On 01/03/2017 04:35 AM, Koyel Bandopadhyay wrote:
> When do we need to do shifteig?
> Is it done before/after w2w step?
Normally (when you have a correct Fermi energy), you do not need it at all.
If you need to use it, it is between w2w and wannier90, since it acts on
case.eig. If you want to
Thank you Dr Pieper for you answer
According to the results with a difference of 0.001 Ry , can we considere
the 2 calculations are the same ?
Best regards
--
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Adresse: BP 144 AL ATTAF AIN DEFLA
Tel: +213(0)561861963
From the plot you sent earlier the difference in these 2 calculations
was 0.0001 Ry, not 0.001 !!??
Of course, with your default convergence criterium these 2 calculations
are the same.
On 01/04/2017 04:16 PM, Abderrahmane Reggad wrote:
Thank you Dr Pieper for you answer
According to
You may download the compiled version (compiled with the compiler ifort )
from this link :
https://drive.google.com/open?id=0B-QmTukdEFfQX29LcHRSbzktYjQ
and you may follow this video for the installation of the new version of
wien2k_2016.1
Dear wien users
I have optimized an hexagonal structure with the package 2Doptimize and I
want to know in which file we find the optimal values of the volume V and
the ratio c/a.
Best regards
--
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Adresse: BP 144 AL
You may download the compiled version (compiled with the compiler ifort )
from this link :
https://drive.google.com/open?id=0B-QmTukdEFfQX29LcHRSbzktYjQ
and you may follow this video for the installation of the new version of
wien2k_2016.1
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