Hi,
The script that D. Koller was using to run the optic code at each
iteration to calculate the dielectric function epsilon has never been
added to the released versions of WIEN2k. As a simplified procedure,
you can first calculate epsilon with PBE to get alpha once for
all from the formula in t
For a parallel spin polarized volume calculation, that looks fine (correct).
However, it is not fine if you are doing both a volume (lattice
parameter) and atomic position optimization together like that shown in
the file at the "Structure optimization-notes (pdf)" link on the WIEN2k
textbooks
Dear Gain Abo
Thank you very much for the reply.
As you guessed correctly I have not added the option -p to the optimize.job
Truly. , I didn't know I have to do that.
Now I change my script as "runsp_lapw -p -ec 0.001"
Please let me know whether that is correct?
Thank you for your attention
Dear WIEN2k developers and users,
I am trying to calculate the band gaps with hybrid functionals (B3LYP and
YS-PBE0) implemented in WIEN2k.I have read the article of Koller, Blaha and
Tran which is published in J. Phys. Condens. Matter in 2013. I am concerning
about getting the optimal value of
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