[Wien] Lapw.2 error

Sat Apr 18 15:28:33 CEST 2020

Thank you.

I had created a TiC directory; however, I was looking inside of the lapw2.def and lapw2.error files for the wien2k directory instead of the TiC directory, which also has its own lapw2.error file and lapw2.def files. They would have TiC as directory like you indicated.
________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Laurence Marks <laurence.marks at gmail.com>
Sent: Friday, April 17, 2020 11:20 AM
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
Subject: Re: [Wien] Lapw.2 error

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
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