Dear Chris,
The potential shows the typical quadratic dependence on z since you're
calculating a charged system - there is a homogeneous background
charge since the 3D pbc system is assumed to be neutral. This has
nothing to do with the dipole correction. Depending on what you want
to do
Dear all,
I am running a calculation for a Fe atom on a Cu2N/Cu(100) surface,
initially relaxing it without spin polarization, using QE 5.3.0 (which is
the version compiled in the cluster I'm currently using). I initially ran
it on 700 cores, and restarted it on 1000. The geometry is read correctl
Dear all,
I want to know how to do band calculation after scf calculation using
QE-gpu.
I know qe-gpu does not have bands.x.
I tried to turn the result of the QE-GPU to the CPU version QE. However,
since the 'xml' format of QE-gpu and regular QE is different, I got a
segmentation fault massage.
H
Dear Thomas,
thank you for your explanation. I am now curious why this does not seem to
effect my VASP calculation but I guess I have to ascribed it to different
implementations of either the dipole correction or how the background is
treated... AS VASP only allows to charge "cubic cells" I guess
On Thu, Jun 28, 2018 at 5:07 PM, DongKyu Lee wrote:
>
> since the 'xml' format of QE-gpu and regular QE is different
>
There are two formats currently, selected at compile time with preprocessng
options -D__OLDXML. Please verify that the GPU and non-GPU code use the
same format.
Paolo
> Dongk
