Thanks, Subin! It works fine now! Sincerely, Bo
On Sun, Mar 23, 2008 at 4:36 PM, <jadhikari at clarku.edu> wrote: > Hi, > > Before running "x lstart" another command "instgen" is a must. It will > generate case.inst file. The alternative is opening the struct file from > structure editor of w2web and saving it, this will also generate the > case.inst file and there is no need for separate instgen command. > > Subin > > > Dear Users and Developlers, > > > > Recently I want to calculate a series of slightly modified structures, > so > > I > > made the first session and use structgen to generate the first > structure. > > After the first structure was got, I copied and saved it for futher use. > > The > > calculation for this time is totally fine. > > > > However, when later I created a new session then pasted and renamed the > > previously saved file with a slight modification of one atom position, > > during initialization, it failed at x lstart as: > > > > SELECT XCPOT: > > recommended: 13: GGA (Perdew-Burke-Ernzerhof 96) > > 5: LSDA > > 11: GGA (Wu-Cohen 2006) > > SELECT ENERGY to separate core and valence states: > > recommended: -6.0 Ry (check how much core charge leaks out of > MT-sphere) > > ERROR IN OPENING UNIT: 5 > > FILENAME: > > s_002.inst > > STATUS: old FORM:formatted > > OPEN FAILED > > > > 0.000u 0.004s 0:00.01 0.0% 0+0k 0+0io 0pf+0w > > > > Could you please help me with this? Because I really don't want to use > > structgen to create the structure every time. Thanks a lot! > > > > Sincerely, > > Bo > > _______________________________________________ > > Wien mailing list > > Wien at zeus.theochem.tuwien.ac.at > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- Thanks and Best Wishes. Sincerely yours, Bo Qiu http://web.ics.purdue.edu/~qiub/homepage/ -------------- next part -------------- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080324/490a05dd/attachment.html