Dear Sir, I have planned to carry out the Phonon density of states analysis of alloy with a cubic structure. The initial structure file contains 12 atoms with a primitive type.Now, I have generated 2x2x2 supercell using the same struct file (contains 12 number of atoms) in both Wien2k and PHON programs. For Wien2k, depending on the selection of the output lattice (FCC, BCC, primitive), the number of atoms would change.
For primitive = 96 atoms, BCC = 48 atoms, FCC = 24 atoms. In PHON, generation of 2x2x2 supercell gives SPOSCAR file that contained 48 atomic positions. Hence, I decided to use BCC output super cell stuct file generated from Wien2k for Force calculation. But, the generated positional co-ordinates are not matches with the PHON one for some of the atoms. Please, have a look of the both structure files attached to this mail. Now, I was stuck with which structure file have to use for Force minimization. Hence, kindly guide me to proceed further. thanking you and looking forward to your reply Sincerely, Ch. Venkatesh, C/o. Prof. V. Srinivas, Department of Physics IIT Madras
Fe2VAl.struct
Description: Binary data
SPOSCAR
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
