Dear Wien2k users, I am trying to do ABC & Gamma optimization of a monoclinic lattice. At the cif file of the structure, the angle Beta was greater than 90 while Alpha & Gamma were 90 degree. To incorporate with the usual formalism of wien 2k I have changed the angle Beta to Gamma & Gamma to Beta. I have also alternate b to c & c to b & also y-coordinates to z coordinates & z coordinates to y-coordinates. However, with this changed struct file when I saved the structure (file attached) the warning is coming as " space group is not consistent with cell parameters" & I not able to move further.
Any response will be appreciated. Thanks in advance, with regards, -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India
NaSb_ABC.struct
Description: Binary data
_______________________________________________ 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