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