[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