[Re:01] LMD energy

Posted on : March 27, 2018 (Tue) 09:03:05

by Administrator

Dear Fati,
two things have been noticed.
1) in your input,
CoMn 4 0 0.0 2 27 48
needs a blank at the 1st column. Otherwise, the line is regarded as a comment line.
2) In source/specx.f find the lines that look like
parameter
& (natmmx=6, ncmpmx=6, msizmx=96, mxlmx=4, nk1x=1250, nk3x=300,
& msex=201, ngmx=15, nrpmx=650, ngpmx=650, npmx=350, msr=400)
Increase the value of nrpmx, e.g. nrpmx=1000. Compile the code by the command "make" and try again.
3) However, the best way is use the latest version of AkaiKKR, cpa2002v010. The new version does not cause any this kind of trouble.

KKR administrators