error in Berry phase calculation
Posted: Wed Oct 24, 2007 11:42 am
Dear admin:
I encountered this error when running the vasp 4.6, I am doing the polarization calculation of the example provided by
http://cms.mpi.univie.ac.at/vasp/vasp/node157.html
Calculation 1
KPOINTS file:
4x4x4
0
Monkhorst
4 4 4
0 0 0
POSCAR file:
NaF
4.5102
0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0
1 1
Direct
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.5000000000000000 0.5000000000000000 0.5000000000000000
INCAR files:
general:
system = cubic NaF
ISTART = 0
ICHARG = 2
The POTCAR is cat from PAW_GGA
Calculation 2
KPOINTS file:
4x4x4
0
Monkhorst
4 4 4
0 0 0
POSCAR file:
NaF
4.5102
0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0
1 1
Direct
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.5000000000000000 0.5000000000000000 0.5000000000000000
INCAR files:
general:
system = cubic NaF
ISTART = 0
ICHARG = 11
LBERRY = .TRUE.
IGPAR = 1
NPPSTR = 6
DIPOL = 0.25 0.25 0.25
The POSCAR as before.
but after the calculation, an error always occurs in the OUTCAR:
an error always occurs in the OUTCAR:
k-mesh defined as follows:
IGPAR = 1
NKPTS = 216 NSTR = 36 NPPSTR= 6
Expectation value term: <R>ev
<R> = ( 0.00000, 0.00000, 0.00000 ) electrons Angst
Error in subroutine BERRY: did not find all determinants
Matrix CMK is not an nxn matrix for
ISTR = 1 j = 0
I have try to set the k-points as
k-points
0
Monkhorst Pack
21 21 21
0 0 0
But the problem still exist, would you give me some advise?
Best wishes.
I encountered this error when running the vasp 4.6, I am doing the polarization calculation of the example provided by
http://cms.mpi.univie.ac.at/vasp/vasp/node157.html
Calculation 1
KPOINTS file:
4x4x4
0
Monkhorst
4 4 4
0 0 0
POSCAR file:
NaF
4.5102
0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0
1 1
Direct
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.5000000000000000 0.5000000000000000 0.5000000000000000
INCAR files:
general:
system = cubic NaF
ISTART = 0
ICHARG = 2
The POTCAR is cat from PAW_GGA
Calculation 2
KPOINTS file:
4x4x4
0
Monkhorst
4 4 4
0 0 0
POSCAR file:
NaF
4.5102
0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0
1 1
Direct
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.5000000000000000 0.5000000000000000 0.5000000000000000
INCAR files:
general:
system = cubic NaF
ISTART = 0
ICHARG = 11
LBERRY = .TRUE.
IGPAR = 1
NPPSTR = 6
DIPOL = 0.25 0.25 0.25
The POSCAR as before.
but after the calculation, an error always occurs in the OUTCAR:
an error always occurs in the OUTCAR:
k-mesh defined as follows:
IGPAR = 1
NKPTS = 216 NSTR = 36 NPPSTR= 6
Expectation value term: <R>ev
<R> = ( 0.00000, 0.00000, 0.00000 ) electrons Angst
Error in subroutine BERRY: did not find all determinants
Matrix CMK is not an nxn matrix for
ISTR = 1 j = 0
I have try to set the k-points as
k-points
0
Monkhorst Pack
21 21 21
0 0 0
But the problem still exist, would you give me some advise?
Best wishes.