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[求助]
CASTEP算锐钛矿晶面的声子，每次运行到收敛那一步就不动了
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CPU显示一直在运行，Convergence里已经位于虚线下端，不过运行到这步以后就没反应了。。。用的是8核的服务器 TiO2锐钛矿经过几何优化之后切得晶面，然后再几何优化，且都收敛了。。。 声子计算Quality是ultrafine，函数是GGA-PBE, 赝势是Norm conserving，方法是Finite Displacement，Electronic minimizer: Density Mixing, 空带50％，smearing 0.3.。。。 新手，不是太懂，查了一大堆资料还是比较蒙，比较急，求大家看看，谢谢。  Convergence.JPG |
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2楼2016-11-15 23:50:44
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忘记贴声子计算的CASTEP文件了 Job started on host WIN-JUIOMNUGYN at Tue Nov 15 19:36:37 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 = 0.162162E-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 TiO2_anatase__0_0_1__PhonDOS.check Pseudo atomic calculation performed for O 2s2 2p4 Converged in 24 iterations to a total energy of -423.8782 eV Pseudo atomic calculation performed for Ti 3s2 3p6 3d2 4s2 Converged in 33 iterations to a total energy of -1566.7750 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 Warning: attempt to modify FINE_GRID_SCALE not allowed Info: ELEC_ENERGY_TOL modified from 0.5000000000000000E-06 eV to 0.1000000000000000E-09 eV Info: ELEC_EIGENVALUE_TOL modified from 0.8108108108108109E-07 eV to 0.1000000000000000E-08 eV Info: BS_WRITE_EIGENVALUES modified from T to F Info: PHONON_ENERGY_TOL modified from 0.1000000000000000E-04 eV/A**2 to 100000.0000000000 eV/A**2 Info: PHONON_FORCE_CONSTANT_CUTOFF modified from 0.000000000000000 A to 5.338018963841631 A Info: PHONON_FINE_METHOD modified from NONE to supercell Info: PHONON_METHOD modified from LINEARRESPONSE to finitedisplacement Info: PHONON_CALC_LO_TO_SPLITTING modified from T to F Info: CALCULATE_BORN_CHARGES 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 8 processes. Data is distributed by k-point(8-way) ************************************ Title ************************************ CASTEP calculation from Materials Studio ***************************** General Parameters ****************************** output verbosity : normal (1) continuing from : TiO2_anatase__0_0_1__PhonDOS.check write checkpoint data to : TiO2_anatase__0_0_1__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 : 192816826 data distribution : optimal for this architecture optimization strategy : maximize speed(+++) *********************** 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 : 830.0000 eV size of standard grid : 2.0000 size of fine grid : 3.0000 size of fine gmax : 44.2791 1/A largest prime factor in FFT : 5 finite basis set correction : none **************************** Electronic Parameters **************************** number of electrons : 48.00 net charge of system : 0.000 net spin of system : 0.000 number of up spins : 24.00 number of down spins : 24.00 treating system as non-spin-polarized number of bands : 37 ********************* 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-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 : 100 number of fixed-spin iterations : 10 smearing scheme : Gaussian smearing width : 0.3000 eV Fermi energy convergence tolerance : 0.2721E-13 eV 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 : 830.0 eV charge density mixing g-vector : 1.500 1/A ****************************** Phonon Parameters ****************************** phonon calculation method : finite displacement finite displacement amplitude : 0.5292E-02 A fine phonon calculation method : supercell non-periodic force constant method : Weighted cumulant sum force constant cutoff scale factor : 1.0000 