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yangjun102银虫 (小有名气)
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[求助]
vc-relax优化结构时提示错误，并且出现CRASH文件
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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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