On Fri, Feb 23, 2018 at 7:19 PM, wrote:
After a few weeks of trying I was notified by our cluster services
that I should not use more than 60 cores as the I/O operations
that are done by QE were too high and the disk could not cope.
>
with pw.x or with other codes? in the former case: pw.x ca
On Mon, Feb 26, 2018 at 10:26 AM, Laurens Siemons wrote:
> Does anybody have a suggestion why it does work on 1 node with 20 cores,
> but fails when I try to increase my nodes?
>
The final results do not depend upon the number of processors (modulo minor
numerical differences, within the conve
Dear all,
Hope you are doing well.
During my calculations, I've faced a strange thing. My considered system is
a 2D sheet which is placed on TiO2 surface. I've calculated a band
structure of the mentioned system and in the absence of spin-orbit
interaction everything was normal but after turning
Hello Daniel,
Thanks for your answer. I have the value for z=0:
P = 0.049 (mod 14.7398000) (e/Omega).bohr
Pascal
> Le 27 févr. 2018 à 07:09, Daniel Stoeffler
> a écrit :
>
> Hello Pascal,
>
> Don't forget the polarization quantum : the jump at z=0.5 looks like coming
> from a quant
Thank you very much for your information, and I will discuss this issue with my
boss (Matteo Calandra) and see what to do next.
Cheers,
Sky
--
Jianqiang (Sky) ZHOU
European Theoretical Spectroscopy
It runs. but you are still using two pseudopotentials made for different functionals and it is wrong. Il 26 feb 2018 10:29 PM, Zhou Jianqiang ha scritto:
Thank you very much! By changing the order, the code finally runs!
All the best,
Sky
--
Hello Pascal,
Don't forget the polarization quantum : the jump at
z=0.5 looks like coming from a quantum of polarization and can be
removed (I mean by adding 1 to your numbers for z > 0.5). In principle,
variation of P should remain small between points on your path.
Why
don't you have the v