DOS of bulk Pt3Ti

Posted on : June 26, 2018 (Tue) 02:03:20

by Noushin Omidvar

I'm trying to calculate the DOS of Pt3Ti but when I plot the obtained DOS from the output file the result is not comparable with what is in the literature.
I'm not sure if it is because I did not the set the parameters in the input file correctly or there is some other reason. I would be grateful if you can check my input for go and dos calculation :

c--------------------Pt3Ti------------------------------------
go(dos) data/Pt3Ti
c------------------------------------------------------------
c brvtyp a c/a b/a alpha beta gamma
fcc 7.481 , , , , , ,
c------------------------------------------------------------
c edelt ewidth reltyp sdftyp magtyp record
0.001 4.5 nrl gga91 nmag init(2nd)
c------------------------------------------------------------
c outtyp bzqlty maxitr pmix
update 4(13) 200 0.02
c------------------------------------------------------------
c ntyp
2
c------------------------------------------------------------
c type ncmp rmt field mxl anclr conc
Pt 1 1 0.0 3 78 75
Ti 1 1 0.0 2 22 25
c------------------------------------------------------------
c natm
4
c------------------------------------------------------------
c atmicx atmtyp
0 0 0 Ti
0.5a 0.5b 0c Pt
0.5a 0b 0.5c Pt
0a 0.5b 0.5c Pt
c------------------------------------------------------------

Thanks,
Noushin.

[Re:01] DOS of bulk Pt3Ti

Posted on : June 26, 2018 (Tue) 06:50:31

by Administrator

Dear Noushin,

if you are intending to calculate electronic structure of of Pt3Ti of L1_0 structure, you have to specify "sc" instead o "bcc". The structure is not bcc. Also "4.5" for energy width is too big 1.5 should be enough.

Best regards,

KKR Administrator