[Wien] EFG contributions (valence/lattice) in WIEN2K

[Dimitri Bogdanovski]

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 für Anorganische Chemie  der RWTH Aachen / Institute of Inorganic Chemistry, RWTH Aachen University

AC-Nebengebäude (Gebäude 2010) / AC secondary building (building 2010)
Raum/room N112

Landoltweg 1
D-52074 Aachen