Re: [Wien] File for vacuum size

2018-05-03 Thread Gavin Abo
I believe it is the nonequivalent (0,0,0) atomic position that is creating the equivalent position at (0,0,1). You might also think about the (0,0,0) being (0,0,-0), such that +1 can be added to the -0 [ https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12202.html ]. In additi

Re: [Wien] Installation with MPI and GNU compilers

2018-05-03 Thread Pavel Ondračka
Laurence Marks píše v St 02. 05. 2018 v 21:17 +: > When you say "as fast" do you mean for single core machines or > multicore with threads and/or mpi? Almost everything slow in Wien2k > is lapack/scalapack/elpa. For most parts of the code with 30-200 atom > problems ifort is good but not as cri

Re: [Wien] Structural optimization, volume optimization

2018-05-03 Thread Fecher, Gerhard
Dear Lyudmila, then my trivial answer would be: The wrong structure was used if you find any other that has a lower energy. My fear, this is very often the case. Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that yo

Re: [Wien] Structural optimization, volume optimization

2018-05-03 Thread Lyudmila Dobysheva
02.05.2018 11:20, Fecher, Gerhard wrote: To optimize the structure you need - optimization of the lattice parameters (a,b,c, alpha, beta, gamma, or a set out of them depending on the space group) - optimization of the atomic positions (if the sites have free parameters) I'd like to add here th

Re: [Wien] Installation with MPI and GNU compilers

2018-05-03 Thread Pavel Ondračka
Rui Costa píše v St 02. 05. 2018 v 22:29 +0100: > Changing "#if defined (INTEL_VML)" to "#if defined > (INTEL_VML_HAMILT)" in SRC_lapw1/hamilt.F really improved Hamilt but > seems like DIAG is a little slower. In my pc (Intel(R) Core(TM) i7- > 2630QM CPU @ 2.00GHz, 4 cores, 8 Gb RAM) the benchmark