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Job started on host PC201410271937 at Mon Dec 29 10:15:52 2014 +-------------------------------------------------+ | | | 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 Materials Studio CASTEP version 6.0 | | 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 | | | | Copyright (c) 2000 - 2011 | | | | 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 | | | +-------------------------------------------------+ This version was compiled for x86_64-windows-msvc2008 on Dec 08 2011 License checkout of MS_castep successful +-------------------------------------------------+ | | | 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 - 2011 | | | | 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 CaAl2_PhonDOS.check Pseudo atomic calculation performed for Al 3s2 3p1 Converged in 17 iterations to a total energy of -53.2906 eV Pseudo atomic calculation performed for Ca 3s2 3p6 4s2 Converged in 22 iterations to a total energy of -994.3746 eV Initialising basis set for model. Reinitialising basis set for current geometry. Continuing from previous run with ground state wavefunction. Continuing from previous run with ground state density. Info: BACKUP_INTERVAL modified from 0 to 900 Info: BS_MAX_ITER modified from 60 to 250 Info: BS_EIGENVALUE_TOL modified from 0.100000E-05 eV to 0.100000E-08 eV Info: BS_WRITE_EIGENVALUES modified from T to F Info: PHONON_MAX_CYCLES modified from 50 to 100 Info: PHONON_FORCE_CONSTANT_CUTOFF modified from 0.00000 A to 9.26221 A Info: PHONON_FINE_METHOD modified from NONE to interpolate Calculation parallelised over 4 processes. Data is distributed by G-vector(4-way) ************************************ Title ************************************ CASTEP calculation from Materials Studio ***************************** General Parameters ****************************** output verbosity : normal (1) continuing from : CaAl2_PhonDOS.check write checkpoint data to : CaAl2_PhonDOS.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 final potential to formatted file : off write final density to formatted file : off write BibTeX reference list : on output length unit : A output mass unit : amu output time unit : ps output charge unit : e 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 data distribution : optimal for this architecture optimization strategy : maximize speed(+++) *********************** Exchange-Correlation Parameters *********************** using functional : Local Density Approximation Divergence correction : off DFT+D: Semi-empirical dispersion correction : off ************************* Pseudopotential Parameters ************************** pseudopotential representation : reciprocal space <beta|phi> representation : reciprocal space **************************** Basis Set Parameters ***************************** plane wave basis set cut-off : 880.0000 eV finite basis set correction : none **************************** Electronic Parameters **************************** number of electrons : 184.0 net charge of system : 0.000 net spin of system : 0.000 number of up spins : 92.00 number of down spins : 92.00 treating system as non-spin-polarized number of bands : 92 ********************* Electronic Minimization Parameters ********************** Method: Treating system as non-metallic, and number of SD steps : 1 and number of CG steps : 4 total energy / atom convergence tol. : 0.5000E-06 eV eigen-energy convergence tolerance : 0.1304E-06 eV max force / atom convergence tol. : ignored convergence tolerance window : 3 cycles max. number of SCF cycles : 600 ************************** Density Mixing Parameters ************************** density-mixing scheme : Pulay max. length of mixing history : 20 charge density mixing amplitude : 0.5000 cut-off energy for mixing : 880.0 eV ****************************** Phonon Parameters ****************************** phonon calculation method : linear response phonon convergence tolerance : 0.1000E-04 eV/A**2 max. number of phonon cycles : 100 max. number of phonon CG steps : 0 convergence tolerance window : 2 cycles DFPT solver method : AllBands (Gonze variational method) preconditioning scheme : TPA fine phonon calculation method : interpolation non-periodic force constant method : Weighted cumulant sum LO/TO splitting term : included acoustic phonon sum rule : correct D(q) in recip-space Born effective charges : calculated Born charge sum rule : explicitly enforced Raman intensities : not calculated phonon k-points : use reduced set phonon DOS : not calculated backups results every : 900 seconds band convergence tolerance : 0.1000E-08 eV ******************************************************************************* ------------------------------- Unit Cell ------------------------------- Real Lattice(A) Reciprocal Lattice(1/A) 9.2714780 0.0000000 0.0000000 0.6776897 0.0000000 0.0000000 0.0000000 9.2714780 0.0000000 0.0000000 0.6776897 0.0000000 0.0000000 0.0000000 9.2714780 0.0000000 0.0000000 0.6776897 Lattice parameters(A) Cell Angles a = 9.271478 alpha = 90.000000 b = 9.271478 beta = 90.000000 c = 9.271478 gamma = 90.000000 Current cell volume = 796.979063 A**3 ------------------------------- Cell Contents ------------------------------- Total number of ions in cell = 24 Total number of species in cell = 2 Max number of any one species = 16 xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx x Element Atom Fractional coordinates of atoms x x Number u v w x x----------------------------------------------------------x x Al 1 0.500000 0.500000 0.500000 x x Al 2 -0.500000 0.000000 1.000000 x x Al 3 0.000000 1.000000 -0.500000 x x Al 4 1.000000 -0.500000 0.000000 x x Al 5 1.250000 0.750000 0.250000 x x Al 6 -0.250000 -0.250000 -0.250000 x x Al 7 0.750000 0.250000 1.250000 x x Al 8 0.250000 1.250000 0.750000 x x Ca 1 0.125000 0.125000 0.125000 x x Ca 2 0.125000 0.625000 0.625000 x x Ca 3 0.625000 0.125000 0.625000 x x Ca 4 0.625000 0.625000 0.125000 x x Ca 5 -0.125000 0.375000 0.625000 x x Ca 6 -0.125000 0.875000 1.125000 x x Ca 7 0.375000 0.875000 0.625000 x x Ca 8 0.375000 0.625000 -0.125000 x x Ca 9 0.375000 1.125000 0.375000 x x Ca 10 0.875000 0.625000 0.375000 x x Ca 11 0.625000 -0.125000 0.375000 x x Ca 12 0.625000 0.375000 0.875000 x x Ca 13 1.125000 -0.125000 0.875000 x x Ca 14 0.875000 1.125000 0.875000 x x Ca 15 0.375000 1.375000 1.125000 x x Ca 16 1.125000 0.375000 1.375000 x xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx No user defined ionic velocities ------------------------------- Details of Species ------------------------------- Mass of species in AMU Al 26.9820004 Ca 40.0800018 Electric Quadrupole Moment (Barn) Al 0.1466000 Isotope 27 Ca -0.0408000 Isotope 43 Files used for pseudopotentials: Al Al_00.recpot Ca Ca_00_OP.recpot ------------------------------- k-Points For BZ Sampling ------------------------------- MP grid size for SCF calculation is 2 2 2 Number of kpoints used = 1 +++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Number Fractional coordinates Weight + +-----------------------------------------------------+ + 1 0.250000 0.250000 0.250000 1.0000000 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++ ------------------------------- Symmetry and Constraints ------------------------------- Number of symmetry operations = 192 There are no ionic constraints specified or generated for this cell Maximum deviation from symmetry = 0.411736E-14 ANG Point group of crystal = 32: Oh, m-3m, 4/m -3 2/m Set iprint > 1 for details on symmetry rotations/translations Centre of mass is NOT constrained 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 Perturbation 1 (of 2): Al 1 X at q=( 0.000, 0.000, 0.000): 2.90s Parallel strategy changed for perturbation using 2 k-points Data is distributed by G-vector(2-way) and k-point(2-way) and band(1-way) +---------------- MEMORY AND SCRATCH DISK ESTIMATES PER NODE -----------------+ | Memory Disk | | Model and support data 123.5 MB 0.0 MB | | DFPT phonon calculation requirements 492.8 MB 0.0 MB | | ----------------------------- | | Approx. total storage required per node 616.4 MB 0.0 MB | | | | Requirements will fluctuate during execution and may exceed these estimates | +-----------------------------------------------------------------------------+ Secondd_minimise_phonon_E2: Can not converge to requested precision in 100 iterations Best convergence achievable is 0.412904E-03eV/A**2 Consider increasing PHONON_MAX_CYCLES or convergence tolerance PHONON_ENERGY_TOL ************************************************************************ Writing checkpoint file ************************************************************************ Writing model to CaAl2_PhonDOS.check Error in PHONON_LINEAR_RESPONSE. DFPT convergence failed - Current trace stack: phonon_linear_response phonon_dynamical_matrix phonon_calculate_std_kpoints phonon_calculate castep '-max_procs' 不是内部或外部命令，也不是可运行的程序 或批处理文件。 Current trace stack: Current trace stack: phonon_linear_response phonon_dynamical_matrix phonon_calculate_std_kpoints phonon_calculate castep Current trace stack: phonon_linear_response phonon_dynamical_matrix phonon_calculate_std_kpoints phonon_calculate castep phonon_linear_response phonon_dynamical_matrix phonon_calculate_std_kpoints phonon_calculate castep application called MPI_Abort(MPI_COMM_WORLD, 1) - process 1 application called MPI_Abort(MPI_CO |
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