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[求助]
结构优化后计算properties的时候总是失败，需要怎么改变参数设置？
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Job started on host user-PC at Fri Jan 18 10:42:33 2013 +-------------------------------------------------+ | | | 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 5.5 | | Ab Initio Total Energy Program | | | | Authors: | | M. Segall, M. Probert, C. Pickard, P. Hasnip, | | S. Clark, K. Refson, 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 | | | | Copyright (c) 2000 - 2010 | | | | 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 Sep 22 2010 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 - 2010 | | | | 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 MnCr2O4_Efield.check Pseudo atomic calculation performed for O 2s2 2p4 Converged in 21 iterations to a total energy of -419.7103 eV Pseudo atomic calculation performed for Cr 3d5 4s1 Converged in 23 iterations to a total energy of -245.7187 eV Pseudo atomic calculation performed for Mn 3d5 4s2 Converged in 20 iterations to a total energy of -349.7203 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. Info: BACKUP_INTERVAL modified from 0 to 900 Info: ELEC_ENERGY_TOL modified from 0.100000E-04 eV to 0.100000E-03 eV Info: BS_MAX_ITER modified from 60 to 200 Info: BS_WRITE_EIGENVALUES modified from T to F Info: PHONON_MAX_CYCLES modified from 50 to 100 Info: PHONON_SUM_RULE modified from F to T Info: BORN_CHARGE_SUM_RULE modified from F to T Info: CALCULATE_RAMAN modified from F to T Info: EFIELD_MAX_CYCLES modified from 50 to 500 Info: EFIELD_ENERGY_TOL modified from 0.100000E-04 A**3 to 1.00000 A**3 Info: EXCITED_STATE_SCISSORS modified from 0.00000 eV to 1.00000 eV Calculation parallelised over 8 nodes. K-points are distributed over 1 groups, each containing 8 nodes. ************************************ Title ************************************ CASTEP calculation from Materials Studio ***************************** General Parameters ****************************** output verbosity : normal (1) continuing from : MnCr2O4_Efield.check write checkpoint data to : MnCr2O4_Efield.check type of calculation : Phonon followed by E-field stress calculation : on 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 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 : balance speed and memory *********************** Exchange-Correlation Parameters *********************** using functional : Perdew Burke Ernzerhof Divergence correction : off DFT+D: Semi-empirical dispersion correction : off ************************* Pseudopotential Parameters ************************** pseudopotential representation : reciprocal space **************************** Basis Set Parameters ***************************** plane wave basis set cut-off : 374.0000 eV finite basis set correction : automatic number of sample energies : 3 sample spacing : 5.0000 eV **************************** Electronic Parameters **************************** number of electrons : 344.0 net charge of system : 0.000 net spin of system : 0.000 number of up spins : 172.0 number of down spins : 172.0 treating system as non-spin-polarized number of bands : 172 ********************* 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-03 eV eigen-energy convergence tolerance : 0.1000E-05 eV max force / atom convergence tol. : ignored convergence tolerance window : 3 cycles max. number of SCF cycles : 500 ************************** Density Mixing Parameters ************************** density-mixing scheme : Pulay max. length of mixing history : 20 charge density mixing amplitude : 0.5000 cut-off energy for mixing : 374.0 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 preconditioning scheme : TPA fine phonon calculation method : none 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 : calculated phonon k-points : use reduced set phonon DOS : not calculated offset conduction bands by : 1.000 eV backups results every : 900 seconds ***************************** E-Field Parameters ****************************** E-field convergence tolerance : 1.000 A**3 ionic contribution to permittivity : included treating system as a crystal, => ignoring 3 lowest modes when calculating ionic contribution to permittivity calculation with frequency spacing : 