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【求助】帮忙找错误（cpmd）
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用的CPMD计算结构优化报错，输出文件是 OPTIMIZATION OF IONIC POSITIONS PATH TO THE RESTART FILES: ./ GRAM-SCHMIDT ORTHOGONALIZATION MAXIMUM NUMBER OF STEPS: 10000 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 10001 SELF-CONSISTENT STEPS NUMBER OF DISTINCT RESTART FILES: 1 TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR FICTITIOUS ELECTRON MASS: 400.0000 TIME STEP FOR ELECTRONS: 5.0000 TIME STEP FOR IONS: 5.0000 CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION: 1.0000E-07 WAVEFUNCTION OPTIMIZATION BY PRECONDITIONED DIIS THRESHOLD FOR THE WF-HESSIAN IS 0.5000 MAXIMUM NUMBER OF VECTORS RETAINED FOR DIIS: 10 STEPS UNTIL DIIS RESET ON POOR PROGRESS: 10 FULL ELECTRONIC GRADIENT IS USED CONVERGENCE CRITERIA FOR GEOMETRY OPTIMIZATION: 5.000000E-04 GEOMETRY OPTIMIZATION BY GDIIS/BFGS SIZE OF GDIIS MATRIX: 5 GEOMETRY OPTIMIZATION IS SAVED ON FILE GEO_OPT.xyz EMPIRICAL INITIAL HESSIAN (DISCO PARAMETRISATION) 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) GRADIENT CORRECTED FUNCTIONAL DENSITY THRESHOLD: 1.00000E-08 EXCHANGE ENERGY [PBE: J.P. PERDEW ET AL. PRL 77, 3865 (1996)] CORRELATION ENERGY [PBE: J.P. PERDEW ET AL. PRL 77, 3865 (1996)] *** DETSP| SIZE OF THE PROGRAM IS 2280/ 72776 kBYTES *** PROGRAM STOPS IN SUBROUTINE SETSYS| THE NUMBER OF ATOMS IS NULL [ Last edited by 皓儿165 on 2009-9-3 at 08:51 ] |
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我的输入文件为 &CPMD OPTIMIZE GEOMETRY XYZ CONVERGENCE ORBITALS 1.0d-7 CONVERGENCE GEOMETRY 5.0d-4 &END &SYSTEM SYMMETRY 0 CUTOFF 150.0 CELL 15.0 1.0 1.0 0.0 0.0 0.0 &END &DFT FUNCTIONAL PBE &END &ATOMS Pu_GO_PBE LMAX=F 11 0.0000 0.0000 0.0000 1.736297 0.0000 0.0000 0.859192 1.249852 0.0000 0.850514 -1.243245 -0.034376 -0.055335 -1.255585 1.193241 -0.932382 -0.007176 1.194552 -0.046632 1.234651 1.227604 -0.006372 -1.221449 -1.296526 -0.883326 0.027023 -1.298103 -1.787196 0.013261 -0.069036 0.002281 1.268878 -1.262179 &END 请高手指点一下输入文件错在哪里  |
2楼2009-09-02 21:44:38
有看出来的没有？急！ 3楼2009-09-03 08:52:14