<div dir="ltr"><div>Thank you!</div><div>We will try it and report back!</div><div><br></div><div>Best regards,<br></div><div>Gary<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Den fre 26 apr. 2019 kl 15:46 skrev Laurence Marks <<a href="mailto:L-marks@northwestern.edu">L-marks@northwestern.edu</a>>:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Please test the following:<br>
<br>
After the lines in lapw2para (242-244 in my version<br>
if ($fermi == "EFG" ) then<br>
goto qtl<br>
endif<br>
<br>
add<br>
<br>
if ($fermi == "ALM" ) then<br>
goto qtl<br>
endif<br>
<br>
This might work<br>
<br>
On Thu, Apr 25, 2019 at 1:59 PM Laurence Marks <<a href="mailto:L-marks@northwestern.edu" target="_blank">L-marks@northwestern.edu</a>> wrote:<br>
><br>
> 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.<br>
><br>
> _____<br>
> Professor Laurence Marks<br>
> "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi<br>
> <a href="http://www.numis.northwestern.edu" rel="noreferrer" target="_blank">www.numis.northwestern.edu</a><br>
><br>
> On Thu, Apr 25, 2019, 04:06 Gavin Abo <<a href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.edu</a>> wrote:<br>
>><br>
>> All the documentation I have seen only show or talk about the serial<br>
>> commands when using -alm and -almd:<br>
>><br>
>> <a href="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=" rel="noreferrer" target="_blank">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=</a><br>
>><br>
>> <a href="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=" rel="noreferrer" target="_blank">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=</a><br>
>><br>
>> The mpi for -qdmft seems to be for the DMFT python script case.py (not<br>
>> lapw2):<br>
>><br>
>> <a href="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=" rel="noreferrer" target="_blank">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=</a><br>
>><br>
>> It sounds like you have confirmed what was previously thought [<br>
>> <a href="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=" rel="noreferrer" target="_blank">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=</a><br>
>> ] that -almd is not valid with the parallel switch (-p).<br>
>><br>
>> On 4/25/2019 3:03 AM, Gary Amini wrote:<br>
>> > Dear all,<br>
>> ><br>
>> > We are interested in obtaining the ALM, BLM and CLM coefficients.<br>
>> > However, we have noticed that lapw2 -almd gives very different results<br>
>> > if we run the serial or parallel versions of Wien2k. The difference is<br>
>> > up to a factor of 10^10.<br>
>> ><br>
>> > Is this a bug, or is it not yet possible to run lapw2 -almd with the<br>
>> > parallel version?<br>
>> ><br>
>> > Best whishes,<br>
>> > Gary<br>
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<br>
<br>
<br>
-- <br>
Professor Laurence Marks<br>
"Research is to see what everybody else has seen, and to think what<br>
nobody else has thought", Albert Szent-Gyorgi<br>
<a href="http://www.numis.northwestern.edu" rel="noreferrer" target="_blank">www.numis.northwestern.edu</a> ; Corrosion in 4D: <a href="http://MURI4D.numis.northwestern.edu" rel="noreferrer" target="_blank">MURI4D.numis.northwestern.edu</a><br>
Partner of the CFW 100% program for gender equity, <a href="http://www.cfw.org/100-percentCo-Editor" rel="noreferrer" target="_blank">www.cfw.org/100-percent<br>
Co-Editor</a>, Acta Cryst A<br>
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</blockquote></div>