[Wien] Stop and restart
Dear users: I am doing an optimization with -5 -2 0 2 5 volume change. Now I have finished -5 -2 calculation and the 0 calculation have run 5 cycles, but the electric power will be cut in a few hours so I have to stop it by .stop. My question is can we continue with the scf from where it stoped(the fifth iteration of 0 volume change calculation) later or do we have to remove the files case.broyd and rerun the optimization of 0 2 5 volume change from beginning again. ___ 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
[Wien] wrong with rkmax
Dear users: When I am trying to do a test of total energy and EFG as a function of RmtKmax for a single Ti atom, errors happened after seting rkmax as 9.0 and any value bigger: forrtl:severe(174):SIGSEGV,segmentation fault occured; stack trace terminated abnormally. Any help will be appreciated. Thanks in advance. ___ 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
[Wien] cif2struct
dear users: while I try to convert a cif file to structfile, an error came out: wrong syntax in _symmetry_equiv_pos_as_xyz: record 49 component 2. Is there any means to fix this? ___ 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
