No, that is the total number of valence electrons (see User Guide).
For results you should first look at case.scf (though volume and total
electron number is hardly a result of Wien2k ...). For example use the
grep command in a terminal set in your case directory:
grep VOLUME *.scf
:VOL :
Yes, you can run mpi on your single PC. If I remember correctly, lapw1
(and maybe also lapw2) is usually slower than lapw0 , so you will want
to run them in parallel.
However, several PC on a GB-network might run calculations faster than
your single PC as was mentioned before [
Thank you for your reply.
I tried the conversions between struct and cif files, but the structures
remains the same. 336 atomes!
I don't have MPI installed because I never had to use it, will it allow for
example to run lapw0 on multiple cores in my single PC ?
Faithfully,
On Thu, Nov 2,
3 matches
Mail list logo
