Dear Stefaan Thank you very much for your help, now I got the case.output2 file, just one more question do you know why is lapw2 giving an error message when the flag -efg is used? Even though the case.output2 file seems to be alright.
Sergio > >> 4.-Save calculation save_lapw In_scf. > > This you do too early: save_lapw deletes temporary files, which might > be needed for postprocessing calculations. If you want to save, do > then at least 1 iteration after saving. > >> 5.Construct the case.int file as specified. > > This step is not needed for EFG analysis (it's for DOS). > >> 6.-Modify the case.in2 file by changing on the first line TOT by EFG. >> 7.-Run lapw2 (x lapw2 -efg). >> >> Here is when I get an error message, and I cannot get the case.output2 >> file. > > If you change TOT to EFG, you do not need the -efg switch. Either > leave TOT and use -efg, or change to EFG and use plain 'x lapw2'. > > Stefaan > > > > > Disclaimer: http://www.kuleuven.be/cwis/email_disclaimer.htm > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > >