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[求助]
關(guān)于population analysis計(jì)算的錯(cuò)誤信息
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我優(yōu)化完結(jié)構(gòu)后，進(jìn)行population analysis 的計(jì)算，總是失敗，請(qǐng)高手幫我看一下錯(cuò)誤在什么地方謝謝 Job started on host compute-0-2.local at Fri Aug 12 09:47:54 2011 +-------------------------------------------------+ | | | 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 5.0 | | 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 | | | | Copyright (c) 2000 - 2009 | | | | 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-rhel4-intel11 on Oct 22 2009 License checkout of MS_castep successful Info: number of up-spin electrons is not equal to the number of down-spins but spin_polarized=false - consider setting spin_polarized=true. +-------------------------------------------------+ | | | 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 - 2009 | | | | 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 3D_Atomistic_Efield.check Warning in parameters_restore : dump file was written by version 4.000 and trying to read with version 5.0 ... proceed with caution Checkfile information: Castep version 5.00 Checkfile version 4.00 ************Information: pseudopotential file has changed on restart*********** * Old potential file was: O_00.usp * * and new file is: O_00.recpot * * Old potential file was: Co_00.uspcc * * and new file is: Co_00.recpot * * Old potential file was: Zn_00.usp * * and new file is: Zn_00.recpot * * Proceed with C A U T I O N! * ******************************************************************************* Checkfile information: Castep version 5.00 Checkfile version 4.00 Pseudo atomic calculation performed for O 2s2 2p4 Converged in 22 iterations to a total energy of -421.4240 eV Pseudo atomic calculation performed for Co 3d7 4s2 Converged in 19 iterations to a total energy of -662.9088 eV Pseudo atomic calculation performed for Zn 3d10 4s2 Converged in 20 iterations to a total energy of -1287.3577 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. Checkfile information: Castep version 5.00 Checkfile version 4.00 Info: BACKUP_INTERVAL modified from 0 to 900 Info: BS_MAX_ITER modified from 60 to 200 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: EFIELD_MAX_CYCLES modified from 50 to 500 Info: EFIELD_ENERGY_TOL modified from 0.100000E-04 A**3 to 0.100000E-04 A**3 Error in parameters file: THERMO_T_SPACING< 0.0 Current trace stack: parameters_error_dump parameters_reread model_continuation castep Trapped SIGINT or SIGTERM. Exiting... Trapped SIGINT or SIGTERM. Exiting... Trapped SIGINT or SIGTERM. Exiting... Trapped SIGINT or SIGTERM. Exiting... Trapped SIGINT or SIGTERM. Exiting... Trapped SIGINT or SIGTERM. Exiting... Trapped SIGINT or SIGTERM. Exiting... Trapped SIGINT or SIGTERM. Exiting... Trapped SIGINT or SIGTERM. Exiting... Trapped SIGINT or SIGTERM. Exiting... Trapped SIGINT or SIGTERM. Exiting... MPI Application rank 0 exited before MPI_Finalize() with status 1 |
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