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Berry Phase Calculations

Posted: Fri Jul 16, 2010 3:46 am
by assari10
Dear sir

There is an error messege as shown below when I calculate berry phase approximation inplemented in vasp.

Althought the system is the insulator (Eg=1.6eV), there is the error messege like this.

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Error in subroutine BERRY: did not find all determinants

Matrix CMK is not an nxn matrix for
ISTR = 2 j = 0

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What is the problem?

Berry Phase Calculations

Posted: Mon Jul 26, 2010 1:53 pm
by admin
the problem is that the system does not gave a gap (in that run). please check the electron ic convergence and the occupancies of the KS-states in the run which failed.