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表面计算出错TACC: MPI job exited with code: 1
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在表面计算的时候，优化出现问题 DAV: 20 -0.246046322827E+03 -0.11144E-01 -0.13600E-03 3840 0.753E-02 0.107E-01 DAV: 21 -0.246065674839E+03 -0.19352E-01 -0.43397E-03 4448 0.130E-01 0.886E-02 DAV: 22 -0.246078459355E+03 -0.12785E-01 -0.27748E-03 4448 0.106E-01 0.894E-02 DAV: 23 -0.246078029417E+03 0.42994E-03 -0.52702E-05 3424 0.204E-02 0.895E-02 DAV: 24 -0.246078055613E+03 -0.26195E-04 -0.29591E-06 3520 0.496E-03 12 F= -.24607806E+03 E0= -.24607806E+03 d E =-.499849E-01 mag= 1.7519 curvature: -0.18 expect dE=-0.814E-03 dE for cont linesearch -0.132E-05 trial: gam= 0.12168 g(F)= 0.457E-02 g(S)= 0.000E+00 ort =-0.605E-03 (trialstep = 0.101E+01) search vector abs. value= 0.516E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.246090726844E+03 -0.12697E-01 -0.12342E+00 3872 0.377E+00 0.177E-01 DAV: 2 -0.246030575258E+03 0.60152E-01 -0.49795E-02 4480 0.864E-01 0.168E-01 DAV: 3 -0.246040833022E+03 -0.10258E-01 -0.23412E-02 4832 0.589E-01 0.105E-01 DAV: 4 -0.246056001106E+03 -0.15168E-01 -0.69948E-03 4672 0.272E-01 0.694E-02 DAV: 5 -0.246061369202E+03 -0.53681E-02 -0.43120E-03 4704 0.161E-01 0.616E-02 DAV: 6 -0.246056130269E+03 0.52389E-02 -0.90736E-04 4512 0.717E-02 0.566E-02 DAV: 7 -0.246065987673E+03 -0.98574E-02 -0.41027E-03 3872 0.706E-02 0.754E-02 DAV: 8 -0.246070225155E+03 -0.42375E-02 -0.67608E-03 4224 0.101E-01 0.729E-02 DAV: 9 -0.246066576219E+03 0.36489E-02 -0.51574E-03 3904 0.782E-02 0.611E-02 TACC: MPI job exited with code: 1 TACC: Shutdown complete. Exiting. 计算出来的结果如上，怎么回事啊。另弛豫优化后的CONTCAR文件与POSCAR文件一样，原子都不动。 |
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另附我的POSCAR和INCAR文件 POSCAR CIF file 1.0 3.5566999912 0.0000000000 0.0000000000 0.0000000000 3.5566999912 0.0000000000 0.0000000000 0.0000000000 33.8624992371 Hf O H 8 16 4 Selective dynamics Direct 0.00000000 0.00000000 0.11141000 F F F 0.00000000 0.00000000 0.25995001 T T T 0.00000000 0.00000000 0.40849000 T T T 0.00000000 0.00000000 0.55703002 T T T 0.50000000 0.50000000 0.03714000 F F F 0.50000000 0.50000000 0.18568000 T T T 0.50000000 0.50000000 0.33421999 T T T 0.50000000 0.50000000 0.48276001 T T T 0.00000000 0.50000000 0.00000000 F F F 0.00000000 0.50000000 0.14854001 T T T 0.00000000 0.50000000 0.29708001 T T T 0.00000000 0.50000000 0.44563001 T T T 0.50000000 0.00000000 0.07427000 F F F 0.50000000 0.00000000 0.22281000 T T T 0.50000000 0.00000000 0.37134999 T T T 0.50000000 0.00000000 0.51990002 T T T 0.00000000 0.50000000 0.07427000 F F F 0.00000000 0.50000000 0.22281000 T T T 0.00000000 0.50000000 0.37134999 T T T 0.00000000 0.50000000 0.51990002 T T T 0.50000000 0.00000000 0.00000000 F F F 0.50000000 0.00000000 0.14854001 T T T 0.50000000 0.00000000 0.29708001 T T T 0.50000000 0.00000000 0.44563001 T T T 0.00000000 0.75000000 0.98142999 F F F 0.00000000 0.25000000 0.98142999 F F F 0.25000000 0.00000000 0.98142999 F F F 0.75000000 0.00000000 0.98142999 F F F INCAR System =layer4-110 # Start Parameter for this Run PREC = Normal ISTART = 0 ICHARG = 2 ISPIN = 2 #There is possibly spin polarization # Electronic Relaxation EDIFF = 1E-4 # Ion Relaxation EDIFFG = -0.05 IBRION = 2 ISIF = 2 NSW = 300 # DOS Related Values ISMEAR = -5 # SIGMA = 0.07 #Exchange Correlation and Accuracy GGA = PE ENCUT = 400 # Output Control LWAVE = F LCHARG = F LREAL= Auto |
2楼2015-01-20 10:25:59