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
ISPIN / ISPIND tag
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ISPIN / ISPIND tag
Last edited by edouard on Fri Jul 06, 2007 8:53 am, edited 1 time in total.
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ISPIN / ISPIND tag
ISPIND is not to be read from the INCAR file, so please delete this line.
If the error persists, ther may be a hidden character in the ISPIN line which makes the input line invalid. please check with 'strings INCAR'
If the error persists, ther may be a hidden character in the ISPIN line which makes the input line invalid. please check with 'strings INCAR'
Last edited by admin on Sun Jul 08, 2007 7:40 pm, edited 1 time in total.