[Wien] Fwd: bug in qtl

[Hamza Bouafia]

Dear Prof. P. Blaha,
because there are several calculation files already carried out on my pc, I
have tested both scripts for nm(with & without so), sp( with & without so )
without any problem.
Thank you very much
H.Bouafia

Le lun. 31 mai 2021 à 07:06, Peter Blaha <pblaha at theochem.tuwien.ac.at> a
écrit :

> I can confirm the problems with x qtl -p.
>
> Actually, there are several problems:
>
> set so    was missing in qtlpara_lapw, as already found.
>
> As Laurence Marks suspected, the setting of "-1" in qtl.def for some
> files with "unknown" presence causes errors (-1 forces a "read-only"
> open statement, but this requires that the file is present.)
>
> The qtl program requires the presence of case.scf2 und case.weight,
> which are produced by lapw2. Thus it is mandatory to run   x lapw2
> -fermi (-p) when you execute lapw1 with a new k-mesh).
>
> I changed the x_lapw script and include this lapw2 step before the qtl
> program is executed.
>
> I attach the modified   qtlpara_lapw and  x_lapw
>
> Please let me know if it works that way in all cases (I have not tested
> -so, spin-polarization or -hf, but in principle the fix includes these
> options).
>
>
>
> Am 29.05.2021 um 18:15 schrieb 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
> > <mailto: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
> >     <
> 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..
>
> --
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at
> -------------------------------------------------------------------------
>
> _______________________________________________
> 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
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20210531/a8635695/attachment-0001.htm>