[Wien] Mixer error

[Laurence Marks]

You structure is wrong; Atom C2 is 0.5 Angstroms from a symmetry
equivalent. Presumably a typos of some sort and/or partial occupancies
in a CIF file.

On Mon, Apr 13, 2015 at 11:23 AM, Daniel Menendez
<daniel at fluor.quimica.uniovi.es> wrote:
> Hi,
>
> The SCF calculation stops at the mixing stage (mixer) after the first
> iteration.
> I tried to execute each program step by step
>
> lapw0 lapw0.def
> lapw1 lapw1.def
> lapw2 lapw2.def
> lcore lcore.def
> x dstart -lcore
> mixer mixer.def
>
> and I get:
>
> forrtl: severe (174): SIGSEGV, segmentation fault occurred
>
> I changed the mixing factor in .msec, and it still fails the same way.
>
> The SRC_mixer/compile.msg has no errors.
>
> Input files are attached.
>
>
> Thanks,
>
>               Daniel
>
>
> -------------------------------------
> Details
> ------------------------------------
> I am running wien2k version 14.2 on a machine of type cluster with Fedora 20
> operating system, ifort (IFORT) 14.0.1 20131008 fortran compiler, and
> default math libraries.
> The purpose of my calculations is to get a good density to perform QTAIM.
>
> I am using w2web with the default values and 80 k-points in full BZ.
> -----------------------------------------------------------------------------------------------------------------



-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: MURI4D.numis.northwestern.edu
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what
nobody else has thought"
Albert Szent-Gyorgi