[Wien] Bug in lapw2 -almd ?

[Gary Amini]

Hello again,

We tried this but it did not solve the problem. It seems as if there is
something wrong with how the alm_buf, blm_buf etc are handled. So we keep
working on it.

Cheers

Den tors 2 maj 2019 kl 13:27 skrev Gary Amini <aminigary at gmail.com>:

> 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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>
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