Good morning,
I am doing SOC calculations on some perovskites structure. I optimized the structure and got a reasonable geometry. On top of it I want to do a bandstructure calculation. From the INCAR below I get a PROCAR file empty. Can anyone kindly tell me where I am wrong? (Actually, I am very new with SOC and for this reason I tried to use the default for most of the SOC parameters). Thanks!
Giac
INCAR:
--------
SYSTEM = SrTaO2N
# xc
GGA = PE
ISTART = 1
#electronic relaxation
LREAL = Auto
PREC= High
ISMEAR = 0
SIGMA = 0.05
NELMIN = 4
NELM = 200
ISPIN=2
IBRION = 1
#accuracy of the calculation
EDIFF = 1.E-6 ! 1.E-8
ENCUT=500.
#ionic steps
NSW = 0
LSORBIT=.TRUE.
AMIX = 0.2
BMIX = 0.00001
AMIX_MAG = 0.8
BMIX_MAG = 0.00001
LORBIT = 12
NPAR = 2
ISYM=0
ICHARG=11
----------------
PROCAR:
----------------
PROCAR lm decomposed + phase
~
spin orbit NSCF calculation
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spin orbit NSCF calculation
Last edited by giacomo giorgi on Tue Aug 27, 2013 2:07 pm, edited 1 time in total.
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spin orbit NSCF calculation
please check: for the moment, the number of cores you use must not be larger than the number of atoms in the cell. We'll fix this (probably included in the next sub-release of vasp.5.3)
[ Edited Tue Sep 03 2013, 01:15PM ]
[ Edited Tue Sep 03 2013, 01:15PM ]
Last edited by admin on Tue Sep 03, 2013 1:14 pm, edited 1 time in total.
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spin orbit NSCF calculation
Dear Admin,
thanks. But regretfully neither one core (12 atoms) solved the problem. Is there another way (maybe from OUTCAR) to know the orbital population of these SOC calculations?
Thanks a lot,
Giacomo
thanks. But regretfully neither one core (12 atoms) solved the problem. Is there another way (maybe from OUTCAR) to know the orbital population of these SOC calculations?
Thanks a lot,
Giacomo
Last edited by giacomo giorgi on Fri Sep 06, 2013 12:32 pm, edited 1 time in total.