[Wien] bug in qtl

[Hamza Bouafia]

Dear Prof. Gavin,
indeed, the addition of "set so" solves the problem of the error "undefined
variable" but gives a new error:
##############
running QTL in parallel mode
calculating QTL's from parallel vectors
QTL - Error
0.057u 0.043s 0:00.08 112.5% 0+0k 0+48io 0pf+0w
##############
In attached files you find error and def files
sincerely

Le sam. 29 mai 2021 à 17:02, Abo, Gavin Sky <gsabo at crimson.ua.edu> a écrit :

> When I implemented Prof. Blaha's fix put into WIEN2k 21.1, I took it as
> given at:
>
>
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20660.html
>
>
> The "so: Undefined variable" suggests I may have been missing something
> which Prof. Blaha may have had his personal file when he tested the change
> to qtlpara_lapw that never made it into WIEN2k 21.1.
>
>
> It might be that "set so" needs added, similar to lapw2para_lapw, near the
> top of the qtlpara_lapw file like:
>
>
> set sc
> set so                # semicore-switch
> set cmplx
>
> You could maybe give that a try to see if it fixes the "so: Undefined
> variable" error.  Though, it is also possible another error will reveal
> itself after that.
>
> On 5/29/2021 9:02 AM, Laurence Marks wrote:
>
> This might be a recent addition if "-1" in the def, I will leave it to
> Peter..
>
> ---
> Prof Laurence Marks
> "Research is to see what everyone else has seen, and to think what nobody
> else has thought", Albert Szent-Györgyi
> www.numis.northwestern.edu
>
> On Sat, May 29, 2021, 09:43 Hamza Bouafia <hamza.bfa at gmail.com> wrote:
>
>> Dear Prof. L. Marks,
>> I carried out several tests and I noticed that the program crach only in
>> parallel mode, and here is the error message obtained after:
>> x lapw1 -p
>> x qtl -p
>> ############# error message
>> running QTL in parallel mode
>> calculating QTL's from parallel vectors
>> so: Undefined variable.
>> 0.014u 0.022s 0:00.02 150.0% 0+0k 0+24io 0pf+0w
>> error: command   /home/job/Wien2k/qtlpara -c qtl.def   failed
>> ############
>> i think the error is in qtlpara file and not qtl program.
>> in attached file you find the error and def files
>> for the version, of course, it's 21.1
>> for my previous message, I ask you to ignore it because the error was
>> obvious because I launched x qtl after a parallel calculation of lapw1
>> Sincerely
>>
>> Le sam. 29 mai 2021 à 14:24, Laurence Marks <laurence.marks at gmail.com> a
>> écrit :
>>
>>> Before Peter asks, is this 21.1 & what is in qtl.def ?
>>>
>>> ---
>>> Prof Laurence Marks
>>> "Research is to see what everyone else has seen, and to think what
>>> nobody else has thought", Albert Szent-Györgyi
>>> www.numis.northwestern.edu
>>>
>>> On Sat, May 29, 2021, 07:19 Hamza Bouafia <hamza.bfa at gmail.com> wrote:
>>>
>>>> Dear Prof. P. Blaha,
>>>>
>>>> I think there is a bug in qtl program (x qtl) for non-magnetic
>>>> calculations, it is trying to open case.vectordn file instead of
>>>> case.vector.
>>>>
>>>> The error message in qtl.error file :
>>>>
>>>> 'QTL' - can't open unit:
>>>> 10
>>>>
>>>>  'QTL' -        filename:
>>>> ./CuInS2.vectordn
>>>>
>>>>  'QTL' -          status: unknown      form: unformatted
>>>>
>>>> Sincerely
>>>>
>>>> H.BOUAFIA
>>>>
>>>
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