ISPIN / ISPIND tag
Posted: Fri Jul 06, 2007 8:53 am
Running VASP 4.6 with opteron / intel woodcrest 64 bits proc. (IBM / HP), I get the following message:
Error reading item 'ISPIN' from file INCAR.
Error code was IERR=5 ... . Found N= 0 data
So I can not perform spin polarized calculations althought I know it has already run correctly with the following INCAR file on an other calculator
Here is the INCAR file:
Electronic Relaxation
ALGO = Fast
LDIAG = T
LREAL = A
ENINI = 250
ENCUT = 450
NELMIN = 8
ISPIND = 2
ISPIN = 2
MAGMOM = 121*1 2 1 1
DOS related values:
ISMEAR = 0
SIGMA = 0.1
Ionic Relaxation
IBRION = 2
NSW = 201
ISIF = 2
POTIM = 0.5
If you have any idea to solve this problem .....
Thanks very much
Edouard
Error reading item 'ISPIN' from file INCAR.
Error code was IERR=5 ... . Found N= 0 data
So I can not perform spin polarized calculations althought I know it has already run correctly with the following INCAR file on an other calculator
Here is the INCAR file:
Electronic Relaxation
ALGO = Fast
LDIAG = T
LREAL = A
ENINI = 250
ENCUT = 450
NELMIN = 8
ISPIND = 2
ISPIN = 2
MAGMOM = 121*1 2 1 1
DOS related values:
ISMEAR = 0
SIGMA = 0.1
Ionic Relaxation
IBRION = 2
NSW = 201
ISIF = 2
POTIM = 0.5
If you have any idea to solve this problem .....
Thanks very much
Edouard