About spin-orbintal !!!

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


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wcwang_uta
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About spin-orbintal !!!

#1 Post by wcwang_uta » Mon Mar 12, 2007 11:22 pm

Hi everybody!
I am calculating the band structure to see how the spin-orbital coupling affect
the energies of the bands. First I did a self consistent calculation by setting the INCAR file as following:
PREC = accurate medium, high low
ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 11 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation?
ISMEAR = 0; SIGMA = 0.2
NELM = 90; NELMIN= 4; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-03 stopping-criterion for ELM
EDIFFG = 0.1E-02 stopping-criterion for IOM
SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
LREAL = .REAL.
Then I did a non-self consistent calculation by setting ( LSORBIT=.TRUE. , ISTART=1 and ICHARG=11 , SAXIS= 0 0 1, LORBMOM = .TRUE.,LORBIT = 11,MAGMOM = 6*0 6*0 6*1) and for the other INCAR parameters I used the default values.
But I got the following error information:
#####################################################
ERROR: non collinear calculations require that VASP is compiled
without the flag -DNGXhalf and -DNGZhalf
#####################################################
Anybody could help me?
Last edited by wcwang_uta on Mon Mar 12, 2007 11:22 pm, edited 1 time in total.

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About spin-orbintal !!!

#2 Post by admin » Wed Mar 14, 2007 3:18 pm

please re-compile VASP without these precompiler-options (-DNGZhalf, or -DNGXhalf)
Last edited by admin on Wed Mar 14, 2007 3:18 pm, edited 1 time in total.

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