Error in Berry phase calculation

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chorawut
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Error in Berry phase calculation

#1 Post by chorawut » Sat Nov 24, 2007 2:16 am

I try to calculate the Berry phase and I alway get this error in OUTCAR
---------------------------------------------------------------------------------------------
Berry-Phase calculation of electronic polarization

IGPAR = 3 NPPSTR = 3


k-mesh defined as follows:

IGPAR = 3
NKPTS = 3 NSTR = 1 NPPSTR= 3

Expectation value term: <R>ev electrons Ang
Pev = -0.01067 -0.01127 0.00956

Error in subroutine BERRY: did not find all determinants

Matrix CMK is not an nxn matrix for
ISTR = 1 j = 0
----------------------------------------------------------------------------------
I use INCAR;
LBERRY = .TRUE.
IGPAR = 1
NPPSTR = 3
DIPOL = 0.50 0.50 0.50

and KPOINTS
Automatic mesh
0
Monkhrost
1 1 1
0 0 0

How can I fix this problem ?
Last edited by chorawut on Sat Nov 24, 2007 2:16 am, edited 1 time in total.

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Error in Berry phase calculation

#2 Post by admin » Mon Nov 26, 2007 10:44 am

please check if your system really is insulating
Last edited by admin on Mon Nov 26, 2007 10:44 am, edited 1 time in total.

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