[Wien] Lapw.2 error
Peter Blaha
pblaha at theochem.tuwien.ac.at
Tue Apr 21 13:32:10 CEST 2020
I've taken up the suggestion and there is now a new Version 19.2 out
on www.wien2k.at.
It contains strictly only the patches of Gavin Abo, and is mainly
important for gfortran and old csh versions.
When running with ifort (or already patched WIEN2k_19.1) there is
probably no reason for update.
Regards
Peter Blaha
Am 17.04.2020 um 21:36 schrieb Pavel Ondračka:
> Not directly related to this thread, but since reports of this bug (and
> some others with known fixes) keeps reappearing, how about making a
> 19.2 (or 19.1.1) bugfix release (just 19.1 code + fixes from Gavins
> repo)? Unless next major version is already round the corner.
>
> Just my two cents
> Best regards
> Pavel
>
> On Fri, 2020-04-17 at 12:29 -0600, Gavin Abo wrote:
>> 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
>>>> 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
>>>>
>>>>
>>>> _______________________________________________
>>>> Wien mailing list
>>>> Wien at zeus.theochem.tuwien.ac.at
>>>> https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!BMa1D1qNnQmptPuCfS6VM-yj1xakPH0xhKCtIv9DReLsGVEuTMTkH-QXfeTzi5FI7psSVQ$
>>>> SEARCH the MAILING-LIST at:
>>>> https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!BMa1D1qNnQmptPuCfS6VM-yj1xakPH0xhKCtIv9DReLsGVEuTMTkH-QXfeTzi5Ea7fovWg$
>>>>
>>>>
>>>
>>>
>>> --
>>> 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
>>>
>>>
>>> _______________________________________________
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.at
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>> SEARCH the MAILING-LIST at:
>>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
--
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671
More information about the Wien
mailing list