Re: [Wien] space group of the structure

Choose for example 38_Cm2m in StructGen of w2web and enter the lattice parameters and atomic positions in that setting. Under initialize calc., after the "x sgroup" step the following message should appear: warning: !!! Bravais lattice has changed. sgroup found: 38 (A m m 2) If that was

[Wien] space group of the structure

Dear Users and developers Space group of my structure is 38 /C2mm (orthorhombic). But this is not in WIEN2k given space group. So what structure symmetry I should select? Thank you in advance Chami___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

[Wien] Boltztrap query

Dear Users, I have a regular conversed scf. But to run a Boltztrap, we need case.energy at higher k-mesh. I do not know when/how one should run it for a denser mesh. I have two queries here: Que. 1. How to run scf for a denser k-mesh? As per my understanding one has to run A. run a regular