Hello everyone: Recently, I simulated the UO2 material by using VASP, however, I can not get the correct properties of UO2 by the following parameters. Could anyone give me some instructions?
Thanks
This is my INCAR file for charge calculation:
SYSTEM=uo2
ENCUT=400
ISTART=0;ICHARG=2
ISMEAR=0;SIGMA=0.5
POTIM=0.7
IBRION=1
ALGO=FAST
ISIF=2
PREC=Accurate
LDAU=TRUE
LDAUL=-1 3
LDAUU=0.00 4.20
LDAUJ=0.00 0.20
GGA=PE
VOSKOWN=1
LWAVE=TRUE
NPAR=1
LREAL=FALSE
LMAXMIX=6
AMIN=8E-1
BMIN=1E-7
NELMDL=-12
LDIAG=T
NBANDS=60
NELM=60
And this is my INCAR file for DOS calculation:
SYSTEM=uo2
ENCUT=400
ISTART=1;ICHARG=11
ISMEAR=-5
IBRION=-1
ISPIN=2
ALGO=FAST
PREC=Accurate
LDAU=TRUE
LDAUL=-1 3
LDAUU=0.00 4.20
LDAUJ=0.00 0.20
GGA=PE
VOSKOWN=1
LWAVE=TRUE
NPAR=1
LREAL=FALSE
LMAXMIX=6
AMIN=8E-1
BMIN=1E-7
NELMDL=-12
LDIAG=T
NBANDS=60
NEDOS=1001
NELM=60
RWIGS=0.820 1.588
KPIONTS file:
Auto
0
M
11 11 11
But when I use origin software to make a DOS picture,I only get a metallic state result.How to get a correct semiconductor state result?
<span class='smallblacktext'>[ Edited ]</span>
Why is the DOS of uranium dioxide I calculated in metallic state?
Moderators: Global Moderator, Moderator
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lanjh
Why is the DOS of uranium dioxide I calculated in metallic state?
Last edited by lanjh on Mon Apr 09, 2012 3:24 am, edited 1 time in total.
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zhigangmei
Why is the DOS of uranium dioxide I calculated in metallic state?
Based on your POSCAR, set magnetic moments of each element in INCAR to specify a AFM structure for UO2.
Zhi-Gang
Zhi-Gang
Last edited by zhigangmei on Mon Apr 23, 2012 10:50 pm, edited 1 time in total.
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VASPBINBIN
Why is the DOS of uranium dioxide I calculated in metallic state?
[quote author=uo2
ENCUT=400
ISTART=0;ICHARG=2
ISMEAR=0;SIGMA=0.5
POTIM=0.7
IBRION=1
ALGO=FAST
ISIF=2
PREC=Accurate
LDAU=TRUE
LDAUL=-1 3
LDAUU=0.00 4.20
LDAUJ=0.00 0.20
GGA=PE
VOSKOWN=1
LWAVE=TRUE
NPAR=1
LREAL=FALSE
LMAXMIX=6
AMIN=8E-1
BMIN=1E-7
NELMDL=-12
LDIAG=T
NBANDS=60
NELM=60
And this is my INCAR file for DOS calculation:
SYSTEM=uo2
ENCUT=400
ISTART=1;ICHARG=11
ISMEAR=-5
IBRION=-1
ISPIN=2
ALGO=FAST
PREC=Accurate
LDAU=TRUE
LDAUL=-1 3
LDAUU=0.00 4.20
LDAUJ=0.00 0.20
GGA=PE
VOSKOWN=1
LWAVE=TRUE
NPAR=1
LREAL=FALSE
LMAXMIX=6
AMIN=8E-1
BMIN=1E-7
NELMDL=-12
LDIAG=T
NBANDS=60
NEDOS=1001
NELM=60
RWIGS=0.820 1.588
KPIONTS file:
Auto
0
M
11 11 11
But when I use origin software to make a DOS picture,I only get a metallic state result.How to get a correct semiconductor state result?
[/quote]
ENCUT=400
ISTART=0;ICHARG=2
ISMEAR=0;SIGMA=0.5
POTIM=0.7
IBRION=1
ALGO=FAST
ISIF=2
PREC=Accurate
LDAU=TRUE
LDAUL=-1 3
LDAUU=0.00 4.20
LDAUJ=0.00 0.20
GGA=PE
VOSKOWN=1
LWAVE=TRUE
NPAR=1
LREAL=FALSE
LMAXMIX=6
AMIN=8E-1
BMIN=1E-7
NELMDL=-12
LDIAG=T
NBANDS=60
NELM=60
And this is my INCAR file for DOS calculation:
SYSTEM=uo2
ENCUT=400
ISTART=1;ICHARG=11
ISMEAR=-5
IBRION=-1
ISPIN=2
ALGO=FAST
PREC=Accurate
LDAU=TRUE
LDAUL=-1 3
LDAUU=0.00 4.20
LDAUJ=0.00 0.20
GGA=PE
VOSKOWN=1
LWAVE=TRUE
NPAR=1
LREAL=FALSE
LMAXMIX=6
AMIN=8E-1
BMIN=1E-7
NELMDL=-12
LDIAG=T
NBANDS=60
NEDOS=1001
NELM=60
RWIGS=0.820 1.588
KPIONTS file:
Auto
0
M
11 11 11
But when I use origin software to make a DOS picture,I only get a metallic state result.How to get a correct semiconductor state result?
[/quote]
Last edited by VASPBINBIN on Tue Jul 17, 2012 11:03 pm, edited 1 time in total.
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rex881026
Why is the DOS of uranium dioxide I calculated in metallic state?
should we add the tag LSORBIT for spin-orbit interactions?
Last edited by rex881026 on Wed Jul 18, 2012 10:16 am, edited 1 time in total.