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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
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).
It has an expand_lapw.gz
which is unzipped by gunzip *.gz
Am 25.07.2012 11:16, schrieb Jameson Maibam:
Dear Prof Blaha,
the new upgraded WIEN2k 12 does not have the executable file (expand_lapw).
Is it replaced by another name.
Yours sincerely
Jameson Maibam
Assam University
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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It is in the userguide/release notes
On Wed, Jul 25, 2012 at 10:42 AM, Saeid Jalali s_jalali_a at yahoo.com wrote:
Hi Laurence,
Thank you for your prompt reply.
The problem is fixed by changing the -DFFTW3 to -DFFTW2!
How did you find that?
Sincerely yours,
S. Jalali
lapw2 00403B99 Unknown Unknown Unknown
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