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

[Stefaan Cottenier]

It looks like you ran your regular scf-cycle with k-point parallelization.

In that case, also the subsequent lapw2 run should be done in parallel 
(x lapw2 -p , and including all other options of lapw2 as in the regular 
run : do 'grep lapw2 :log' to see what these other options were).

Furthermore, the vector files from the regular run should still be 
available/accessible. Either start your separate lapw2 run from the same 
host if you run on a personal cluster, or add the lapw2 run immediately 
after the regular run (i.e. in the same job script) if you run on a 
centralized cluster with scheduler.

Changing TOT to EFG is not necessary anymore, you can simply add the 
-efg switch to lapw2: 'x lapw2 -p -efg +otheroptions'

Stefaan


On 25/07/2012 12:57, Dimitri Bogdanovski wrote:
> 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
>
>
>