Many thanks, Peter! On 9/6/2023 13:33, Peter Blaha wrote: > Dear Igor, > Thanks for the report. I can confirm the problem. > It was introduced due to tau dependent potentials and it jumps to the > wrong label in the complex case. > > The attached script has been corrected and should run without problems. > > Best regards > Peter > > Am 06.09.2023 um 17:51 schrieb Igor I Mazin: >> I am trying to run fixed spin moment calculations for a >> noncentrosymmetric lattice that requires complex versions of both lapw1 >> and lapw2. My WIEN version is WIEN2k_23.1/ >> >> On the first iteration, it correctly runs lapw1 -c -up, but then it >> bombs with the diagnostic >> cp: cannot stat ‘RUN.in2up’: No such file or directory >> >> and tries to run lapw2 -up (without -c), of course, unsuccessfully. >> >> The standard runsp script works fine. >> >> P.S. I am installing the latest version, 23.2, now, but this script is >> practically identical: >> diff runfsm ../WIEN2k_23.1/runfsm >> 762d761 >> < grep -e ":CTO" $file.scfm_tau | sed 's/:/:TAU/' >> $file.scf >> 956c955 >> < >> --- >> > >> \ No newline at end of file >> _______________________________________________ >> Wien mailing list >> [email protected] >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/[email protected]/index.html > > > _______________________________________________ > Wien mailing list > [email protected] > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/[email protected]/index.html
-- Igor Mazin, Prof. of Advanced Studies Quantum Science and Engineering Center Department of Physics and Astronomy George Mason University phone 1-703-503-8152 (h) http://mason.gmu.edu/~imazin2 _______________________________________________ Wien mailing list [email protected] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html