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 : 900 seconds band convergence tolerance : 0.1000E-08 eV ******************************************************************************* ------------------------------- Unit Cell ------------------------------- Real Lattice(A) Reciprocal Lattice(1/A) 4.6761597 0.0000000 -8.1069170 1.3436635 0.0000000 0.0000000 0.0000000 16.3358405 0.0000000 -0.0000000 0.3846258 0.0000000 0.0000000 0.0000000 5.5213703 1.9728741 0.0000000 1.1379757 Lattice parameters(A) Cell Angles a = 9.358877 alpha = 90.000000 b = 16.335841 beta = 150.023174 c = 5.521370 gamma = 90.000000 Current cell volume = 421.771952 A**3 ------------------------------- Cell Contents ------------------------------- Total number of ions in cell = 6 Total number of species in cell = 2 Max number of any one species = 4 xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx x Element Atom Fractional coordinates of atoms x x Number u v w x x----------------------------------------------------------x x O 1 0.182379 -0.053978 0.765164 x x O 2 -0.182379 -0.053978 -0.265164 x x O 3 -0.182379 0.053978 -0.765164 x x O 4 0.182379 0.053978 1.265164 x x Ti 1 0.000000 0.000772 0.250000 x x Ti 2 0.000000 -0.000772 -0.250000 x xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx No user defined ionic velocities ------------------------------- Details of Species ------------------------------- Mass of species in AMU O 15.9989996 Ti 47.9000015 Electric Quadrupole Moment (Barn) O -0.0255800 Isotope 17 Ti 0.3020000 Isotope 47 Files used for pseudopotentials: O O_00PBE_OP.recpot Ti Ti_00PBE_OP.recpot ------------------------------- k-Points For BZ Sampling ------------------------------- MP grid size for SCF calculation is 3 1 5 with an offset of 0.000 0.000 0.000 Number of kpoints used = 8 ------------------------------- Symmetry and Constraints ------------------------------- Maximum deviation from symmetry = 0.200000E-14 ANG Number of symmetry operations = 4 There are no ionic constraints specified or generated for this cell Point group of crystal = 5: C2h, 2/m, 2/m Space group of crystal = 13: P2/c, -P 2yac Set iprint > 1 for details on symmetry rotations/translations Centre of mass is NOT constrained Number of cell constraints= 2 Cell constraints are: 1 2 3 0 5 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 311.5 MB 0.0 MB | | Electronic energy minimisation requirements 187.6 MB 0.0 MB | | ----------------------------- | | Approx. total storage required per process 499.1 MB 0.0 MB | | | | Requirements will fluctuate during execution and may exceed these estimates | +-----------------------------------------------------------------------------+ ------------------------------------------------------------------------ <-- SCF SCF loop Energy Fermi Energy gain Timer <-- SCF energy per atom (sec) <-- SCF ------------------------------------------------------------------------ <-- SCF Initial -4.87877761E+003 0.00000000E+000 18.56 <-- SCF 1 -4.87877757E+003 -4.28779817E+000 -7.33501653E-006 30.33 <-- SCF 2 -4.87877757E+003 -4.28779817E+000 1.80974215E-010 47.33 <-- SCF 3 -4.87877757E+003 -4.28779713E+000 1.78757152E-009 63.38 <-- SCF 4 -4.87877757E+003 -4.28779763E+000 9.53594901E-010 80.17 <-- SCF 5 -4.87877757E+003 -4.28779687E+000 1.32121489E-009 96.28 <-- SCF 6 -4.87877757E+003 -4.28779637E+000 5.92162068E-010 112.66 <-- SCF 7 -4.87877757E+003 -4.28779624E+000 3.72518149E-010 128.41 <-- SCF 8 -4.87877757E+003 -4.28779631E+000 1.73498072E-010 144.36 <-- SCF 9 -4.87877757E+003 -4.28779653E+000 2.99045711E-011 161.22 <-- SCF 10 -4.87877757E+003 -4.28779668E+000 3.14513593E-011 176.70 <-- SCF 11 -4.87877757E+003 -4.28779686E+000 3.22247534E-011 191.39 <-- SCF ------------------------------------------------------------------------ <-- SCF Final energy, E = -4878.777565992 eV Final free energy (E-TS) = -4878.777565992 eV (energies not corrected for finite basis set) NB est. 0K energy (E-0.5TS) = -4878.777565992 eV Writing analysis data to TiO2_anatase__0_0_1__PhonDOS.castep_bin Writing model to TiO2_anatase__0_0_1__PhonDOS.check The requested supercell has been generated ------------------------------- Unit Cell ------------------------------- Real Lattice(A) Reciprocal Lattice(1/A) 4.6761597 16.3358405 -8.1069170 0.6718318 0.1923129 0.0000000 4.6761597 -16.3358405 -8.1069170 0.6718318 -0.1923129 0.0000000 0.0000000 0.0000000 11.0427406 0.9864371 0.0000000 0.5689879 Lattice parameters(A) Cell Angles a = 18.826796 alpha = 115.505976 b = 18.826796 beta = 115.505976 c = 11.042741 gamma = 120.382821 Current cell volume = 1687.087809 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 O 1 0.564201 0.618179 0.382582 x x O 2 0.881821 0.935799 0.367418 x x O 3 0.435799 0.381821 0.117418 x x O 4 0.118179 0.064201 0.132582 x x O 5 0.064201 0.118179 0.382582 x x O 6 0.381821 0.435799 0.367418 x x O 7 0.935799 0.881821 0.117418 x x O 8 0.618179 0.564201 0.132582 x x O 9 0.564201 0.618179 0.882582 x x O 10 0.881821 0.935799 0.867418 x x O 11 0.435799 0.381821 0.617418 x x O 12 0.118179 0.064201 0.632582 x x O 13 0.064201 0.118179 0.882582 x x O 14 0.381821 0.435799 0.867418 x x O 15 0.935799 0.881821 0.617418 x x O 16 0.618179 0.564201 0.632582 x x Ti 1 0.000386 0.999614 0.125000 x x Ti 2 0.499614 0.500386 0.375000 x x Ti 3 0.500386 0.499614 0.125000 x x Ti 4 0.999614 0.000386 0.375000 x x Ti 5 0.000386 0.999614 0.625000 x x Ti 6 0.499614 0.500386 0.875000 x x Ti 7 0.500386 0.499614 0.625000 x x Ti 8 0.999614 0.000386 0.875000 x xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx No user defined ionic velocities ------------------------------- Details of Species ------------------------------- Mass of species in AMU O 15.9989996 Ti 47.9000015 Electric Quadrupole Moment (Barn) O -0.0255800 Isotope 17 Ti 0.3020000 Isotope 47 Files used for pseudopotentials: O O_00PBE_OP.recpot Ti Ti_00PBE_OP.recpot ------------------------------- k-Points For BZ Sampling ------------------------------- MP grid size for SCF calculation is 1 1 2 with an offset of 0.000 0.000 0.000 Number of kpoints used = 1 ------------------------------- Symmetry and Constraints ------------------------------- Maximum deviation from symmetry = 0.200000E-14 ANG Number of symmetry operations = 16 There are no ionic constraints specified or generated for this cell Point group of crystal = 5: C2h, 2/m, 2/m Space group of crystal = 13: P2/c, -P 2yac Set iprint > 1 for details on symmetry rotations/translations Centre of mass is NOT constrained Number of cell constraints= 2 Cell constraints are: 1 2 3 0 5 0 External pressure/stress (GPa) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Parallel strategy changed for perturbation using 1 k-points Data is distributed by G-vector(8-way) and k-point(1-way) and band(1-way) +---------------- MEMORY AND SCRATCH DISK ESTIMATES PER PROCESS --------------+ | Memory Disk | | Model and support data 310.1 MB 0.0 MB | | Finite displacement phonon requirements 211.1 MB 0.0 MB | | ----------------------------- | | Approx. total storage required per process 521.2 MB 0.0 MB | | | | Requirements will fluctuate during execution and may exceed these estimates | +-----------------------------------------------------------------------------+ ------------------------------------------------------------------------ <-- SCF SCF loop Energy Fermi Energy gain Timer <-- SCF energy per atom (sec) <-- SCF ------------------------------------------------------------------------ <-- SCF Initial -1.56340080E+004 0.00000000E+000 219.28 <-- SCF 1 -1.83091774E+004 2.11215584E+000 1.11465394E+002 332.08 <-- SCF 2 -1.94896405E+004 -4.63838616E+000 4.91859599E+001 421.27 <-- SCF 3 -1.95522467E+004 -4.73764370E+000 2.60859098E+000 501.89 <-- SCF 4 -1.95264603E+004 -5.86810276E+000 -1.07443121E+000 614.16 <-- SCF 5 -1.95158926E+004 -5.32431367E+000 -4.40321923E-001 720.69 <-- SCF 6 -1.95152539E+004 -5.19406064E+000 -2.66128079E-002 824.80 <-- SCF 7 -1.95150596E+004 -4.93094271E+000 -8.09339936E-003 935.86 <-- SCF 8 -1.95151069E+004 -4.77806912E+000 1.96744965E-003 1048.59 <-- SCF 9 -1.95151000E+004 -4.67814707E+000 -2.86669864E-004 1158.97 <-- SCF 10 -1.95150967E+004 -4.61705775E+000 -1.37679969E-004 1267.92 <-- SCF 11 -1.95150689E+004 -4.51839575E+000 -1.15675764E-003 1375.22 <-- SCF 12 -1.95150728E+004 -4.43565438E+000 1.62896679E-004 1483.44 <-- SCF 13 -1.95150872E+004 -4.38090509E+000 5.97967726E-004 1591.84 <-- SCF 14 -1.95150918E+004 -4.31354928E+000 1.92611758E-004 1706.72 <-- SCF 15 -1.95151002E+004 -4.31880611E+000 3.50174135E-004 1814.17 <-- SCF 16 -1.95151050E+004 -4.28863946E+000 2.00672089E-004 1921.98 <-- SCF 17 -1.95151090E+004 -4.28659983E+000 1.66237883E-004 2026.94 <-- SCF 18 -1.95151103E+004 -4.28341790E+000 5.27145970E-005 2131.30 <-- SCF 19 -1.95151106E+004 -4.28489261E+000 1.35684196E-005 2229.88 <-- SCF 20 -1.95151106E+004 -4.28446271E+000 1.90604724E-006 2329.08 <-- SCF 21 -1.95151107E+004 -4.28439734E+000 1.39361617E-006 2425.42 <-- SCF 22 -1.95151107E+004 -4.28440880E+000 2.67796466E-007 2517.66 <-- SCF 23 -1.95151107E+004 -4.28443657E+000 9.71975901E-008 2604.45 <-- SCF 24 -1.95151107E+004 -4.28443301E+000 2.41799081E-008 2689.25 <-- SCF 25 -1.95151107E+004 -4.28442849E+000 7.08119620E-009 2770.41 <-- SCF 26 -1.95151107E+004 -4.28442894E+000 2.70198112E-009 2850.31 <-- SCF 27 -1.95151107E+004 -4.28442930E+000 8.78575675E-010 2929.38 <-- SCF 28 -1.95151107E+004 -4.28442854E+000 2.29698042E-010 3007.05 <-- SCF 29 -1.95151107E+004 -4.28442826E+000 7.26990436E-011 3085.34 <-- SCF 30 -1.95151107E+004 -4.28442821E+000 -1.72724678E-011 3160.31 <-- SCF ------------------------------------------------------------------------ <-- SCF Perturbation 1 (of 6): O 1 X at q=( 0.000, 0.000, 0.000): 3184.55s Parallel strategy changed for perturbation using 1 k-points Data is distributed by G-vector(8-way) and k-point(1-way) and band(1-way) Writing analysis data to TiO2_anatase__0_0_1__PhonDOS.castep_bin Writing model to TiO2_anatase__0_0_1__PhonDOS.check Perturbation 2 (of 6): O 1 Y at q=( 0.000, 0.000, 0.000): 6517.03s Writing analysis data to TiO2_anatase__0_0_1__PhonDOS.castep_bin Writing model to TiO2_anatase__0_0_1__PhonDOS.check Perturbation 3 (of 6): O 1 Z at q=( 0.000, 0.000, 0.000): 10357.64s Writing analysis data to TiO2_anatase__0_0_1__PhonDOS.castep_bin Writing model to TiO2_anatase__0_0_1__PhonDOS.check Perturbation 4 (of 6): Ti 1 X at q=( 0.000, 0.000, 0.000): 13389.36s Writing analysis data to TiO2_anatase__0_0_1__PhonDOS.castep_bin Writing model to TiO2_anatase__0_0_1__PhonDOS.check Perturbation 5 (of 6): Ti 1 Y at q=( 0.000, 0.000, 0.000): 16405.70s |
3楼2016-11-16 00:47:56
4楼2017-10-11 01:04:05
5楼2018-06-02 14:19:17
Kelvin Wang
新虫 (小有名气)
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