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jjaigll12银虫 (小有名气)
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[求助]
castep 声子谱计算问题
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Job started on host kmustpc at Thu Nov 3 17:20:24 2016 +-------------------------------------------------+ | | | 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 8.0 | | 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, R. Gillen, D. Jones | | T. Green | | | | Copyright (c) 2000 - 2014 | | | | 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 04 2014 Code version: 6546 Intel(R) Math Kernel Library Version 11.1.2 Fundamental constants values: CODATA 2010 License checkout of MS_castep successful Warning in parameters_validate: current value of ELEC_EIGENVALUE_TOL = 0.100000E-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 = 0.333333E-10eV +-------------------------------------------------+ | | | 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 - 2014 | | | | 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 La0.75Sr0.25MnO3_PhonDOS.check Pseudo atomic calculation performed for O 2s2 2p4 Converged in 22 iterations to a total energy of -423.8174 eV Pseudo atomic calculation performed for Mn 3d5 4s2 Converged in 20 iterations to a total energy of -349.7753 eV Pseudo atomic calculation performed for Sr 4s2 4p6 5s2 Converged in 21 iterations to a total energy of -836.1744 eV Pseudo atomic calculation performed for La 5d1 6s2 Converged in 16 iterations to a total energy of -35.6084 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: CALCULATE_STRESS modified from T to F Info: BACKUP_INTERVAL modified from 0 to 900 Info: ELEC_ENERGY_TOL modified from 0.2000000000000000E-05 eV to 0.1000000000000000E-09 eV Info: ELEC_EIGENVALUE_TOL modified from 0.6666666666666667E-06 eV to 0.1000000000000000E-08 eV Info: BS_MAX_ITER modified from 60 to 250 Info: BS_EIGENVALUE_TOL modified from 0.1000000000000000E-05 eV to 0.1000000000000000E-08 eV Info: PHONON_MAX_CYCLES modified from 50 to 100 Info: PHONON_FORCE_CONSTANT_CUTOFF modified from 0.000000000000000 A to 7.744247999999996 A Info: PHONON_FINE_METHOD modified from NONE to interpolate Info: SPECTRAL_WRITE_EIGENVALUES modified from T to F WARNING: Ground state wavefunctions and density data in check file marked as unconverged. because some parameters changed on continuation. Calculation parallelised over 40 processes. Data is distributed by G-vector(40-way) ************************************ Title ************************************ CASTEP calculation from Materials Studio ***************************** General Parameters ****************************** output verbosity : normal (1) continuing from : La0.75Sr0.25MnO3_PhonDOS.check write checkpoint data to : La0.75Sr0.25MnO3_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 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 : 154239290 data distribution : optimal for this architecture optimization strategy : balance speed and memory *********************** Exchange-Correlation Parameters *********************** using functional : Perdew Burke Ernzerhof Divergence correction : off relativistic treatment : Koelling-Harmon 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 : 600.0000 eV size of standard grid : 1.5000 size of fine gmax : 18.8237 1/A largest prime factor in FFT : 5 finite basis set correction : automatic number of sample energies : 3 sample spacing : 5.0000 eV **************************** Electronic Parameters **************************** number of electrons : 119.0 net charge of system : 0.000 net spin of system : 1.000 number of up spins : 60.00 number of down spins : 59.00 treating system as non-spin-polarized number of bands : 60 ********************* 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. : 0.1000E-09 eV eigen-energy convergence tolerance : 0.1000E-08 eV max force / atom convergence tol. : ignored convergence tolerance window : 3 cycles max. number of SCF cycles : 1000 periodic dipole correction : NONE ************************** Density Mixing Parameters ************************** density-mixing scheme : Pulay max. length of mixing history : 20 charge density mixing amplitude : 0.5000 cut-off