On Wed, 2019-12-04 at 06:29 +0000, Vidit Zala wrote: > Dear Sir, > I am using Wien2k version 19.1 on a thinkstation with i7 processor, > having ubuntu installed in it. I have just installed Wien2k in the > machine. The gfortran compiler and gcc are used. > After the installation, I have made a structure using makestruct > command and initialization was done using init_lapw command. > While running the scf calculations, with run_lapw command, I am > facing an error. I tried looking up in the mailing list to solve the > issue, but haven't found the solution. I am facing the following > error. > hup: Command not found.
This is harmless (you can search some old mailing list threads for more details). > > no Fe.clmsum(_old) file found, which is necessary for lapw0 This is the real issue. The clmsum file contains the total charge density and should have been created during the init_lapw step. Were there any errors during the initialization? Is your structure reasonable? Best regards Pavel > !grep: *scf1*: No such file or directory > grep: lapw2*.error: > No such file or directory > > > > stop error > > Please guide me to solve this query. > > Thanking you in anticipation. > > Regards, > Vidit Zala > Gujarat University > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://email@example.com/index.html _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://firstname.lastname@example.org/index.html