There are some rounding errors in the positions of the atoms produced by sgroup, which produce positions like 0.74999999, 0.25000001 (atom 7) or 0.50000001 and 0.49999999 (atom 8).
You must manually edit the struct file and correct the positions. Sorry for the inconvenience. On 10/20/2017 10:25 AM, mohamed mahdi wrote:
i m trying to performe a calculation for ErCo4.5Si0.5 , after making a supercell and accepting the structer from wien2k : when running int again I got this error the .struct ERROR: negative position in rstruc. Please report . _______________________________________________ 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
-- P.Blaha -------------------------------------------------------------------------- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -------------------------------------------------------------------------- _______________________________________________ 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