Unable to write PROCAR (vasp 5.3.5)

Queries about input and output files, running specific calculations, etc.


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tsmidt
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Unable to write PROCAR (vasp 5.3.5)

#1 Post by tsmidt » Sun Aug 03, 2014 5:16 pm

I'm using the non-collinear compilation of vasp 5.3.5 on hopper at NERSC and unable to get PROCAR to print with the INCAR below. I am using 48 processors and have 48 atoms in the unit cell. Any idea what is preventing PROCAR from printing? Thanks!

PREC = high
ISTART = 0
ICHARG = 2
EDIFF = 1E-4
EDIFFG = -5E-3
ENCUT = 450
NSW = 0
IBRION = 1
ISIF = 2
ISMEAR = 0
SIGMA = 0.05
LORBIT = 12
LMAXMIX = 4
LDAU = .TRUE.
LDAUTYPE = 2
LDAUJ = 0 0 0
LDAUL = -1 -1 2
LDAUU = 0 0 1.5
LSORBIT = .TRUE.
LORBMOM = .TRUE.
ISYM = 0
MAGMOM = 120*0 0 0 1 0 0 1 0 0 1 0 0 1 0 0 1 0 0 1 0 0 1 0 0 1
SAXIS = 1 1 0
RWIGS = 1.376 0.820 1.423
Last edited by tsmidt on Sun Aug 03, 2014 5:16 pm, edited 1 time in total.

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Unable to write PROCAR (vasp 5.3.5)

#2 Post by admin » Wed Aug 06, 2014 2:08 pm

PROCAR should be written if LORBIT=12.
please ask your sys admin whether there is any file-size limit set on their machines,
the PROCAR will be a rather big file in your case.
Last edited by admin on Wed Aug 06, 2014 2:08 pm, edited 1 time in total.

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