Re: [Wien] Lattice parameters in the SCF cycle

t;t...@theochem.tuwien.ac.at> wrote: Subject: Re: [Wien] Lattice parameters in the SCF cycle To: "A Mailing list for WIEN2k users" <wien@zeus.theochem.tuwien.ac.at> Received: Wednesday, September 6, 2017, 3:18 PM Hi, When you execute run(sp)_lapw, the lattice p

Re: [Wien] Lattice parameters in the SCF cycle

Dear Dr. Tran Thank you very much for your prompt reply. I already have followed that tutorial. I was continuing my case according to the exercise 9 in it. So if I got you correctly,   I think I need to do optimization for each case ( without/with  U or SO) and use the optimized lattice

Re: [Wien] Lattice parameters in the SCF cycle

Hi, When you execute run(sp)_lapw, the lattice parameters don't change. To optimize the lattice parameters you need first to execute "x optimize", which generates a series of struct files. Then execute optimize.job which will run SCF for each of one the struct files. Look at the 2nd exercise