[Pw_forum] Error computing berry phase

swapnil chandratre swapnil.chandratre at gmail.com
Mon May 23 05:27:38 CEST 2011


I receive the following error when I perform the nscf calculation after
completing the  scf calculation...

     from potinit : error #         1
     starting and expected charges differ

     stopping ...

I read in the forum that this may be due to inconsistent charge calculation
from scf as compared to what nscf does, can anyone suggest what steps should
be taken to overcome this ?

Swapnil Chandratre
Graduate Student
Dept. of Mechanical Engineering,
University of Houston,
Houston, TX
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