[Re:01] About local magnetic moment disorderd

Posted on : September 23, 2016 (Fri) 16:33:07

by Hitoshi GOMI

Hello Loc,

> I am still unclear what is the meanging 1 2 3 4 data in the input file.

1 2 3 4 are order of components appear in the input file.
In case of diamond, 1 is carbon and 2 is vacancy.
In case of boron-doped diamond, 1 is carbon, 2 is boron and 3 is vacancy.
This component numbering is also appeared in partial dos of dos output.



> Is the program will read as the order list in the potential file? Is the 26 atomic atoms not any meaning in this case?

The atomic number gives number of electrons.
If you use fmg program with following input after go calculation of Diamond, you will get a potential file with 3 components (carbon, carbon and vacancy).

../data/Diamond 1 2
../data/B-doped 1 1 2

Then, you can use that potential file for initial potential for Bron-doped diamond. During the self-consistent iteration, the potential will be changed to match the charge neutrality.


Hitoshi



c------------------------------------------------------------
go data/Diamond
c------------------------------------------------------------
c brvtyp a c/a b/a alpha beta gamma
fcc 6.74 , , , , , ,
c------------------------------------------------------------
c edelt ewidth reltyp sdftyp magtyp record
0.001 2.0 sra vwnasa nmag 2nd
c------------------------------------------------------------
c outtyp bzqlty maxitr pmix
update 8 200 0.02
c------------------------------------------------------------
c ntyp
2
c------------------------------------------------------------
c type ncmp rmt field mxl anclr conc
C 1 1 0.0 2 6 100
Vc 1 1 0.0 2 0 100
c------------------------------------------------------------
c natm
4
c------------------------------------------------------------
c atmicx atmtyp
0.00000 0.00000 0.00000 C
0.25000 0.25000 0.25000 C
0.75000 0.75000 0.75000 Vc
0.50000 0.50000 0.50000 Vc
c------------------------------------------------------------



c------------------------------------------------------------
go data/B-doped
c------------------------------------------------------------
c brvtyp a c/a b/a alpha beta gamma
fcc 6.74 , , , , , ,
c------------------------------------------------------------
c edelt ewidth reltyp sdftyp magtyp record
0.001 2.0 sra vwnasa nmag 2nd
c------------------------------------------------------------
c outtyp bzqlty maxitr pmix
update 8 200 0.02
c------------------------------------------------------------
c ntyp
2
c------------------------------------------------------------
c type ncmp rmt field mxl anclr conc
C 2 1 0.0 2 6 95
5 5
Vc 1 1 0.0 2 0 100
c------------------------------------------------------------
c natm
4
c------------------------------------------------------------
c atmicx atmtyp
0.00000 0.00000 0.00000 C
0.25000 0.25000 0.25000 C
0.75000 0.75000 0.75000 Vc
0.50000 0.50000 0.50000 Vc
c------------------------------------------------------------