[Re:01] moment magnetic zero

Posted on : June 13, 2018 (Wed) 11:19:36

by Administrator

Dear Houssine,

your input file is quite imprecise. It would never run.
Please try the following corrected input for ZnO doped with Co. The result would be definitely magnetic.

Best regards,

KKR Administrator

c------------------------------------------------------------
c brvtyp a c/a b/a alpha beta gamma
hex 6.1227 , 1.60494553 , 1.0 , 90 , 90 , 120 ,
c------------------------------------------------------------
c edelt ewidth reltyp sdftyp magtyp record
0.001 2 sra mjw mag 2nd
c------------------------------------------------------------
c outtyp bzqlty maxitr pmix
update 4 150 0.02
c------------------------------------------------------------
c ntyp
4
c------------------------------------------------------------
c type ncmp rmt field mxl anclr conc
Zn 2 2.2549 0.0 2 30 98
27 2
O 1 1.9567 0.0 2 8 100
Vc_1 1 2.5436 0.0 0 0 100
Vc_2 1 1.3862 0.0 0 0 100
c------------------------------------------------------------
c natm
8
c------------------------------------------------------------
1/3a -1/3b 0c Zn
-1/a 1/3b 1/2c Zn
1/3a -1/3b 0.38260c O
-1/3a 1/3b -0.11740c O
0a 0b -0.28286c Vc_1
0a 0b 0.21714c Vc_1
-1/3a 1/3b 0.17776c Vc_2
1/3a -1/3b -0.32224c Vc_2