calculation of LMD energy

Posted on : March 19, 2018 (Mon) 23:08:27

by fati

dear users,

I need your help to calculate the LMD energy of CoMnTiSi
and i need the input for fmg for this alloy.

thank you in advance.

[Re:04] calculation of LMD energy

Posted on : March 22, 2018 (Thu) 01:41:46

by fati

hello Dr.GOMI,
Yes Dr it's my own project , but i am a beginner to use the code AkaiKKR so i hope i can get your help.
this is my input:
# now # can be used as comment lines as well
#--------------------------------------------
go data/CoMnTiSi fcc 10.828129914557,1.0,1.0,90.0,90.0,90.0,
0.001 1.8 sra ev mag 2nd
update 12 100 0.020
4
#--------------------------------------------
# name of type, number of components, rtr,
# field, lmax, atomic number, concentration
#--------------------------------------------
Co 1 0 0.0 2 27 100
Mn 1 0 0.0 2 25 100
Ti 1 0 0.0 2 22 100
Si 1 0 0.0 2 14 100
4
0.00000000 0.00000000 0.00000000 Co
0.50000000 0.50000000 0.50000000 Mn
0.25000000 0.25000000 0.25000000 Ti
0.75000000 0.75000000 0.75000000 Si

[Re:03] calculation of LMD energy

Posted on : March 20, 2018 (Tue) 12:29:08

by Hitoshi GOMI

Hello fati,

I cannot judge because I do not know your input, but it seems incorrect...
Anyway, have a try. It is your own project.

Hitoshi GOMI

[Re:02] calculation of LMD energy

Posted on : March 20, 2018 (Tue) 04:11:35

by fati

hello Dr.Gomi
can you tell me please if that input for fmg is correct or not:

../data/CoMnTiSi 1 2 3 4
../data/CoMnTiSi_lmd 1 -1 2 3 -1 4

[Re:01] calculation of LMD energy

Posted on : March 20, 2018 (Tue) 01:13:46

by Hitoshi GOMI

Hello fati,

Please refer the following threads.

http://kkr.issp.u-tokyo.ac.jp/bbs/thread.php?id=115
http://kkr.issp.u-tokyo.ac.jp/bbs/thread.php?id=215

Hitoshi