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

[Dimitri Bogdanovski]

Thank you very much for your assistance, Stefaan - the problem is solved.

Regards,
Dimitri

-- 
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


On 25/07/2012 13:05, Stefaan Cottenier wrote:
>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
>>
>>
>>