How to calculate AFM state (not DLM states)

Posted on : December 28, 2020 (Mon) 10:09:19

by kristofer

Dear AkaiKKR Administrator,
I have difficulties to calculate an AFM state, i calculated the energy of the antiferromagnetic state and found that the result is similar with LMD energy.

my inputsample_dlm
../fileFM 1 2 3 4
../fileDLM 1 2 -2 3 4
my inputsample_AFM
../fileFM 1 2 3 4
../fileAFM 1 -1 2 -2 3 -3 4 -4

the composite in file.inp

#---------------------------------- 0 ----------------------------------
# now # can be used as comment lines as well
#--------------------------------------------
go data/fileFM fcc 8.534002564422,1.0,1.0,90.0,90.0,90.0,
0.001 1.9 sra pbe mag 2nd
update 5 500 0.010
3
#--------------------------------------------
# name of type, number of components, rtr,
# field, lmax, atomic number, concentration
#--------------------------------------------
Ti 2 0 0.0 2 22 90
23 10
O 1 0 0.0 2 8 100
Vc 1 0 0.0 2 0 100
4
0.00000000 0.00000000 0.00000000 Ti
0.25000000 0.25000000 0.25000000 O
0.75000000 0.75000000 0.75000000 O
0.50000000 0.50000000 0.50000000 Vc



A. Kristofer