| 查看: 826 | 回复: 0 | |||
[求助]
关于population analysis计算的错误信息
|
|
我优化完结构后，进行population analysis 的计算，总是失败，请高手帮我看一下错误在什么地方谢谢 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 |
回复此楼» 猜你喜欢
有时候真觉得大城市人没有县城人甚至个体户幸福
已经有11人回复
-
表哥与省会女结婚，父母去帮带孩子被省会女气回家生重病了
已经有7人回复
-
同年申请2项不同项目，第1个项目里不写第2个项目的信息，可以吗
已经有8人回复
-
依托企业入选了国家启明计划青年人才。有无高校可以引进的。
已经有7人回复
-
依托企业入选了国家启明计划青年人才。有无高校可以引进的。
已经有10人回复
-
天津大学招2026.09的博士生，欢迎大家推荐交流（博导是本人）
已经有9人回复
-
有院领导为了换新车，用横向课题经费买了俩车
已经有10人回复
-
AI 太可怕了，写基金时，提出想法，直接生成的文字比自己想得深远，还有科学性
已经有6人回复
找到一些相关的精华帖子，希望有用哦~
点击这里搜索更多相关资源科研从小木虫开始，人人为我，我为人人