0.4556E-05 cm-1 Q-factor for lineshape broadening : 50.0000 max. number of E-field cycles : 500 max. number of E-field CG steps : 0 convergence tolerance window : 2 cycles band convergence tolerance : 0.1000E-05 eV ******************************************************************************* ------------------------------- Unit Cell ------------------------------- Real Lattice(A) Reciprocal Lattice(1/A) 8.5262452 0.0000000 0.0000000 0.7369229 0.0000000 0.0000000 0.0000000 8.5262452 0.0000000 0.0000000 0.7369229 0.0000000 0.0000000 0.0000000 8.5262452 0.0000000 0.0000000 0.7369229 Lattice parameters(A) Cell Angles a = 8.526245 alpha = 90.000000 b = 8.526245 beta = 90.000000 c = 8.526245 gamma = 90.000000 Current cell volume = 619.831228 A**3 ------------------------------- Cell Contents ------------------------------- Total number of ions in cell = 56 Total number of species in cell = 3 Max number of any one species = 32 xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx x Element Atom Fractional coordinates of atoms x x Number u v w x x----------------------------------------------------------x x O 1 0.251781 0.251781 0.251781 x x O 2 0.251781 0.751781 0.751781 x x O 3 0.751781 0.251781 0.751781 x x O 4 0.751781 0.751781 0.251781 x x O 5 0.498219 -0.001781 0.751781 x x O 6 0.498219 0.498219 1.251781 x x O 7 -0.001781 0.751781 0.498219 x x O 8 -0.001781 1.251781 0.998219 x x O 9 0.498219 1.251781 0.498219 x x O 10 0.751781 0.498219 -0.001781 x x O 11 1.251781 0.498219 0.498219 x x O 12 1.001781 0.501781 0.248219 x x O 13 1.001781 1.001781 0.748219 x x O 14 -0.251781 -0.251781 -0.251781 x x O 15 -0.251781 0.248219 0.248219 x x O 16 0.248219 -0.251781 0.248219 x x O 17 0.248219 0.248219 -0.251781 x x O 18 0.501781 0.248219 1.001781 x x O 19 0.501781 0.748219 1.501781 x x O 20 1.001781 0.748219 1.001781 x x O 21 0.248219 1.001781 0.501781 x x O 22 0.748219 1.001781 1.001781 x x O 23 0.501781 1.001781 0.248219 x x O 24 0.501781 1.501781 0.748219 x x O 25 1.001781 0.248219 0.501781 x x O 26 0.248219 0.501781 1.001781 x x O 27 0.748219 0.501781 1.501781 x x O 28 -0.001781 0.498219 0.751781 x x O 29 -0.001781 0.998219 1.251781 x x O 30 0.498219 0.751781 -0.001781 x x O 31 0.751781 -0.001781 0.498219 x x O 32 1.251781 -0.001781 0.998219 x x Cr 1 0.500000 0.500000 0.500000 x x Cr 2 0.500000 1.000000 1.000000 x x Cr 3 1.000000 0.500000 1.000000 x x Cr 4 1.000000 1.000000 0.500000 x x Cr 5 0.250000 -0.250000 1.000000 x x Cr 6 0.250000 0.250000 1.500000 x x Cr 7 -0.250000 1.000000 0.250000 x x Cr 8 -0.250000 1.500000 0.750000 x x Cr 9 1.000000 0.250000 -0.250000 x x Cr 10 1.500000 0.250000 0.250000 x x Cr 11 1.250000 0.500000 1.250000 x x Cr 12 0.750000 1.250000 0.000000 x x Cr 13 0.750000 1.750000 0.500000 x x Cr 14 1.250000 0.000000 0.750000 x x Cr 15 0.000000 0.750000 1.250000 x x Cr 16 0.500000 0.750000 1.750000 x x Mn 1 0.125000 0.125000 0.125000 x x Mn 2 0.125000 0.625000 0.625000 x x Mn 3 0.625000 0.125000 0.625000 x x Mn 4 0.625000 0.625000 0.125000 x x Mn 5 0.875000 0.375000 0.375000 x x Mn 6 -0.125000 -0.125000 -0.125000 x x Mn 7 0.375000 0.375000 0.875000 x x Mn 8 0.375000 0.875000 0.375000 x xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx No user defined ionic velocities ------------------------------- Details of Species ------------------------------- Mass of species in AMU O 15.9989996 Cr 51.9959984 Mn 54.9379997 Electric Quadrupole Moment (Barn) O -0.0255800 Isotope 17 Cr -0.1500000 Isotope 53 Mn 0.3300000 Isotope 55 Files used for pseudopotentials: O O_00PBE_OP.recpot Cr Cr_00.recpot Mn Mn_00.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 = 0.189321E-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 +---------------- MEMORY AND SCRATCH DISK ESTIMATES PER NODE -----------------+ | Memory Disk | | Model and support data 34.1 MB 0.0 MB | | Band structure calculation requirements 10.8 MB 3.4 MB | | ----------------------------- | | Approx. total storage required per node 44.9 MB 3.4 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 nodes. + + K-points distributed over 1 groups, each with 8 nodes. + + + + ================================================================= + + + + Band Structure Calculation: Progress report on root node + + + + There are 1 BS k-points. Root node contains 