Re: [Wien] Installation with MPI and GNU compilers

I confess to being rather doubtful that gfortran+... is comparable to ifort+... for Intel cpu, it might be for AMD. While the mkl vector libraries are useful in a few codes such as aim, they are minor for the main lapw[0-2]. On Wed, Apr 4, 2018, 10:55 Pavel Ondračka

Re: [Wien] Installation with MPI and GNU compilers

Rui Costa píše v St 04. 04. 2018 v 14:21 +0100: > I will see what I can do about the Intel compilers. I've had a > question about this, supposedly the intel compilers are the fastest > [https://www.mail- > archive.com/wien@zeus.theochem.tuwien.ac.at/msg13021.html], but how > much faster are they

Re: [Wien] Installation with MPI and GNU compilers

I will see what I can do about the Intel compilers. I've had a question about this, supposedly the intel compilers are the fastest [ https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13021.html], but how much faster are they than the others? I expect this to vary from case to case

Re: [Wien] construction of super cell for AFM calculation

Simply numbering equivalent atoms with the same number does not work. You have to group at least one or two atoms together (with a certain multiplicity, typically you would do this for the magnetic ions). Maybe it is easier for you if you rename the spin-up atoms as Fe and the spin-dn atoms