Dear Prof. Marks & Wien2k users, I am very new user of wien2k (version 11.1) just started work about a month back and this is my first mail in this archive.........
I want to perform optimization of lattice constant and atomic positions simultaneously for an orthorhombic compound. I have gone through Optimization notes by L. D. Marks and as per I understand notes, I did following steps: (1) Calculate the total energy for 5 different volumes with fixed A:B:C ratio, and optimize the internal coordinates for each volume. (2) For each volumes, calculate the energy of five different c/a ratios and optimize the internal coordinates for each c/a ratio. (3) For each c/a ratios, calculate the total energy for five different volumes with fixed A:B:C ratio and optimize the internal coordinates for each volume. (4) Finally I have 5 volume directory and in each directories, I have 5 directories of c/a ratios with optimized internal positions (each with a set of 5 volumes ) now my question is: which file will give me optimized lattice constant and atomic positions both. Thanks in advance.