1 of them. + + + + BS Iteration: 1 of (up to) 200, Time: 104.10s. + + BS Iteration: 2 of (up to) 200, Time: 79.31s. + + BS Iteration: 3 of (up to) 200, Time: 45.01s. + + BS Iteration: 4 of (up to) 200, Time: 15.32s. + + BS Iteration: 5 of (up to) 200, Time: 7.49s. + + BS Iteration: 6 of (up to) 200, Time: 6.38s. + + BS Iteration: 7 of (up to) 200, Time: 5.32s. + + BS Iteration: 8 of (up to) 200, Time: 5.29s. + + BS Iteration: 9 of (up to) 200, Time: 0.23s. + + Spin= 1 of 1, K-point= 1 of 1 completed, Time: 269.29s. + + Finished BS calculation on root node (waiting for other nodes) + + + ===================================================================== Phonon perturbation 1 (of 3): O ion 1 X at q-point ( 0.000 0.000 0.000) : 276.62 s Parallel strategy changed for PHONON calculation 3 K-points are distributed over 1 groups, each containing 8 nodes. +---------------- MEMORY AND SCRATCH DISK ESTIMATES PER NODE -----------------+ | Memory Disk | | Model and support data 27.2 MB 0.0 MB | | DFPT phonon calculation requirements 29.8 MB 102.0 MB | | ----------------------------- | | Approx. total storage required per node 57.0 MB 102.0 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 0.169440E-03eV/A**2 Consider increasing PHONON_MAX_CYCLES or convergence tolerance PHONON_ENERGY_TOL ************************************************************************ Writing checkpoint file ************************************************************************ Writing model to MnCr2O4_Efield.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 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 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 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 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 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 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 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 OMP: Warning #2: Cannot open message catalog "2052\libiomp5ui.dll": OMP: System error #126: 找不到指定的模块。 OMP: Warning #2: Cannot open message catalog "2052\libiomp5ui.dll": OMP: System error #126: 找不到指定的模块。 OMP: Warning #2: Cannot open message catalog "2052\libiomp5ui.dll": OMP: System error #126: 找不到指定的模块。 OMP: Warning #2: Cannot open message catalog "2052\libiomp5ui.dll": OMP: System error #126: 找不到指定的模块。 OMP: Warning #2: Cannot open message catalog "2052\libiomp5ui.dll": OMP: System error #126: 找不到指定的模块。 OMP: Warning #2: Cannot open message catalog "2052\libiomp5ui.dll": OMP: System error #126: 找不到指定的模块。 OMP: Warning #2: Cannot open message catalog "2052\libiomp5ui.dll": OMP: System error #126: 找不到指定的模块。 OMP: Warning #2: Cannot open message catalog "2052\libiomp5ui.dll": OMP: System error #126: 找不到指定的模块。 OMP: Info #3: Default messages will be used. OMP: Info #3: Default messages will be used. OMP: Info #3: Default messages will be used. OMP: Info #3: Default messages will be used. OMP: Info #3: Default messages will be used. OMP: Info #3: Default messages will be used. OMP: Info #3: Default messages will be used. OMP: Info #3: Default messages will be used. ************************************************************************ Writing checkpoint file ************************************************************************ ************************************************************************ Writing checkpoint file ************************************************************************ ************************************************************************ Writing checkpoint file ************************************************************************ ************************************************************************ Writing checkpoint file ************************************************************************ ************************************************************************ Writing checkpoint file ************************************************************************ ************************************************************************ Writing checkpoint file ************************************************************************ ************************************************************************ Writing checkpoint file |
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