Problem with PDOS, CeO2
Posted: Mon Jan 29, 2007 8:34 pm
I wonder if Vasp version 4.6.25 can calculate the PDOS of Ce f-state (usually s p d, but I saw a paper showing PDOS for Ce f orbital )
I have spin polarized calculation, and when looking at the DOSCAR file, it output LDOS for Ce with about 30 colums , and I don't know what they are
Would somone help me out with this
Thanks a lot .
Here is my INCAR file and POSCAR file
SYSTEM = Bulk ceria
Startparameter for this Run:
NWRITE = 2; LPETIM=F write-flag & timer
ISTART = 0 job : 0-new 1-cont 2-samecut
ENCUT = 408.0 eV
# Ionic relaxation
NSW = 0
EDIFFG = 0.0001 eV
IBRION = -1 Choose 2 for CG relaxation
RWIGS = 2.50 1.323
LORBIT = 1
NPAR = 1
POTIM = 0.5
ISIF = 0
ISMEAR = 0
SIGMA = 0.2
GGA = 91
ISPIN = 2
LCHARG = .FALSE.
LWAVE = .FALSE.
LREAL= .FALSE.
# Precision, choose Prec = High if stresses needed
PREC = High
POSCAR file :
Ceria
5.45000000000000
0.4978878689566425 0.4978878689566425 0.0000000000000000
0.0000000000000000 0.4978878689566425 0.4978878689566425
0.4978878689566425 0.0000000000000000 0.4978878689566425
1 2
Direct
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.2500000000000000 0.2500000000000000 0.2500000000000000
0.7500000000000000 0.7500000000000000 0.7500000000000000
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
<span class='smallblacktext'>[ Edited ]</span>
I have spin polarized calculation, and when looking at the DOSCAR file, it output LDOS for Ce with about 30 colums , and I don't know what they are
Would somone help me out with this
Thanks a lot .
Here is my INCAR file and POSCAR file
SYSTEM = Bulk ceria
Startparameter for this Run:
NWRITE = 2; LPETIM=F write-flag & timer
ISTART = 0 job : 0-new 1-cont 2-samecut
ENCUT = 408.0 eV
# Ionic relaxation
NSW = 0
EDIFFG = 0.0001 eV
IBRION = -1 Choose 2 for CG relaxation
RWIGS = 2.50 1.323
LORBIT = 1
NPAR = 1
POTIM = 0.5
ISIF = 0
ISMEAR = 0
SIGMA = 0.2
GGA = 91
ISPIN = 2
LCHARG = .FALSE.
LWAVE = .FALSE.
LREAL= .FALSE.
# Precision, choose Prec = High if stresses needed
PREC = High
POSCAR file :
Ceria
5.45000000000000
0.4978878689566425 0.4978878689566425 0.0000000000000000
0.0000000000000000 0.4978878689566425 0.4978878689566425
0.4978878689566425 0.0000000000000000 0.4978878689566425
1 2
Direct
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.2500000000000000 0.2500000000000000 0.2500000000000000
0.7500000000000000 0.7500000000000000 0.7500000000000000
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
<span class='smallblacktext'>[ Edited ]</span>