| 查看: 859 | 回复: 8 | |||
| 当前主题已经存档。 | |||
| 当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖 | |||
[交流]
【求助】帮我看下这个输入文件（cpmd）错在哪里
|
|||
|
&CPMD OPTIMIZE GEOMETRY XYZ HESSIAN CONVERGENCE ORBITALS 1.0d-7 CONVERGENCE GEOMETRY 5.0d-4 &END &SYSTEM SYMMETRY 0 CUTOFF 70.0 CELL 15.0 1.0 1.0 0.0 0.0 0.0 &END &ATOMS *C_MT_GIA_BP KLEINMAN-BYLANDER LMAX=P 1 0.000000 0.000000 0.000000 *H_MT_PBE KLEINMAN-BYLANDER LMAX=S 4 1.070000 0.000000 0.000000 -0.356666 1.008806 0.000000 -0.356666 -0.504403 -0.873651 -0.356667 -0.504403 0.873651 &END 运算终止提示是stop999. 另外还有个地方不明白，关于赝势手册中提到了KLEINMANN-BYLANDER，GAUSS-HERMITE，VANDERBILT 和 GOEDECKER TETER HUTTER 四种，还说在写输入文件时前两种必须在赝势文件名后注明，后两种可以省略，请问我们看到的赝势文件怎么辨别它是这四种中的哪一种呢？比如*C_MT_GIA_BP，还是我根本就理解错了手册的意思，请大虾指点  |
回复此楼» 猜你喜欢
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3人回复
-
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6人回复
-
面上项目申报
已经有3人回复
-
酰胺脱乙酰基
已经有9人回复
-
CSC & MSCA 博洛尼亚大学能源材料课题组博士/博士后招生｜MSCA经费充足、排名优
已经有5人回复
-
博士延得我，科研能力直往上蹿
已经有7人回复
-
退学或坚持读
已经有27人回复
-
面上基金申报没有其他的参与者成吗
已经有5人回复
-
遇见不省心的家人很难过
已经有22人回复
，我能加你为好友吗， 
7楼2009-07-01 10:34:47
qphll
金虫 (正式写手)
- 应助: 18 (小学生)
- 金币: 2708.7
- 散金: 2294
- 红花: 8
- 帖子: 554
- 在线: 227.1小时
- 虫号: 89654
- 注册: 2005-08-29
- 性别: GG
- 专业: 碳素材料与超硬材料
2楼2009-07-01 07:35:58
3楼2009-07-01 09:28:45
|
COPYRIGHT IBM RESEARCH DIVISION MPI FESTKOERPERFORSCHUNG STUTTGART The CPMD consortium Home Page: http://www.cpmd.org Mailing List: cpmd-list@cpmd.org E-mail: cpmd@cpmd.org *** Apr 2 2009 -- 17:58:29 *** THE INPUT FILE IS: ch4.in THIS JOB RUNS ON: iamp.scu.edu.cn THE CURRENT DIRECTORY IS: /home/g03/CPMD-3.13.2 THE TEMPORARY DIRECTORY IS: /home/g03/CPMD-3.13.2 THE PROCESS ID IS: 6961 THE JOB WAS SUBMITTED BY: g03 CAR-PARRINELLO MOLECULAR DYNAMICS PATH TO THE RESTART FILES: ./ ITERATIVE ORTHOGONALIZATION MAXIT: 30 EPS: 1.00E-06 MAXIMUM NUMBER OF STEPS: 200 STEPS MAXIMUM NUMBER OF ITERATIONS FOR SC: 10000 STEPS PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS STORE INTERMEDIATE RESULTS EVERY 10001 STEPS STORE INTERMEDIATE RESULTS EVERY 201 SELF-CONSISTENT STEPS NUMBER OF DISTINCT RESTART FILES: 1 TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR FICTITIOUS ELECTRON MASS: 800.0000 TIME STEP FOR ELECTRONS: 6.0000 TIME STEP FOR IONS: 6.0000 TRAJECTORIES ARE SAVED ON FILE SIMULATED ANNEALING OF ELECTRONS WITH ANNERE = 0.900000 ELECTRON DYNAMICS: THE TEMPERATURE IS NOT CONTROLLED ION DYNAMICS: THE TEMPERATURE IS NOT CONTROLLED SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS NUMBER OF SPLINE POINTS: 5000 EXCHANGE CORRELATION FUNCTIONALS LDA EXCHANGE: NONE LDA XC THROUGH PADE APPROXIMATION S.GOEDECKER, J.HUTTER, M.TETER PRB 54 1703 (1996) *** DETSP| SIZE OF THE PROGRAM IS 2480/ 74956 kBYTES *** !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! WARNING! XC FUNCTIONALS INCONSISTENT FOR C_SG_BLYP !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! WARNING! XC FUNCTIONALS INCONSISTENT FOR H_GIA_BLYP !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ERROR WHILE READING CONSTRAINTS SECTION PROGRAM STOPS IN SUBROUTINE CONINP| INPUT FILE ERROR STOP 999 这是输出，大家帮忙看下哈 |
4楼2009-07-01 09:32:18