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| author | muon-spectroscopy-computational-project |
|---|---|
| date | Fri, 26 Jul 2024 12:57:47 +0000 |
| parents | 16ef6bc73b17 |
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+-------------------------------------------------+ | | | 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.