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

Reply via email to