Dear Professor Blaha and Wien users, I am interested in states in conduction bands, but I am not interested to get a Fermi energy (and I have no Fermi error in the ground state run). I occupy some conduction states (removing some from valence bands) with some electrons by changing the weight files. If I use the Tetrahedral method, this leads to Fermi error in fermi.F at SOS. (TEMPS option in case.in2 is not ideal for my case). So I calculate the electron difference between NOS(1) and RNTOT in the NOS subroutine, and put this difference into case.inm as a background charge. Wien2k runs without an Fermi error message, but I wonder (1) whether this is a sound approach. (2) whether there is any other better method, besides creating a core hole in case.inc file. (3) whether this method can be used to treat photoemission, where electrons are knocked out of the system.
Any comments and suggestions are welcome. If you need more information, I will be happy to provide. Thank you very much for your help and attention! Best wishes, Guoping
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