Various issues with Berry phase calculations
Posted: Wed Oct 22, 2008 9:22 pm
Hi,
I am currently attempting to do these calculations for a lone HF molecule in a 12x12x12 box. As per the instructions in the online manual, I do this in 2 steps:
First step is simply obtaining the CHGCAR, which I do using the following INCAR:
SYSTEM = HF
NWRITE = 3
ISPIN = 1
ENCUT = 300
PREC = HIGH
ALGO = NORMAL
ISMEAR = 0
SIGMA = 0.10
and the following KPOINTS:
Comment
0
M
5 5 5
0 0 0
I then proceed to copy the resulting CHGCAR to the Berry directory, along with the IBZKPT, and with the following INCAR:
SYSTEM = Berry's phase
NWRITE = 3
ISPIN = 1
ENCUT = 300
PREC = HIGH
ISMEAR = 0
SIGMA = 0.10
LBERRY = .TRUE.
IGPAR = 1
NPPSTR = 4
DIPOL = 0.500 0.500 0.500
This run crashes as soon as VASP starts calculating the <R>bp portion, with the following complaint printed out in the last few lines of the OUTCAR file:
Berry-Phase calculation of electronic polarization
IGPAR = 1 NPPSTR = 4
Error in subroutine BERRY: problem with k-mesh
NKPTS = 18 NSTR = 4 NPPSTR = 4
I am currently running on Mandrake Linux. The code has been compiled using the makefile for P4 systems, compiled using ifort 10.1
I am willing to post the makefile, should it be needed.
Thanks for any and all help.
I am currently attempting to do these calculations for a lone HF molecule in a 12x12x12 box. As per the instructions in the online manual, I do this in 2 steps:
First step is simply obtaining the CHGCAR, which I do using the following INCAR:
SYSTEM = HF
NWRITE = 3
ISPIN = 1
ENCUT = 300
PREC = HIGH
ALGO = NORMAL
ISMEAR = 0
SIGMA = 0.10
and the following KPOINTS:
Comment
0
M
5 5 5
0 0 0
I then proceed to copy the resulting CHGCAR to the Berry directory, along with the IBZKPT, and with the following INCAR:
SYSTEM = Berry's phase
NWRITE = 3
ISPIN = 1
ENCUT = 300
PREC = HIGH
ISMEAR = 0
SIGMA = 0.10
LBERRY = .TRUE.
IGPAR = 1
NPPSTR = 4
DIPOL = 0.500 0.500 0.500
This run crashes as soon as VASP starts calculating the <R>bp portion, with the following complaint printed out in the last few lines of the OUTCAR file:
Berry-Phase calculation of electronic polarization
IGPAR = 1 NPPSTR = 4
Error in subroutine BERRY: problem with k-mesh
NKPTS = 18 NSTR = 4 NPPSTR = 4
I am currently running on Mandrake Linux. The code has been compiled using the makefile for P4 systems, compiled using ifort 10.1
I am willing to post the makefile, should it be needed.
Thanks for any and all help.