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yangjun102

银虫 (小有名气)

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专业: 凝聚态物性I:结构、力学和

[求助] vc-relax优化结构时提示错误，并且出现CRASH文件

输入脚本反复检查应该没有问题，程序也能跑的起来，但过段时间就出现错误，其中CRASH文件中提示错误如下：

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
   task #       0
   from bfgs : error #       1
   dE0s is positive which should never happen
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

输出文件出现错误如下：

Computing stress (Cartesian axis) and pressure

      total stress  (Ry/bohr**3)                (kbar)    P=  347.38
0.00378681  -0.00000046 0.00174505       557.06    -0.07 256.71
  -0.00000046 0.00100209 0.00000102       -0.07 147.41    0.15
0.00174505 0.00000102 0.00229552       256.71    0.15 337.68

   number of scf cycles = 2
   number of bfgs steps = 1

   enthalpy old          = -812.9357163330 Ry
   enthalpy new          = -805.3465687338 Ry

   CASE: enthalpy_new > enthalpy_old

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
   Error in routine bfgs (1):
   dE0s is positive which should never happen
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

   stopping ...

请教各位高手，是什么原因造成的？？？不甚感激。

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