Re: [Wien] Segfault in runsp -so (lapw1), gfortran 6.4 on mac os sierra

After some pondering I installed OpenBLAS and linked lapwso with that, this removes the segfault. I.e. it seems to be a problem related to Wien2k + Accelerate (the BLAS+LAPACK of Mac OS X), when compiling Wien2k with "-framework Accelerate". Best regards, Hugo On Thu, Sep 21, 2017 at 7:21 AM,

Re: [Wien] WIEN2k_17.1

Dear Pavel, yes, as already mentioned, a blank is needed before "--prefix=$LIBXCDIR". I've just checked that this is the problem. Not related to this, it's better to correct a mistake in the Makefile of SRC_lapw0: Replace LIBXCDIR by LIBXCROOT FT On Thursday 2017-09-21 11:53, Yundi Quan

[Wien] Fermi-contact hyperfine fields

Dear Wien2k users, I have a question about the Fermi-contact fields printed at the HFFnnn labels in the scf file. Back in 2010 Peter Blaha advised in this mailing list that the Fermi-contact interaction can be underestimated at least for 3d-metals like Fe by 10 - 20%

Re: [Wien] WIEN2k_17.1

Hi Pavel, if this is not the trivial missing space, this looks to me as if libxc's ./config has difficulties with f90 files for your ifort. What's your ifort version? Maybe try to run ./config without any parameters and look what it says about the compilers it finds. Thats what the

Re: [Wien] WIEN2k_17.1

Should there be a space between "ifort" and "--prefix"? "./configure FC=ifort --prefix=$LIBXCDIR" On Thu, Sep 21, 2017 at 2:41 AM, wrote: > Dear WIEN users, > > I successfully compiled WIEN2k_17.1 with the exception of lapw0. As > required in User's Guide (11.1.2) I downloaded

[Wien] WIEN2k_17.1

Dear WIEN users, I successfully compiled WIEN2k_17.1 with the exception of lapw0. As required in User's Guide (11.1.2) I downloaded libxc-3.00. However, after ./configure FC=ifort--prefix=$LIBXCDIR error appeared: checking for Fortran flag to compile .f90 files... unknown configure: error: