Dear WIEN community, I have a problem calculating the lattice/valence contributions of the electric field gradient.
According to a short guide by Katrin Koch and Stefaan Cottenier, a normal initialization of the calculation and a SCF cycle is to be performed (no problems so far). The output of the EFG is then given as the total V_ZZ contribution. Apparently, one can obtain the lattice and valence contributions to V_ZZ^tot by using the switch "EFG" in the case.in2 file and then running lapw2 (single program). The contributions are supposedly given in the case.output2 file. However, when I tried this, lapw2 was aborted with the following error message: "Error in LAPW2 'l2main' - error reading parallel vectors" The "normal", i.e. full SCF cycle with the TOT switch in case.in2 was carried out without any problems, this just happens when I try to run lapw2 (several cases). Support would be much appreciated. Regards, Dimitri Bogdanovski -- Dimitri Bogdanovski Moderne Strukturanalytik komplexer chemischer Systeme (AK Haarmann) / Junior Research Group for Modern Structure Analysis Institut f?r Anorganische Chemie der RWTH Aachen / Institute of Inorganic Chemistry, RWTH Aachen University AC-Nebengeb?ude (Geb?ude 2010) / AC secondary building (building 2010) Raum/room N112 Landoltweg 1 D-52074 Aachen
