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lijuanshu

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虫号: 1415189

[交流] VASP优化结构时，E0发生突变？

我在用VASP优化结构时，前4个离子步的E0都在175 eV左右，但是从5F后能量就发生了突变，变成了73 eV左右，并且显示错误信息。如果是正确的结果能量应该在176eV左右的。
  1 F= -.17431755E+03 E0= -.17432851E+03  d E =-.174318E+03  mag= 33.8873
2 F= -.17441190E+03 E0= -.17442320E+03  d E =-.943533E-01  mag= 33.8831
3 F= -.17468180E+03 E0= -.17469457E+03  d E =-.364249E+00  mag= 33.8813
4 F= -.17520759E+03 E0= -.17522201E+03  d E =-.890035E+00  mag= 33.8579
5 F= -.70424051E+02 E0= -.70427134E+02  d E =0.103893E+03  mag= 32.8561
6 F= -.72780584E+02 E0= -.72785187E+02  d E =0.101537E+03  mag= 32.5818
7 F= -.72810234E+02 E0= -.72815120E+02  d E =0.101507E+03  mag= 32.5715
8 F= -.72829505E+02 E0= -.72834576E+02  d E =0.101488E+03  mag= 32.5578
9 F= -.72838108E+02 E0= -.72843141E+02  d E =0.101479E+03  mag= 32.5506
  10 F= -.72842228E+02 E0= -.72847536E+02  d E =0.101475E+03  mag= 32.5461
  11 F= -.72843606E+02 E0= -.72848723E+02  d E =0.101474E+03  mag= 32.5419
  12 F= -.72844565E+02 E0= -.72849802E+02  d E =0.101473E+03  mag= 32.5403
  13 F= -.72844971E+02 E0= -.72850165E+02  d E =0.101473E+03  mag= 32.5386
  14 F= -.72845060E+02 E0= -.72850245E+02  d E =0.101472E+03  mag= 32.5367
  15 F= -.72845127E+02 E0= -.72850308E+02  d E =0.101472E+03  mag= 32.5358
  16 F= -.72845215E+02 E0= -.72850408E+02  d E =0.101472E+03  mag= 32.5353
  17 F= -.72845162E+02 E0= -.72850352E+02  d E =0.101472E+03  mag= 32.5346
  18 F= -.72845144E+02 E0= -.72850316E+02  d E =0.101472E+03  mag= 32.5341
  19 F= -.72845109E+02 E0= -.72850304E+02  d E =0.101472E+03  mag= 32.5336
  20 F= -.72699958E+02 E0= -.72708257E+02  d E =0.101618E+03  mag= 32.2532
curvature: ****** expect dE=-0.275E+02 dE for cont linesearch -0.695E+01
ZBRENT: fatal internal in brackting
      system-shutdown; contact gK immediately
我的INCAR如下：
SYSTEM = Ni2
ENCUT = 280
ISTART = 0
ICHARG = 2
ISMEAR = 1
SIGMA = 0.2
NSW = 200
IBRION = 2
ISPIN = 2
NELM = 2000
POTIM = 0.2
EDIFF = 1E-4
EDIFFG = -0.04
IALGO = 48
LREAL = Auto
GGA = 91
VOSKOWN = 1
LWAVE = .F.
LCHARG = .F.
还希望虫友们给些修改的意见