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
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