[Wien] optimizing atomic positions

Dear WIEN2k users,Hi,I have  optimized the atomic positions for the supercell with 54 atoms  following the procedure in the UG as follows:== generate struct fileinit_lapwedit case.inm put MSR1a run_lapw -fc 1 -min=== After

Re: [Wien] optimizing atomic positions

What is says is what you have to do. Your RMT's are too large (user error) for the minimization to finish. Check by looking at your structure with some viewer (there are many) what the atom-atom distances are, and as needed reduce the RMTs. Beware that sometimes the issue is that you have an