[Wien] Mixer error

[Daniel Menendez]

Thanks for pointing me in the right direction. It was a typo. Now it is
working.

2015-04-14 15:54 GMT+02:00 Daniel Menendez <danielmail7 at gmail.com>:

> Thanks for pointing me in the right direction. It was a typo. Now it is
> working.
>
>
>
> 2015-04-13 18:31 GMT+02:00 Laurence Marks <L-marks at northwestern.edu>:
>
>> 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
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>>
>
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