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 <aminig...@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-ma...@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-ma...@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 <gs...@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@zeus.theochem.tuwien.ac.at >> >> >> https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=N5sziMYf9guTQeE_tKmNLA4uqAW4TWCqY0i7mSq2hzs&s=5rlhFZ3gJzzpf_mO_1Xqjx9TnQ5Wxn_wPazk8wL3Abo&e= >> >> SEARCH the MAILING-LIST at: >> https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=N5sziMYf9guTQeE_tKmNLA4uqAW4TWCqY0i7mSq2hzs&s=Vg4vrNtc2dDy25k69e3Jda3tjk9iA2SHH0EPpRpdPig&e= >> >> >> >> -- >> 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 >> _______________________________________________ >> Wien mailing list >> Wien@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 >> >
_______________________________________________ Wien mailing list Wien@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