About local magnetic moment disorderd

Posted on : September 22, 2016 (Thu) 15:23:29

by DUONG, DINH LOC

Hi Hitoshi,

I saw your post long time ago about the example of lmd state of Fe.

./specx <in/fe >out/fe
cd util
gfortran -o fmg fmg.f
cp inputsample fe.fmg
./fmg fe.fmg
cd ../
./specx <in/fe_lmd >out/fe_lmd
When I read the hand-on ppt file, what I understand is it generate a new potential file with spin (up down up down) from the original file fe (up down).

I have read the input file for fmg and the comment in fmg.f. I am still unclear what is the meanging 1 2 3 4 data in the input file.

The first question is how the data in potential arrange. If I have a calculation with 2 atoms, is the data in potential file is list as (atom1_up atom1_down atom2_up atom2_down)? The meaning of 1 2 3 4 is related the number of atom in the potential file?

Another question is the input for fe_lmd of specx:
Fe 2 1 0.0 2
26 50
26 50
Is the program will read as the order list in the potential file? Is the 26 atomic atoms not any meaning in this case?

Thank you for all in advance.

With best wishes,
Loc

[Re:04] About local magnetic moment disorderd

Posted on : March 30, 2017 (Thu) 11:25:36

by Hitoshi GOMI

Dear all,

I found a typo in the calculation procedure written by Loc.
"./fmg fe.fmg" should be "./fmg < fe.fmg"; "<" is needed, so that the correct procedure is as follows,

./specx <in/fe >out/fe
cd util
gfortran -o fmg fmg.f
cp inputsample fe.fmg
./fmg < fe.fmg
cd ../
./specx <in/fe_lmd >out/fe_lmd

Note that fe calculation should be "go" calculation mode.
If calculation mode is set to "spc" or something, please edit the input.

Hitoshi

[Re:03] About local magnetic moment disorderd

Posted on : September 23, 2016 (Fri) 18:20:43

by Hitoshi GOMI

Hello Loc,

> Is it possible to get the potential of the component in two potential files?

Cannot, unfortunately.

Hitoshi

[Re:02] About local magnetic moment disorderd

Posted on : September 23, 2016 (Fri) 17:12:09

by DUONG, DINH LOC

HI Hitoshi,

Thank you so much for your kind explanation. I understand now.

Is it possible to get the potential of the component in two potential files?

With best wishes,
Loc

[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------------------------------------------------------------