[Wien] Lapw.2 error

Fri Apr 17 20:29:25 CEST 2020

Also, did compile with gfortran and not apply the bug fix to WIEN2k 19.1:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18771.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19741.html

On 4/17/2020 12:20 PM, Laurence Marks wrote:
> 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 
> <mailto: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 <http://www.numis.northwestern.edu/>
> Corrosion in 4D: www.numis.northwestern.edu/MURI 
> <http://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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