Dear Tran,
(Wien2k_18.1 with mkl and fftw3.4 on a cluster).
I am getting error with hf(+so) scf.
What I followed is:
1. PBE+SO
2. save_lapw -d
3. init_hf_lapw and used reduced and nonshifted mesh 3 3 2 over the
original 7 7 5 mesh (detailed inputs are appended below).
Here I did not increas
we have not 4f-Nb states in DOS
Le jeu. 8 août 2019 à 11:53, Laurence Marks a
écrit :
> What about the 4f?
>
> ---
> Prof Laurence Marks
> "Research is to see what everyone else has seen, and to think what nobody
> else has thought", Albert Szent-Gyorgi
> www.numis.northwestern.edu
>
> On Thu, A
What about the 4f?
---
Prof Laurence Marks
"Research is to see what everyone else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu
On Thu, Aug 8, 2019, 17:42 Wien2k User wrote:
> I'm sorry for the mistake but the element is the Niobium (Nb) wi
I'm sorry for the mistake but the element is the Niobium (Nb) with 4d
partially filled states
Le jeu. 8 août 2019 à 07:22, Peter Blaha a
écrit :
> Nd does not have 3d valence states.
>
> Am 07.08.2019 um 22:35 schrieb Wien2k User:
> > Dear Prof. Peter BLAHA
> >
> > Thank you for all these expla
Hi,
A few comments:
Using the "-redklist" option is for sure a very efficient
way to reduce the computational cost.
For post-SCF properties (optics, DOS, thermoelectric) which require
more k-points than for the normal SCF calculation, the option "-newklist"
is also extremely useful: after the n
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