Dear Wien2k users, In the command line I write x optimize
Then I put option 7 (for 4-D case monoclinic) It asks No of structure changes I put 15 Then it asks Please enter a percentage change in a I put 2 It generates 15 structures I have two queries here 1. The value is a 2% change in the lattice parameter "a". Then, what is the procedure in Wien2k to generate 15 structures. Do we have to enter a series of percentage changes in the command line just like in the TiC example of UG (-10, -5, 0, 5, 10) Even then, after we complete optimize.job for these 15 structures, do we have to run parabolfit_lapw for the fitting. But, how to get the optimized lattice paraemeters. Any suggestions Suddhasattwa -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100624/21bf806c/attachment.htm>
