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西山一

新虫 (小有名气)

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虫号: 1539584
注册: 2011-12-16
性别: GG
专业: 凝聚态物性 II ：电子结构

[求助] dos计算时被kill掉，为什么，求高手指点

我算一个表面体系掺杂，弛豫和自洽时都没问题，就是在算dos时直接被kill掉，
提示错误：
Static calculation
charge density and potential remain constant during run
spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
no mixing
using additional bands          34
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
WARNING: stress and forces are not correct
  (second derivative of E(xc) not defined)
use of overlap-Matrix (Vanderbilt PP)
Gauss-broadening in eV    SIGMA  = 0.05
从上面输出可以知道错误在stress and forces are not correct，这个问题以前没遇到过，求高手解决！！！急

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