Error in Berry phase calculation
Posted: Sat Nov 24, 2007 2:16 am
I try to calculate the Berry phase and I alway get this error in OUTCAR
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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 ?
---------------------------------------------------------------------------------------------
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 ?