Dear Wien2k users, As has been suggested in Cottenier's book on the automatic generation of linearization energies, we have to put the in1new switch. I seek the following clarifications.
My command line for Fe (space group 229) was run_lapw -cc 0.0001 -ec 0.00005 -in1new 4 I did not actually get a modified case.file but an error in the case.dayfile. Can anybody tell me the mistake I have committed? I went by the same way as has been suggested for Fe (bcc) case. Thanks in advance Suddhasattwa Ghosh -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100426/08d3d3e5/attachment.htm>