Re: [Wien] Extraction of atomic sphere potential

Thank you so much for your help. Best regards, Artem Tarasov ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:

Re: [Wien] Strategy for a large slab with SP and SOC

Your 4 points are not really recommended in the first place. If it is a scf convergence problem (which I doubt):  grep:DIS case.scf  . Does it look like divergence ? You need to find which eigenvalue causes the ghostband, from which atom and angular momentum. See *scf2* and *output2*

Re: [Wien] Strategy for a large slab with SP and SOC

In addition to what Peter said, pay careful attention to how you setup the slab calculation. WTe2 has a band gap of 1.0 eV, and it may be less with PBE. I suggest checking your bulk band gap first. With a small gap surface, TEMPS is needed and getting the positions right (-min) and a valence