Dear wien2k users, Lattice param. optimization can be done by using different kind of scripts as implemented in wien2k. Now there is an option corresponding to orthorhombic lattice::
[6]VARY A, B and C (3D-case) (orthorhombic lattice) Now my question is for this option *while A, B and C are varied, is unit cell volume kept constant?* If the answer is yes then is there any option in wien2k *except that corresponding to constant A:B:C *for which both volume and lattice parameter variation can be obtained? Any response in this regard will be very helpful for us. Thanks in advance, best 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/20110608/9975e1aa/attachment.htm>