LMD energy

Posted on : March 27, 2018 (Tue) 06:40:53

by fati

Dear Administrator,

I got an error when i want to calculate the LMD energy.
the error:
***err in gengpt...nrpt too large

my fmg input file:
../data/CoMnTiSi 1 2 3 4
../data/CoMnTiSi_lmd 1 -1 1 -1 2 -2 2 -2 3 -3 4 -4

my input:
#---------------------------------- 0 ----------------------------------
# now # can be used as comment lines as well
#--------------------------------------------
go data/CoMnTiSi_lmd fcc 10.828129914557,1.0,1.0,90.0,90.0,90.0,
0.002 1.8 sra vwn mag 2nd
update 5 100 0.020
4
#--------------------------------------------
# name of type, number of components, rtr,
# field, lmax, atomic number, concentration
#--------------------------------------------
CoMn 4 0 0.0 2 27 48
27 48
25 2
25 2
MnCo 4 0 0.0 2 25 48
25 48
27 2
27 2
Ti 2 0 0.0 2 22 50
22 50
Si 2 0 0.0 2 14 50
14 50
4
0 0 0 CoMn
1/2 1/2 1/2 MnCo
1/4 1/4 1/4 Ti
3/4 3/4 3/4 Si

Thank you in advance.