Re: [Wien] file case.klist_band
In the file inilpw.f (lapw1), case.klist* are read with 5100 FORMAT(A10,4I5,3F5.2,A3) for the old format and 5101 FORMAT(A10,4I10,3F5.2,A3) for the new format. So, it means at least 5 digits are allowed. On Mon, 19 May 2014, Parker, David S. wrote: Does anyone know if it is possible in the case.klist_band file to include k vectors consisting of 3 digit numbers, not 1 or 2 (the physical k-point is divided of course by the overall number, for which 3 digits seems OK)? I am trying to plot an off-symmetry point feature and need to use a 3-digit k-point identifier. Thanks, David Parker ___ 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] file case.klist_band
Does anyone know if it is possible in the case.klist_band file to include k vectors consisting of 3 digit numbers, not 1 or 2 (the physical k-point is divided of course by the overall number, for which 3 digits seems OK)? I am trying to plot an off-symmetry point feature and need to use a 3-digit k-point identifier. Thanks, David Parker On 5/19/14 4:14 AM, "pieper" wrote: >In general, follow the extensive description in the user guide. > >You have a warning of overlapping spheres - why did you INCREASE the >RMT's??? Check your structure, look into output nn if the distances are >ok and reduce the RMT's by proabably a few per cent. > >Good look > >--- >Dr. Martin Pieper >Karl-Franzens University >Institute of Physics >Universitätsplatz 5 >A-8010 Graz >Austria >Tel.: +43-(0)316-380-8564 > > >Am 16.05.2014 16:25, schrieb ben amara imen: >> Hello, >> >> In order to optimize the internal position u, I have do these steps >> just after the Initialization : >> >> 1) I have chosen 6 for change structures and 20 for iterations >> 2) job file : min_lapw >> 3) prepare commande >> 4) start it >> >> Then, during the iterations I have this warning : overlapping spheres. >> I have increased the Rmt value. But after some iterations I have >> this error : STOP IN MINI, SMALL FORCE what means.?? >> >> what I can do to overcome this probleme and my steps are >> corrects??? >> >> Can someone help me Please and 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 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 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