energy for mixing : 600.0 eV charge density mixing g-vector : 1.500 1/A ****************************** 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 force constant cutoff scale factor : 1.0000 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) 3.6471466 0.0000000 0.0000000 1.7227674 0.0000000 0.0000000 0.0000000 3.6471466 0.0000000 0.0000000 1.7227674 0.0000000 0.0000000 0.0000000 14.2854482 0.0000000 0.0000000 0.4398312 Lattice parameters(A) Cell Angles a = 3.647147 alpha = 90.000000 b = 3.647147 beta = 90.000000 c = 14.285448 gamma = 90.000000 Current cell volume = 190.020439 A**3 ------------------------------- Cell Contents ------------------------------- Total number of ions in cell = 20 Total number of species in cell = 4 Max number of any one species = 12 xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx x Element Atom Fractional coordinates of atoms x x Number u v w x x----------------------------------------------------------x x O 1 0.500000 0.500000 0.000000 x x O 2 0.000000 0.500000 0.116259 x x O 3 0.000000 0.500000 0.350073 x x O 4 -0.500000 0.000000 0.116259 x x O 5 -0.500000 0.000000 0.350073 x x O 6 0.000000 0.500000 -0.116259 x x O 7 0.000000 0.500000 -0.350073 x x O 8 0.500000 0.000000 -0.116259 x x O 9 0.500000 0.000000 -0.350073 x x O 10 0.500000 0.500000 0.242885 x x O 11 -0.500000 0.500000 -0.242885 x x O 12 0.500000 0.500000 0.500000 x x Mn 1 0.500000 0.500000 0.121001 x x Mn 2 0.500000 0.500000 0.372984 x x Mn 3 -0.500000 0.500000 -0.121001 x x Mn 4 -0.500000 0.500000 -0.372984 x x Sr 1 0.000000 0.000000 0.500000 x x La 1 0.000000 0.000000 0.000000 x x La 2 0.000000 0.000000 0.248261 x x La 3 0.000000 0.000000 -0.248261 x xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx No user defined ionic velocities ------------------------------- Details of Species ------------------------------- Mass of species in AMU O 15.9989996 Mn 54.9379997 Sr 87.6200027 La 138.9049988 Electric Quadrupole Moment (Barn) O -0.0255800 Isotope 17 Mn 0.3300000 Isotope 55 Sr 0.3050000 Isotope 87 La 0.2000000 Isotope139 Files used for pseudopotentials: O O_00PBE_OP.recpot Mn Mn_00.recpot Sr Sr_00.recpot La La_00.recpot ------------------------------- k-Points For BZ Sampling ------------------------------- MP grid size for SCF calculation is 3 3 1 with an offset of 0.000 0.000 0.000 Number of kpoints used = 3 ------------------------------- Symmetry and Constraints ------------------------------- Maximum deviation from symmetry = 0.172129E-14 ANG Number of symmetry operations = 16 There are no ionic constraints specified or generated for this cell Point group of crystal = 15: D4h, 4/mmm, 4/m 2/m 2/m Space group of crystal = 123: P4/mmm, -P 4 2 Set iprint > 1 for details on symmetry rotations/translations Centre of mass is NOT constrained Number of cell constraints= 4 Cell constraints are: 1 1 3 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 | | Model and support data 42.0 MB 0.0 MB | | Electronic energy minimisation requirements 1.5 MB 0.0 MB | | ----------------------------- | | Approx. total storage required per process 43.4 MB 0.0 MB | | | | Requirements will fluctuate during execution and may exceed these estimates | +-----------------------------------------------------------------------------+ ------------------------------------------------------------------------ <-- SCF SCF loop Energy Energy gain Timer <-- SCF per atom (sec) <-- SCF ------------------------------------------------------------------------ <-- SCF Initial -7.60199629E+003 1.42 <-- SCF 1 -7.60194691E+003 -2.46928769E-003 1.89 <-- SCF 2 -7.60194691E+003 2.97473117E-007 2.23 <-- SCF 3 -7.60194689E+003 -1.18198714E-006 2.61 <-- SCF 4 -7.60194695E+003 2.81549745E-006 3.21 <-- SCF 5 -7.60194686E+003 -4.35931439E-006 3.79 <-- SCF 6 -7.60194688E+003 7.34098546E-007 4.29 <-- SCF 7 -7.60194688E+003 1.39551228E-007 4.68 <-- SCF 8 -7.60194688E+003 -2.51667848E-008 5.05 <-- SCF 9 -7.60194688E+003 -1.53254224E-008 5.27 <-- SCF 10 -7.60194688E+003 -1.68207025E-008 5.58 <-- SCF 11 -7.60194688E+003 7.17624633E-009 5.87 <-- SCF 12 -7.60194688E+003 3.28692484E-009 6.18 <-- SCF 13 -7.60194688E+003 7.37044559E-010 6.49 <-- SCF 14 -7.60194688E+003 2.86155810E-011 6.82 <-- SCF 15 -7.60194688E+003 1.26140575E-010 7.11 <-- SCF 16 -7.60194688E+003 8.82442646E-011 7.41 <-- SCF 17 -7.60194688E+003 6.24902417E-011 7.74 <-- SCF 18 -7.60194688E+003 7.07655584E-011 7.99 <-- SCF 19 -7.60194688E+003 5.56070344E-011 8.27 <-- SCF 20 -7.60194688E+003 3.09357632E-013 8.60 <-- SCF ------------------------------------------------------------------------ <-- SCF Final energy = -7601.946876887 eV (energy not corrected for finite basis set) Total energy corrected for finite basis set = -7601.970159 eV Writing analysis data to La0.75Sr0.25MnO3_PhonDOS.castep_bin Writing model to La0.75Sr0.25MnO3_PhonDOS.check ??????????????????????????????????????????????????????????????????????????????? WARNING: Variational DFPT solver is not implemented for metallic (partial occupancy) systems but PHONON_DFPT_METHOD == "ALLBANDS". Parameter PHONON_DFPT_METHOD changed to "DM" ??????????????????????????????????????????????????????????????????????????????? ??????????????????????????????????????????????????????????????????????????????? INFORMATION: Calculation of Born effective charges and IR intensities is not meaningful for metallic (partial occupancy) systems. Parameter CALCULATE_BORN_CHARGES changed to .FALSE. ??????????????????????????????????????????????????????????????????????????????? ??????????????????????????????????????????????????????????????????????????????? INFORMATION: Calculation of LO/TO splitting is not meaningful for metallic (partial occupancy) systems. Parameter PHONON_CALC_LO_TO_SPLITTING changed to .FALSE. ??????????????????????????????????????????????????????????????????????????????? Perturbation 1 (of 22): O 1 X at q=( 0.000, 0.000, 0.000): 9.95s Parallel strategy changed for perturbation using 4 k-points Data is distributed by G-vector(10-way) and k-point(4-way) and band(1-way) +---------------- MEMORY AND SCRATCH DISK ESTIMATES PER PROCESS --------------+ | Memory Disk | | Model and support data 16.1 MB 0.0 MB | | DFPT phonon calculation requirements 8.0 MB 0.0 MB | | ----------------------------- | | Approx. total storage required per process 24.2 MB 0.0 MB | | | | Requirements will fluctuate during execution and may exceed these estimates | +-----------------------------------------------------------------------------+ Perturbation 2 (of 22): O 2 X at q=( 0.000, 0.000, 0.000): 130.18s Perturbation 3 (of 22): O 3 X at q=( 0.000, 0.000, 0.000): 174.19s Perturbation 4 (of 22): O 10 X at q=( 0.000, 0.000, 0.000): 220.62s Perturbation 5 (of 22): O 12 X at q=( 0.000, 0.000, 0.000): 288.13s Perturbation 6 (of 22): Mn 1 X at q=( 0.000, 0.000, 0.000): 325.42s Can not converge to requested precision in 100 iterations Best convergence achievable is 0.645227E-04eV/A**2 Consider increasing PHONON_MAX_CYCLES or convergence tolerance PHONON_ENERGY_TOL ************************************************************************ Writing checkpoint file ************************************************************************ Info: PHONON_CALC_LO_TO_SPLITTING modified from F to T Warning in parameters_reread: cannot have PHONON_CALC_LO_TO_SPLITTING = TRUE wi th CALCULATE_BORN_CHARGES = FALSE setting CALCULATE_BORN_CHARGES = TRUE Writing analysis data to La0.75Sr0.25MnO3_PhonDOS.castep_bin Writing model to La0.75Sr0.25MnO3_PhonDOS.check Error in PHONON_LINEAR_RESPONSE. DFPT convergence failed - aborting Current trace stack: phonon_linear_response phonon_dynamical_matrix phonon_calculate_std_kpoints phonon_calculate castep application called MPI_Abort(MPI_COMM_WORLD, 1) - process 35 application called MPI_Abort(MPI_COMM_WORLD, 1) - process 22 application called MPI_Abort(MPI_COMM_WORLD, 1) - process 16 application called MPI_Abort(MPI_COMM_WORLD, 1) - process 17 application called MPI_Abort(MPI_COMM_WORLD, 1) - process 19 application called MPI_Abort(MPI_COMM_WORLD, 1) - process 12 application called MPI_Abort(MPI_COMM_WORLD, 1) - process 13 application called MPI_Abort(MPI_COMM_WORLD, 1) - process 3 application called MPI_Abort(MPI_COMM_WORLD, 1) - process 11 application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0 计算声子谱出现问题，电子特征值偏大该怎么设置，电子玻恩电荷在哪设置。谢谢！！！！  |
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3楼2018-04-16 10:17:12