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[求助]
castep结构优化报错
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我在用CASTEP做结构优化的时候，刚开始一分钟就报错，这个CIF文件是CM发表出来的，感觉应该没有问题，究竟是何原因，请高手指点。我也计算了其他的物质，软件没有问题。 报错信息： Time Module Type Message Text 2018/09/07@14:26:58 Diagnostics INFO Log file created 2018/09/07@14:28:44 [0AK3O] - cm7b00702_si_002 CASTEP GeomOpt ERROR CASTEP terminated with unknown error status. 2018/09/07@14:29:09 [0AK3O] - cm7b00702_si_002 CASTEP GeomOpt ERROR Error on Job Complete. Failed to import document from C:\Date of software\Matrrials studio\Calculation date\Bi13S18I2-8-8\Bi13S18I2-8-8_Files\Documents\cm7b00702_si_002 CASTEP GeomOpt\cm7b00702_si_002.xsd. - Binary file with CASTEP results not present. 2018/09/07@14:29:10 [0AK3O] - cm7b00702_si_002 CASTEP GeomOpt ERROR Files not removed from server due to previous errors. 2018/09/07@14:29:10 [0AK3O] - cm7b00702_si_002 CASTEP GeomOpt WARN As instructed, files have been left on remote server, these may need to be manually archived. |
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mhslee
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li_sen
4楼2018-09-09 19:53:15
mhslee
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2楼2018-09-07 18:49:59
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Job started on host T50GDMG at Sat Sep 8 14:57:41 2018 +-------------------------------------------------+ | | | 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 Pseudo atomic calculation performed for S 3s2 3p4 Converged in 20 iterations to a total energy of -273.8401 eV Pseudo atomic calculation performed for I 5s2 5p5 Converged in 18 iterations to a total energy of -311.6166 eV Pseudo atomic calculation performed for Bi 6s2 6p3 Converged in 18 iterations to a total energy of -147.1723 eV Calculation parallelised over 10 processes. Data is distributed by k-point(10-way) ************************************ Title ************************************ CASTEP calculation from Materials Studio ***************************** General Parameters ****************************** output verbosity : normal (1) write checkpoint data to : cm7b00702_si_002.check type of calculation : geometry optimization stress calculation : on density difference calculation : off electron localisation func (ELF) calculation : off Hirshfeld analysis : on 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 : randomised (145743955) 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 : 250.0000 eV size of standard grid : 2.0000 size of fine grid : 3.0000 size of fine gmax : 24.3013 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 : 202.0 net charge of system : 0.000 net spin of system : 0.000 number of up spins : 101.0 number of down spins : 101.0 treating system as non-spin-polarized number of bands : 122 ********************* 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. : 0.5000E-06 eV eigen-energy convergence tolerance : 0.1475E-06 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 : 0.1000 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 : 250.0 eV charge density mixing g-vector : 1.500 1/A *********************** Population Analysis Parameters ************************ Population analysis with cutoff : 3.000 A ********************** Geometry Optimization Parameters *********************** optimization method : BFGS variable cell method : fixed basis quality max. number of steps : 500 estimated bulk modulus : 500.0 GPa estimated <frequency> : 1668. cm-1 geom line minimiser : on with line minimiser tolerance : 0.4000 total energy convergence tolerance : 0.5000E-05 eV/atom max ionic |force| tolerance : 0.1000E-01 eV/A max ionic |displacement| tolerance : 0.5000E-03 A max |stress component| tolerance : 0.2000E-01 GPa convergence tolerance window : 2 steps backup results every : 5 steps ******************************************************************************* ------------------------------- Unit Cell ------------------------------- Real Lattice(A) Reciprocal Lattice(1/A) 13.5203886 -7.8060000 0.0000000 0.4647193 0.0000000 0.0000000 0.0000000 15.6120000 0.0000000 0.2323596 0.4024587 0.0000000 0.0000000 0.0000000 4.0168000 0.0000000 0.0000000 1.5642266 Lattice parameters(A) Cell