Yes Sir, I am using 19.1 version.
Thank you very much !
On Fri, Aug 28, 2020 at 1:21 PM Laurence Marks
wrote:
> It is not an error, it is an informational (info) message that you can
> safely ignore. It appears that your calculation is working fine. The latest
> version (19.2) won't show this
Dear Prof. Blaha;
indeed, with omp_4 I got almost the same time as with omp_12 (and even a
little faster)
for NMATMAX, I took the default 19000 (which I think is sufficient)
Le jeu. 27 août 2020 à 14:00, Peter Blaha a
écrit :
> > For omp, I noticed that the calculation takes the 12 threads,
>
It is not an error, it is an informational (info) message that you can
safely ignore. It appears that your calculation is working fine. The latest
version (19.2) won't show this message, you appear to be using an older
version.
_
Professor Laurence Marks
"Research is to see what everybody
Dear Wien2k users,
I am obtaining Ghost band error at the first
cycle during running anatase TiO2 (struct file attached). I have changed
the Rmt of Ti to a higher value than that obtained from the original struct
file, however, still not able to eradicate the error.
Your structure is completely wrong -- the Ti-O distance is 1.41073
Angstroms! You probably made a mistake in the cif or positions (I have not
searched this, you can).
On Fri, Aug 28, 2020 at 11:02 AM shamik chakrabarti <
shamik15041...@gmail.com> wrote:
> Dear Wien2k users,
>
>
With such small RMTs it is clear that the structure is wrong.
Am 28.08.2020 um 18:01 schrieb shamik chakrabarti:
Dear Wien2k users,
I am obtaining Ghost band error at the first
cycle during running anatase TiO2 (struct file attached). I have changed
the Rmt of Ti
I cannot reproduce this error. init -b ... runs fine.
The struct file you included has no symmetry operation. With this struct
file, dstart would fail.
However, during initialization the identity is written to the file and
this one must be used later on.
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