[Wien] Bug in lapw2 -almd ?

[Gary Amini]

Thank you!
We will try it and report back!

Best regards,
Gary

Den fre 26 apr. 2019 kl 15:46 skrev Laurence Marks <L-marks at northwestern.edu
>:

> Please test the following:
>
> After the lines in lapw2para (242-244 in my version
> if ($fermi == "EFG" ) then
>    goto qtl
> endif
>
> add
>
> if ($fermi == "ALM" ) then
>    goto qtl
> endif
>
> This might work
>
> On Thu, Apr 25, 2019 at 1:59 PM Laurence Marks <L-marks at northwestern.edu>
> wrote:
> >
> > Yes, almd -p does not work currently. The lapw2para command needs to be
> altered so the vector files are combined in the same way that -qtl does. I
> am currently on travel, but probably someone else can provide a patch.
> >
> > _____
> > Professor Laurence Marks
> > "Research is to see what everybody else has seen, and to think what
> nobody else has thought", Albert Szent-Gyorgi
> > www.numis.northwestern.edu
> >
> > On Thu, Apr 25, 2019, 04:06 Gavin Abo <gsabo at crimson.ua.edu> wrote:
> >>
> >> All the documentation I have seen only show or talk about the serial
> >> commands when using -alm and -almd:
> >>
> >>
> https://urldefense.proofpoint.com/v2/url?u=https-3A__github.com_jeandiehl_wannier-2Dproj_blob_master_doc_wannier-2Dproj-5Fmanual.pdf&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=N5sziMYf9guTQeE_tKmNLA4uqAW4TWCqY0i7mSq2hzs&s=etk0OCvROUsOOoXjpMvLOe3-nW9PwzL12sstTHce-ls&e=
> >>
> >>
> https://urldefense.proofpoint.com/v2/url?u=https-3A__github.com_TRIQS_triqs-5F0.x_blob_master_doc_user-5Fmanual_wien2k_TutorialDmftproj.pdf&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=N5sziMYf9guTQeE_tKmNLA4uqAW4TWCqY0i7mSq2hzs&s=AplFxj5InAz0yGcGI12qJJUKcDR8xjYolgNw5JdnXdo&e=
> >>
> >> The mpi for -qdmft seems to be for the DMFT python script case.py (not
> >> lapw2):
> >>
> >>
> https://urldefense.proofpoint.com/v2/url?u=https-3A__triqs.github.io_dft-5Ftools_master_guide_dftdmft-5Fselfcons.html-3Fhighlight-3Dparallel&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=N5sziMYf9guTQeE_tKmNLA4uqAW4TWCqY0i7mSq2hzs&s=f8kqXT4NiN4RxGLbcQ1JfHs6WaKpLbKnGoN1i51DLbU&e=
> >>
> >> It sounds like you have confirmed what was previously thought [
> >>
> https://urldefense.proofpoint.com/v2/url?u=https-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_msg18447.html&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=N5sziMYf9guTQeE_tKmNLA4uqAW4TWCqY0i7mSq2hzs&s=hPFlgpjNjERYwNjkN3-mpQoxUhypHReU1xgwY0E7yH0&e=
> >> ] that -almd is not valid with the parallel switch (-p).
> >>
> >> On 4/25/2019 3:03 AM, Gary Amini wrote:
> >> > Dear all,
> >> >
> >> > We are interested in obtaining the ALM, BLM and CLM coefficients.
> >> > However, we have noticed that lapw2 -almd gives very different results
> >> > if we run the serial or parallel versions of Wien2k. The difference is
> >> > up to a factor of 10^10.
> >> >
> >> > Is this a bug, or is it not yet possible to run lapw2 -almd with the
> >> > parallel version?
> >> >
> >> > Best whishes,
> >> > Gary
> >> _______________________________________________
> >> Wien mailing list
> >> Wien at zeus.theochem.tuwien.ac.at
> >>
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>
>
> --
> Professor Laurence Marks
> "Research is to see what everybody else has seen, and to think what
> nobody else has thought", Albert Szent-Gyorgi
> www.numis.northwestern.edu ; Corrosion in 4D:
> MURI4D.numis.northwestern.edu
> Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
> Co-Editor <http://www.cfw.org/100-percentCo-Editor>, Acta Cryst A
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