Angles a = 15.612000 alpha = 90.000000 b = 15.612000 beta = 90.000000 c = 4.016800 gamma = 120.000000 Current cell volume = 847.867377 A**3 ------------------------------- Cell Contents ------------------------------- Total number of ions in cell = 36 Total number of species in cell = 3 Max number of any one species = 18 xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx x Element Atom Fractional coordinates of atoms x x Number u v w x x----------------------------------------------------------x x S 1 0.201700 0.271800 0.278900 x x S 2 0.148300 0.499800 1.277300 x x S 3 0.316400 0.480500 0.777000 x x S 4 0.937800 0.403400 -0.221300 x x S 5 0.721000 0.120600 0.777600 x x S 6 0.946400 0.212600 0.278000 x x S 7 -0.271800 -0.070100 0.278900 x x S 8 -0.499800 -0.351500 1.277300 x x S 9 -0.480500 -0.164100 0.777000 x x S 10 -0.403400 0.534400 -0.221300 x x S 11 -0.120600 0.600400 0.777600 x x S 12 -0.212600 0.733800 0.278000 x x S 13 0.070100 -0.201700 0.278900 x x S 14 0.351500 -0.148300 1.277300 x x S 15 0.164100 -0.316400 0.777000 x x S 16 -0.534400 -0.937800 -0.221300 x x S 17 -0.600400 -0.721000 0.777600 x x S 18 -0.733800 -0.946400 0.278000 x x I 1 0.666667 0.333333 0.778500 x x I 2 0.000000 0.000000 0.278600 x x Bi 1 0.822130 0.277330 0.277700 x x Bi 2 0.844540 0.056400 0.777700 x x Bi 3 0.092480 0.370340 0.777900 x x Bi 4 0.388050 0.424410 0.277900 x x Bi 5 -0.277330 0.544800 0.277700 x x Bi 6 -0.056400 0.788140 0.777700 x x Bi 7 -0.370340 -0.277860 0.777900 x x Bi 8 -0.424410 -0.036360 0.277900 x x Bi 9 -0.544800 -0.822130 0.277700 x x Bi 10 -0.788140 -0.844540 0.777700 x x Bi 11 0.277860 -0.092480 0.777900 x x Bi 12 0.036360 -0.388050 0.277900 x x Bi 13 0.333333 0.666667 0.921000 x x Bi 14 0.333333 0.666667 0.135000 x x Bi 15 0.333333 0.666667 0.421000 x x Bi 16 0.333333 0.666667 0.636000 x xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx No user defined ionic velocities ------------------------------- Details of Species ------------------------------- Mass of species in AMU S 32.0600014 I 126.9039993 Bi 208.9799957 Electric Quadrupole Moment (Barn) S -0.0678000 Isotope 33 I -0.6960000 Isotope127 Bi -0.5160000 Isotope209 Files used for pseudopotentials: S S_00PBE.usp I I_00PBE.usp Bi Bi_00PBE.usp ------------------------------- k-Points For BZ Sampling ------------------------------- MP grid size for SCF calculation is 6 6 6 with an offset of 0.083 0.083 0.000 Number of kpoints used = 42 ------------------------------- Symmetry and Constraints ------------------------------- Maximum deviation from symmetry = 0.181994E-13 ANG Number of symmetry operations = 3 There are no ionic constraints specified or generated for this cell Point group of crystal = 16: C3, 3, 3 Space group of crystal = 143: P3, P 3 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 203.3 MB 425.0 MB | | Electronic energy minimisation requirements 193.3 MB 0.0 MB | | ----------------------------- | | Approx. total storage required per process 396.6 MB 425.0 MB | | | | Requirements will fluctuate during execution and may exceed these estimates | +-----------------------------------------------------------------------------+ Calculating finite basis set correction with 3 cut-off energies. Calculating total energy with cut-off of 240.000eV. ------------------------------------------------------------------------ <-- SCF SCF loop Energy Fermi Energy gain Timer <-- SCF energy per atom (sec) <-- SCF ------------------------------------------------------------------------ <-- SCF Initial 4.15208602E+003 0.00000000E+000 10.50 <-- SCF Error, norm_sq is negative in wave_Snormalise_slice_b Current trace stack: wave_Snormalise_slice_b wave_Sorthonormalise_slice hamiltonian_diagonalise_ks electronic_minimisation calculate_finite_basis_corr check_elec_ground_state castep Error, norm_sq is negative in wave_Snormalise_slice_b Current trace stack: wave_Snormalise_slice_b wave_Sorthonormalise_slice hamiltonian_diagonalise_ks electronic_minimisation calculate_finite_basis_corr check_elec_ground_state castep application called MPI_Abort(MPI_COMM_WORLD, 1) - process 1 你好，请您帮忙看一下 |
3楼2018-09-08 14:06:14
5楼2018-09-10 16:12:07
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