Re: [Wien] Confusion regarding supercell calculation

2021-06-28 Thread Gavin Abo
As far as I recall, "x optimize" creates a range of struct files that you specify when running that program for searching for the optimized structure parameters.  The scf calculations are completed on each one.  The energy and lattice parameter results generated from that are then fitted using

Re: [Wien] Confusion regarding supercell calculation

2021-06-28 Thread Anupriya Nyayban
Dear experts and users, I have run the the volume optimization for the orthorhombic structure with the option '1) vary volume with constant a:b:c ratio', also edited the optimize.job by using 'dstart -p' and 'min -I -j "run_lapw -I -fc 1.0 -i 40 -p"'. I have observed that the lattice parameters