VASP正常运行时的错误.doc

vasp运行中常见错误的解决
(2010-02-03 02:15)
标签: - 分类: Vasp
有时,VASP在电子自洽计算的中间步骤中会出现如下的错误
  WARNING: DENTET: can't reach specified precision
  Number of Electrons is NELECT =    
RMM:   7    -+03    +03   -+02  6562   +01BRMI
X: very serious problems
 the old and the new charge density differ
 old charge density:   new  
    +01
RMM:   8    -+03    +03   -+02  4963   +01BRMI
X: very serious problems
 the old and the new charge density differ
 old charge density:   new  
    +01
出现此警告(DENTET)的原因是因为无法通过tetrahedron方法得到足够精确的费米能级。也就是将态密度积分到费米面的电子数和体系的价电子数目不一致。可以尝试采用以下方法得以解决此问题:
 
a)选择另一种布里渊区内的积分方法(改变ISMEAR) 
 
VASP计算中Sub-Space-Matrix is not hermitian in DAV的错误
我在计算界面体系时候,其他计算条件不变,仅改变了一些k格点数,就一直提示如下的错误:
  
  DAV: 13 -+03 +02 -+01 48832 +01BRMIX: very serious problems
   the old and the new charge density differ
   old charge density: new
   +01
  DAV: 14 -+03 -+03 -+01 50857 +01BRMIX: very serious problems
   the old and the new charge density differ
   old charge density: new
   +01
   WARNING: Sub-Space-Matrix is not hermitian in DAV 9
  
   WARNING: Sub-Space-Matrix is not hermiti
an in DAV 17
  
   WARNING: Sub-Space-Matrix is not hermitian in DAV 6
  
   WARNING: Sub-Space-Matrix is not hermitian in DAV 9
  
  
  解决办法只需调整 AMIX, BMIX的值,把他们设置小一些。
 
 
 
Message of " Sub-Space-Matrix is not hermitian "
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Author
Post
TING QIN
Tue May 23 2006, 02:59PM
Registered Member #523
Joined Tue Jan 10 2006, 12:13PM
posts 4
Hi, I do calculations for transition metals with respect to primitive monoclinic structure containing 16 atoms. VASP runs in the clu