[Re:02] Magnetic moment quenched in DOS calculation

Posted on : April 10, 2018 (Tue) 04:23:51

by Hitoshi GOMI

Hello Taewon Jin,

Yes, even though it is printed, the summary part of the DOS calculation cannot be used. Please use the summary of the go calculation.

Have you really plot the DOS?
I plotted the DOS with the following input, and the result indicates the ferromagnetism.

Hitoshi GOMI

c------------------------------------------------------------
go data/bccCoPt
c------------------------------------------------------------
c brvtyp a c/a b/a alpha beta gamma
bcc 5.90478 , , , , , ,
c------------------------------------------------------------
c edelt ewidth reltyp sdftyp magtyp record
0.001 1.0 sra gga91 mag 2nd
c------------------------------------------------------------
c outtyp bzqlty maxitr pmix
update 4 200 0.023
c------------------------------------------------------------
c ntyp
1
c------------------------------------------------------------
c type ncmp rmt field mxl anclr conc
CoPt 2 1 0.0 2
27 50
78 50
c------------------------------------------------------------
c natm
1
c------------------------------------------------------------
c atmicx(in the unit of a) atmtyp
0 0 0 CoPt
c------------------------------------------------------------

c------------------------------------------------------------
dos data/bccCoPt
c------------------------------------------------------------
c brvtyp a c/a b/a alpha beta gamma
bcc 5.90478 , , , , , ,
c------------------------------------------------------------
c edelt ewidth reltyp sdftyp magtyp record
0.001 1.0 sra gga91 mag 2nd
c------------------------------------------------------------
c outtyp bzqlty maxitr pmix
update 8 200 0.023
c------------------------------------------------------------
c ntyp
1
c------------------------------------------------------------
c type ncmp rmt field mxl anclr conc
CoPt 2 1 0.0 2
27 50
78 50
c------------------------------------------------------------
c natm
1
c------------------------------------------------------------
c atmicx(in the unit of a) atmtyp
0 0 0 CoPt
c------------------------------------------------------------