Dear Wien2k users, I have a question regarding the total energy per unit cell. I have calculated the total energy of bcc Li and it comes out to be around 15 Ry. Now bcc Li contains two atoms / unit cell but *in struct file there is only one atom* is shown after the input and the atom is at (0,0,0). Another atom is generated by the bcc symmetry.
In case of 20 atoms/unit cell calculation we have seen the struct file contain 20 atoms (4 in equivalent atom). We conclude that the the total energy is for all the 20 atoms shown in the struct file. In bcc Li as there is only one atom can be seen in the struct file...my question is whether the energy 15 Ry corresponds to 1 Li atom or 2 Li atom?.........Any response will be appreciated. Thanks in advance. With regards, -- Shamik Chakrabarti Research Scholar Dept. of Physics & Meteorology Material Processing & Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100503/7c6589d4/attachment.htm>