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【求助】帮我看下这个输入文件（cpmd）错在哪里
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&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  |
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3楼2009-07-01 09:28:45
qphll
金虫 (正式写手)
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2楼2009-07-01 07:35:58
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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
qphll
金虫 (正式写手)
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★ ★ ★ ★
皓儿165(金币+1,VIP+0):太感谢了，谢谢你的指教 7-1 10:33
spur(金币+3,VIP+0): 3Q！！谢谢帮助！欢迎常来！ 7-1 12:33
皓儿165(金币+1,VIP+0):太感谢了，谢谢你的指教 7-1 10:33
spur(金币+3,VIP+0): 3Q！！谢谢帮助！欢迎常来！ 7-1 12:33
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看到了,这里的错误其实是赝势的选择: WARNING! XC FUNCTIONALS INCONSISTENT FOR C_SG_BLYP WARNING! XC FUNCTIONALS INCONSISTENT FOR H_GIA_BLYP 看你的INPUT,functional采用的是默认的LDA 那么赝势就要选择: C_SG_LDA H_SG_LDA 楼主仔细看你的out文件: EXCHANGE CORRELATION FUNCTIONALS LDA EXCHANGE: NONE LDA XC THROUGH PADE APPROXIMATION S.GOEDECKER, J.HUTTER, M.TETER PRB 54 1703 (1996) 这里XC functional都没有找到,显示为NONE呢! 另外,如果你真想用BLYP,那么需要在input文件里面加入: &DFT FUNCTIONAL BLYP &END 要不然系统默认的是这样的LDA,也就是这样的: &DFT FUNCTIONAL LDA &END |
5楼2009-07-01 10:28:03