[Re:07] plotting DOS

Posted on : September 10, 2015 (Thu) 19:55:28

by Jeremy

Hi Hitoshi

I also got a problem in 'dos' calulation.

ZnTIP2 is indirect gap compound, with about 1.1 eV, as seen in VASP dos calculation results. But in KKR calculation, it shows ZnTIP2 is conductor，there is no gap at Fermi level. Maybe I make some mistakes in the calculation, I check my input file several times, but nothing.

Could you help me?

*************************************************************
ZnTiP2
SG:122
a=b=10.4636, c/a=2
Zn(0,0,0)
Ti (0.5,0.5,0)
P (0.25,0.25,0.125)
*************************************************************
INPUT:
c------------------------------------------------------------
go data/ZnTiP2
c------------------------------------------------------------
c brvtyp a c/a b/a alpha beta gamm
bct 10.4636 2 1 90 90 90
c------------------------------------------------------------
c edelt ewidth reltyp sdftyp magtyp record
0.001 1.0 nrl mjw nmag init
c------------------------------------------------------------
c outtyp bzqlty maxitr pmix
update 8 200 0.02
c------------------------------------------------------------
c ntyp
3
c------------------------------------------------------------
c type ncmp rmt field mxl anclr conc
Zn 1 1 0 2 30 100
Ti 1 1 0 3 81 100
P 1 1 0 2 15 100
c------------------------------------------------------------
c natm
3
c------------------------------------------------------------
c atmicx atmtyp
0.00 0.00 0.00 Zn
0.50 0.50 0.00 Ti
0.25 0.25 0.125 P
c------------------------------------------------------------

c------------------------------------------------------------
dos data/ZnTiP2
c------------------------------------------------------------
c brvtyp a c/a b/a alpha beta gamm
bct 10.4636 2 1 90 90 90
c------------------------------------------------------------
c edelt ewidth reltyp sdftyp magtyp record
0.001 1.0 nrl mjw nmag 2nd
c------------------------------------------------------------
c outtyp bzqlty maxitr pmix
update 8 1 0.02
c------------------------------------------------------------
c ntyp
3
c------------------------------------------------------------
c type ncmp rmt field mxl anclr conc
Zn 1 1 0 2 30 100
Ti 1 1 0 3 81 100
P 1 1 0 2 15 100
c------------------------------------------------------------
c natm
3
c------------------------------------------------------------
c atmicx atmtyp
0.00 0.00 0.00 Zn
0.50 0.50 0.00 Ti
0.25 0.25 0.125 P
c------------------------------------------------------------