[Re:01] problem in moemnt magnetic

Posted on : May 29, 2018 (Tue) 13:46:08

by Administrator

Dear Dr. houssine,

Try the following input

c----------------------GaN----------------------------------
go data/gan
c------------------------------------------------------------
c brvtyp a c/a b/a alpha beta gamma
hex 6.026714123 , 1.62576821773 , , , , ,
c------------------------------------------------------------
c edelt ewidth reltyp sdftyp magtyp record
0.001 1.6 sra gga91 mag 2nd
c------------------------------------------------------------
c outtyp bzqlty maxitr pmix
update 4 150 0.002
c------------------------------------------------------------
c ntyp
4
c------------------------------------------------------------
c type ncmp rmt field mxl anclr conc
Ga 2 1 0.0 2 31 98
27 2
N 1 1 0.0 2 7 100
Vc_1 1 1 0.0 0 0 100
Vc_2 1 1 0.0 0 0 100
c------------------------------------------------------------
c natm
8
c------------------------------------------------------------

1/3a 2/3b 0c Ga
2/3a 1/3b 1/2c Ga
1/3a 2/3b 0.3748c N
2/3a 1/3b -0.1252c N
0a 0b -0.28286c Vc_1
0a 0b 0.21714c Vc_1
1/3a 2/3b -0.326089c Vc_2
2/3a 1/3b 0.173911c Vc_2

You will get a convergence after repeating the procedures several times.
The result is of course magnetic.

KKR administrators