[Wien] Bug in lapw2 -almd ?

[Laurence Marks]

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
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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, Acta Cryst A