Dear Wien2k users, I want to simulate the properties of a structure which is attached herewith. It has a monoclinic lattice & I have tried to change Beta to Gamma, b to c & y to z. However, this shifting changes the structure totally & exhibits a different XRD pattern than experimental XRD. I want to make these changes as I want to run *4D optimization* after volume optimization.
Looking forward to hearing from you. with regards, -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India
Li3Co2SbO6_Volf_expt.cif
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