[Wien] How to reduce the number of energy bands being calculated

2015-09-26 Thread lung Fermin
Dear Wien community, I want to render the Fermi surface of a system with a few hundreds of atoms. Are there any ways to force the calculation just to find the bands near the Fermi level? I have done some tests using Copper. I increased Emin in case.in1 from default (-9.0) to -2.0, there was an er

[Wien] Requestion: Problem in Gap

2015-09-26 Thread Marzieh Gh
Dear Prof.Blaha & Tran & Laurence Marks I'm calculating electronic band structure of KTiOPO4 & isostructural crystals by using YSPBE0(with α opt. KTP crystals are semiconductors, But my calculati