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.
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-------------------------------------------------------------------------- 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
