Dear friends
I want to caculate the patial density of states of the KI crystal by USPP,but I could not finish it. The pseudo potential is USPP-GGA-91.
INCAR
SYSTEM = K I
ISTART=1
ICHARG=11
ENCUT=200
PREC=Accurate
ISMEAR=-5
SIGMA=0.1
#ISPIN=2
ISIF=2
EDIFF=1E-06
EDIFFG=-0.01
IBRION=-1
NSW=0
LORBIT=1
#MAGMOM=1.0
LWAVE=.F
#LCHARG=.F
GGA=91
VOSKOWN=1
NPAR=1
RWIGS=1.65 1.54
POSCAR
K I
1.00000000000000
4.0929999999999999 0.0000000000000000 0.0000000000000000
0.0000000000000000 4.0929999999999999 0.0000000000000000
0.0000000000000000 0.0000000000000000 4.0929999999999999
1 1
Direct
0.5000000000000000 0.5000000000000000 0.5000000000000000
0.0000000000000000 0.0000000000000000 0.0000000000000000
Could you help me?
<span class='smallblacktext'>[ Edited ]</span>
How to calculate the PDOS by USPP
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yiranwang
How to calculate the PDOS by USPP
Last edited by yiranwang on Fri Aug 26, 2011 5:49 am, edited 1 time in total.
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support_vasp
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- Joined: Mon Nov 18, 2019 11:00 am
Re: How to calculate the PDOS by USPP
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