On 09/09/2024 14:49, erik.schulth...@dlr.de wrote:
But, similarly, why would one calculate the G=0 limit of V(r) + Z erf(r)/r?
One would not: it is useless. The correct G=0 limit is computed instead
This comment in the source code
... is just a reminder of what I just wrote, in case one is
Dear all,
I'm currently trying to calculate the 'scf' of a supercell with 100 atom using
the k-points of 2*2*1.
My CPU is single node, 36 cores with a dual channel configuration, and
the memory capacity is sufficiently ample.
How should I set the parallel parameters for submitting tasks to save t
On 2024-09-08 01:32, Bhargab Kakati wrote:
Dear Omar A. Ashour,
Thank you so much for your detailed guidance to tackle the issue. I
will take a step back and re-implement the input parameters as per
your suggestions and try to run the calculation again.
Regards,
Bhargab
On 8 Sept 2024 1:20 am,
Hi Paolo,
Hi everyone,
I have a follow-up question about the G=0 limit of the local pseudopotential.
You wrote:
> 2. The local potential V(r) behaves as -Ze^2/r for large r, making direct
> computation of V(G) problematic. One removes the long-range behavior by
> adding to V(r) a function f(r)=Z
