of calculation : phonon calculation + 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 : 110544666 + 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 : on + SEDC with : TS correction scheme + + ************************* Pseudopotential Parameters ************************** + + pseudopotential representation : reciprocal space + <beta|phi> representation : reciprocal space + spin-orbit coupling : off + + **************************** Basis Set Parameters ***************************** + + plane wave basis set cut-off : 800.0000 eV + size of standard grid : 1.7500 + size of fine gmax : 25.3584 1/A + finite basis set correction : none + + **************************** 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-07 eV + eigen-energy convergence tolerance : 0.4000E-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 + cut-off energy for mixing : 800.0 eV + + *********************** Population Analysis Parameters ************************ + + Population analysis with cutoff : 3.000 A + Population analysis output : summary and pdos components + + ****************************** Phonon Parameters ****************************** + + phonon calculation method : finite displacement + finite displacement amplitude : 0.5292E-02 A + fine phonon calculation method : none + LO/TO splitting term : not included + acoustic phonon sum rule : correct D(q) in recip-space + Born effective charges : not calculated + Raman intensities : not calculated + phonon k-points : use reduced set + phonon DOS : not calculated + backups results every : 3600 seconds + band convergence tolerance : 0.1000E-08 eV + + ******************************************************************************* + + + ------------------------------- + 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 + density = 1.368713 AMU/A**3 + = 2.272802 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 = 0.993638E-35 ANG + + Number of symmetry operations = 192 + Number of ionic constraints = 24 + 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 NOT 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 + + -------------------- + DFT-D parameters + -------------------- + + Dispersion-correction scheme : TS + Parameter sR : 0.940000 (default) + Parameter d : 20.000000 (default) + + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + x Atomic DFT-D parameters x + x Species C6 alpha R0 x + x eV A^6 A^3 A x + x------------------------------------------------------------------x + x Si 182.2457 5.4828 2.2225 (default) x + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + + ++---------------- MEMORY AND SCRATCH DISK ESTIMATES PER PROCESS --------------+ +| Memory Disk | +| Baseline code, static data and system overhead 519.0 MB 0.0 MB | +| BLAS internal memory storage 0.0 MB 0.0 MB | +| Model and support data 35.5 MB 0.0 MB | +| Band structure calculation requirements 1.4 MB 0.0 MB | +| Force calculation requirements 2.3 MB 0.0 MB | +| ----------------------------- | +| Approx. total storage required per process 556.8 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 + + + + + + Calculation re-parallelised over 8 processes. + + + Data distributed by G-vector(8-way) + + + + + + ================================================================= + + + + + + Band Structure Calculation: Progress report on root process + + + + + + There are 1 BS k-points. Root process contains 1 of them. + + + + + + BS Iteration: 1 of (up to) 60, Time: 0.32s. + + + BS Iteration: 2 of (up to) 60, Time: 0.24s. + + + BS Iteration: 3 of (up to) 60, Time: 0.24s. + + + BS Iteration: 4 of (up to) 60, Time: 0.24s. + + + BS Iteration: 5 of (up to) 60, Time: 0.22s. + + + Spin= 1 of 1, K-point= 1 of 1 completed, Time: 1.39s. + + + Finished BS calculation on root process (waiting for others). + + + + + + ================================================================= + + + Electronic energies + + + ------------------- + + + + + + Band number Energy in eV + + + ================================================================= + + + + + + ----------------------------------------------------------------- + + + Spin=1 kpt= 1 ( -0.250000 -0.250000 -0.250000) kpt-group= 1 + + + ----------------------------------------------------------------- + + + + + + 1 -6.795561 + + + 2 -4.922562 + + + 3 -4.922562 + + + 4 -4.922457 + + + 5 -2.101159 + + + 6 -2.101159 + + + 7 -2.101003 + + + 8 0.332914 + + + 9 0.759541 + + + 10 0.759541 + + + 11 0.759594 + + + 12 2.058762 + + + 13 2.058899 + + + 14 2.058899 + + + 15 3.472965 + + + 16 3.472965 + + + 17 5.755527 + + + 18 5.755527 + + + 19 5.755551 + + + 20 6.157048 + + ===================================================================== + WARNING: Your unit cell might be too small to get accurate results for van der + Waals + Perturbation 1 (of 1): Si 1 X at q=( 0.000, 0.000, 0.000): 6.09s + Parallel strategy changed for perturbation using 2 k-points + Data is distributed by G-vector(4-way) and k-point(2-way) and band(1-way) + +---------------- MEMORY AND SCRATCH DISK ESTIMATES PER PROCESS --------------+ + | Memory Disk | + | Baseline code, static data and system overhead 519.0 MB 0.0 MB | + | BLAS internal memory storage 0.0 MB 0.0 MB | + | Model and support data 35.5 MB 0.0 MB | + | Baseline code, static data and system overhead 519.0 MB 0.0 MB | + | BLAS internal memory storage 0.0 MB 0.0 MB | + | Model and support data 35.5 MB 0.0 MB | + | Finite displacement phonon requirements 12.5 MB 0.0 MB | + | ----------------------------- | + | Approx. total storage required per process 1121.5 MB 0.0 MB | + | | + | Requirements will fluctuate during execution and may exceed these estimates | + +-----------------------------------------------------------------------------+ + + Phonon calculation: q-point 1 (of 1) ( 0.000, 0.000, 0.000): 9.71s + ------------------------------------------------------------------------------- + + ============================================================================== + + Vibrational Frequencies + + + ----------------------- + + + + + + Performing frequency calculation at 1 wavevector (q-pt ) + + + ========================================================================== + + + + + + -------------------------------------------------------------------------- + + + q-pt= 1 ( 0.000000 0.000000 0.000000) 1.0000000000 + + + -------------------------------------------------------------------------- + + + Acoustic sum rule correction < 2.516692 cm-1 applied + + + N Frequency irrep. ir active raman active + + + (cm-1) + + + + + + 1 -0.026685 a N N + + + 2 -0.026685 a N N + + + 3 -0.026685 a N N + + + 4 157.622629 b N N + + + 5 157.622629 b N N + + + 6 157.622629 b N N + + + 7 157.622629 b N N + + + 8 157.622629 b N N + + + 9 157.622629 b N N + + + 10 401.566554 c N N + + + 11 401.566554 c N N + + + 12 401.566554 c N N + + + 13 401.566554 c N N + + + 14 401.566554 c N N + + + 15 401.566554 c N N + + + 16 439.034474 d N N + + + 17 439.034474 d N N + + + 18 439.034474 d N N + + + 19 439.034474 d N N + + + 20 439.034474 d N N + + + 21 439.034474 d N N + + + 22 506.129854 e N Y + + + 23 506.129854 e N Y + + + 24 506.129854 e N Y + + + .......................................................................... + + + Character table from group theory analysis of eigenvectors + + + Point Group = 32, Oh + + + .......................................................................... + + + Rep Mul | E 2' -4 3 m_v m_v I 2" 4 -3 + + + | ---------------------------------------- + + + a T1u 1 | 3 -1 -1 0 1 1 -3 -1 1 0 + + + b ? 1 | 6 -2 0 0 0 0 0 -2 0 0 + + + c ? 1 | 6 2 0 0 2 0 0 0 0 0 + + + d ? 1 | 6 -2 0 0 0 0 0 2 0 0 + + + e T2g 1 | 3 -1 -1 0 1 -1 3 1 -1 0 + + ============================================================================== + + ************** Constrained 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 * + * * + ************************************************************ + + Pseudo atomic calculation performed for Si 3s2 3p2 + + Converged in 20 iterations to a total energy of -165.0690 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 1.363 + Si 5 Px 0.879 + Si 5 Py 0.879 + Si 5 Pz 0.879 + Si 6 S 1.362 + 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 1.363 + 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 + + A BibTeX formatted list of references used in this run has been written to + Si.bib + +Initialisation time = 3.86 s +Calculation time = 6.10 s +Finalisation time = 0.26 s +Total time = 10.21 s +Peak Memory Use = 744044 kB + +Overall parallel efficiency rating: Poor (46%) + +Data was distributed by:- +G-vector (8-way); efficiency rating: Poor (47%) + +Parallel notes: +1) Calculation only took 10.0 s, so efficiency estimates may be inaccurate.