The struct file you attached does not even pass the initialization. You
cannot do calculations with this struct file.
sgroup needs to regroup the equivalent atoms and you MUST accept this.
After taking the struct file from sgroup at least the first 8 iteration
ran without problems.
Please
Your system is metallic !!!
For metals you have to use the-metal switch
x_nmr -metal
In addition you should use a fermi smearing (TEMP with 4-6 mRy) and you
will need to check k-point convergence.
On 2/14/20 9:56 PM, Nader Ghassemi wrote:
Dear WIEN2K experts,
I am trying to
Dear Prof. Xavier & Prof. Tran,
Thank you so much for your illustration and
weblinks. These will be of immense help to me.
Thanks once again.
with best regards,
On Mon, 17 Feb 2020 at 13:29, Tran, Fabien wrote:
> https://aip.scitation.org/doi/10.1063/1.4704546
>
But in nlvdw we do NOT write to the screen (except in case of some errors).
In any case, please change nlvdw.def unit 6 to 66 and run nlvdw
nlved.def to verify if this is the source of the problem.
It should print all output on the screen then.
On 2/16/20 6:39 PM, Gavin Abo wrote:
Perhaps
https://aip.scitation.org/doi/10.1063/1.4704546
https://pubs.acs.org/doi/10.1021/cr200107z
https://aip.scitation.org/doi/10.1063/1.4869598
https://journals.aps.org/rmp/abstract/10.1103/RevModPhys.87.897
https://science.sciencemag.org/content/298/5594/759
5 matches
Mail list logo
