[Wien] Lapw.2 error

Fri Apr 17 20:20:21 CEST 2020

This may have nothing to do with it, but why is your directory WIEN2k? The
normal convention is, for instance, to have a directory TiC in which your
structure file is TiC.struct etc. I hope you are not running in the
installation directory, I suspect that could lead to chaos!

On Fri, Apr 17, 2020 at 1:02 PM Johnathon Street <jstreet1 at csub.edu> wrote:

> Prof. Blaha,
>
> I am running Wien2k version 19.1 on Ubuntu. When running the SFC cycle I
> am receiving the following error in Lapw2. error file.
>
>  'LAPW2' - can't open unit: 15
>
>  'LAPW2' -        filename: WIEN2k.tmp
>    
>  'LAPW2' -          status: scratch      form: unformatted
>
> I have searched the mailing list and found a possible solution would be to
> delete line 15 in the lapw2.def file which appears as below:
>
>  2,'WIEN2k.nsh',    'unknown','unformatted',0
>  3,'WIEN2k.in1',   'unknown','formatted',0
>  4,'WIEN2k.inso',           'unknown','formatted',0
>  5,'WIEN2k.in2',   'old',    'formatted',0
>  6,'WIEN2k.output2','unknown','formatted',0
>  7,'WIEN2k.vorb','unknown','formatted',0
>  8,'WIEN2k.clmval','unknown','formatted',0
> 10,'./WIEN2k.vector', 'unknown','unformatted',9000
> 13,'WIEN2k.recprlist',      'unknown','unformatted',9000
> 14,'WIEN2k.kgen',        'unknown','formatted',0
> 16,'WIEN2k.qtl',       'unknown','formatted',0
> 17,'WIEN2k.weightaver','unknown','formatted',0
> 18,'WIEN2k.vsp',       'old',    'formatted',0
> 19,'WIEN2k.vns',       'unknown','formatted',0
> 20,'WIEN2k.struct',         'old',    'formatted',0
> 21,'WIEN2k.scf2','unknown','formatted',0
> 922,'WIEN2k.rotlm',   'unknown',    'formatted',0
> 23,'WIEN2k.radwf',   'unknown',    'formatted',0
> 26,'WIEN2k.weight',   'unknown','formatted',0
> 27,'WIEN2k.weightdn',   'unknown','formatted',0
> 29,'WIEN2k.energydn','unknown','formatted',0
> 30,'WIEN2k.energy', 'unknown','formatted',0
> 32,'WIEN2k.qdmft',   'unknown',    'formatted',0
> 34,'WIEN2k.oubwin',   'unknown',    'formatted',0
> 231,'WIEN2k.dmftsym',   'unknown',    'formatted',0
>
> so that the lapw.def file looks like this.
>
> line 15 prior to deletion is as follows:
>
> 15, 'WIEN2k.tmp', 'scratch', unformatted' ,0
>
> I continue to get the same error following deleting line 15. Do you have
> any suggestions
>
> Thank you,
> Johnathon Street
>
>
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-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: www.numis.northwestern.edu/MURI
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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