Dear Siesters, I am having trouble with Ge in LDA with Siesta.
As is well-known, Ge is a pathological case within DFT-LDA: the gap shrinks so much that is becomes negative, i.e. Ge is metallic in LDA.
However, I'm having problems in recovering this behavior with Siesta and I get gaps of 0.4-0.5eV, depending on fine details of the basis set.
I have tried both optimized and automatic DZP basis sets. Short and long. "Vanilla" pseudos or pseudos with extra tuning (e.g. core-corrections). Nothing. The gap's still there.
Has any of you experience with treating Ge with Siesta ans trying to recover to "right" (which is wrong in reality...) LDA behavior?
Any help would be greatly appreciated. Riccardo -- Riccardo Rurali Institut de Ciència de Materials de Barcelona (ICMAB) Consejo Superior de Investigaciones CientÃficas (CSIC) Campus de Bellaterra 08193 Bellaterra (Barcelona) Spain tel.: +34 93 5801853 ext. 347 e-mail: [email protected] http://www.icmab.es/dmmis/leem/ Man, the dope's that there's still hope
