Dear Prof. Tran, Thank you for your attention ! So, the sequence is the same for the complex and real cases with non-spin-polarized systems. Am I right ? All the best, Luis
2016-11-07 14:50 GMT-02:00 <t...@theochem.tuwien.ac.at>: > It is not necessary to include -c since the x script detects > automatically if the calculation is complex. > > > On Monday 2016-11-07 17:28, Luis Ogando wrote: > > Date: Mon, 7 Nov 2016 17:28:50 >> From: Luis Ogando <lcoda...@gmail.com> >> Reply-To: A Mailing list for WIEN2k users <w...@zeus.theochem.tuwien.ac. >> at> >> To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> >> Subject: [Wien] run_lapw -hf (complex case) >> >> >> Dear Wien2k community, >> >> On page 51 of the User Guide (Wien2k 14.2) one can read the following >> sequence of commands corresponding to " run_lapw -hf " for the >> non-spin-polarized and real case: >> >> x lapw0 -grr (semilocal exchange) >> x lapw0 (semilocal exchange-correlation) >> x lapw1 (semilocal orbitals) >> x lapw2 (semilocal bands) >> mv case.vectorhf case.vectorhf_old >> x hf (hybrid orbitals) >> cp case.klist_fbz case.klist, cp case.kgen_fbz case.kgen >> x lapw2 -hf (hybrid electron density and bands) >> cp case.klist_ibz case.klist, cp case.kgen_ibz case.kgen >> x lcore >> x mixer >> >> I would like to know the correspondent sequence for the >> non-spin-polarized but complex case. It would be the same sequence but >> including " -c >> " when appropriate ? >> Thank you, >> Luis >> >> >> >> > _______________________________________________ > 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 > >
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