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
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assari10
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Berry Phase Calculations
Last edited by assari10 on Fri Jul 16, 2010 3:46 am, edited 1 time in total.
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admin
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Berry Phase Calculations
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.
Last edited by admin on Mon Jul 26, 2010 1:53 pm, edited 1 time in total.