Thanks for the help. I will try it. El mar, 5 sept 2023 a la(s) 00:12, Peter Blaha (peter.bl...@tuwien.ac.at) escribió:
> In addition to what Jan already answered: > > > I am running WIEN2k version 23.2 on a machine with Ubuntu 22.04.3, > > 6.2.0-31-generic Linux Kernel, OpenMP and gfortran+openblas because > > according to the user guide (section 11.1.1) FFTW3, ELPA and LIBXC will > > most probably work only with gfortran and not with ifort. > > This statement concerns the libraries which come with Ubuntu. All those > libraries are compiled using gcc and gfortran and thus not compatible > with ifort. > When you want to use ifort, you need to compile these libraries > yourself, which is not terrible complicated (see UG, Installation). > > > By the way, when I made the volume optimization (constant a:b:c ratio) > > at the start it appeared the message “Error in LAPW0” in lapw0.error > > file but that did not stop the calculation, at the end the message had > > disappeared and there were not more hints about an error in > > case.dayfileor STDOUTfiles. In fact I could even plot the curve of > > energy versus volume. > > This is the "normal" behavior in WIEN2k. When a program is started, an > error message is written into program.error and when te programs > finishes regularely, the message will be deleted and empy error files > remain. So nothing to worry. > > -- > -------------------------------------------------------------------------- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 > Email: peter.bl...@tuwien.ac.at WIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at > ------------------------------------------------------------------------- > _______________________________________________ > 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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