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标题: VASP对三价水合镅离子(Am(H2O)8)3+优化结构报错解决方法求助 [打印本页]

作者
Author: Wenlin 时间: 2025-3-31 10:38
标题: VASP对三价水合镅离子(Am(H2O)8)3+优化结构报错解决方法求助
各位老师，我在用VASP优化三价水合镅离子(Am(H2O)8)3+的时候出现报错，（因为是三价阳离子，所以我添加了NELECT关键词），作业提交上就会马上掉下来，产生的报错文件如下，查找相关的解决办法也没能有效解决，因此向各位老师请教，希望各位老师能够帮忙解决一下，真心感谢各位老师！
out文件：
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ... GRIDC
FFT: planning ... GRID_SOFT
FFT: planning ... GRID
WAVECAR not read
entering main loop
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1    0.752788928281E+03 0.75279E+03 -0.28198E+04  1304 0.928E+02
DAV: 2    0.466941133871E+02 -0.70609E+03 -0.67772E+03  1732 0.254E+02
DAV: 3 -0.123754803993E+03 -0.17045E+03 -0.16657E+03  1576 0.129E+02
DAV: 4 -0.129702586944E+03 -0.59478E+01 -0.59178E+01  1648 0.273E+01
DAV: 5 -0.129951528924E+03 -0.24894E+00 -0.24873E+00  2088 0.446E+00BRMIX: very serious problems
the old and the new charge density differ
old charge density: 81.00000 new 78.00000
0.267E+01
DAV: 6 -0.131193522046E+03 -0.12420E+01 -0.37147E+00  1744 0.873E+00 0.177E+01
...
DAV:  58 -0.124787615419E+03 -0.66471E-06 -0.85264E-07 912 0.585E-03
forrtl: severe (154): array index out of bounds
Image             PC             Routine          Line       Source
vasp             0000000001E4163B  Unknown             Unknown  Unknown
libc.so.6       0000151A8763E6F0  Unknown             Unknown  Unknown
vasp             0000000000EBF3D1  Unknown             Unknown  Unknown
vasp             0000000000EBD1CB  Unknown             Unknown  Unknown
vasp             0000000000E86022  Unknown             Unknown  Unknown
vasp             0000000000E80728  Unknown             Unknown  Unknown
vasp             0000000000FA0209  Unknown             Unknown  Unknown
vasp             00000000011482FD  Unknown             Unknown  Unknown
vasp             00000000011406E3  Unknown             Unknown  Unknown
vasp             0000000001DE8C22  Unknown             Unknown  Unknown
vasp             0000000000408462  Unknown             Unknown  Unknown
libc.so.6       0000151A87629590  Unknown             Unknown  Unknown
libc.so.6       0000151A87629640  __libc_start_main    Unknown  Unknown
vasp             0000000000408365  Unknown             Unknown  Unknown

OUTCAR结尾部分：
(, 下载次数 Times of downloads: 2)

INCAR部分：
(, 下载次数 Times of downloads: 2)

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