Dear Krishnendu,
if you want to know what the grids are (those appearing in the header of
the table) check this message from Stefano de Gironcoli:
https://lists.quantum-espresso.org/pipermail/developers/2017-November/001783.html
The second keyword in that table is "sticks", which concerns with the
way the data is distributed among multiple processes in order to perform
a parallel FFT. This presentation, again by Prof. de Gironcoli, will
explain how that works:
https://www.youtube.com/watch?v=YqYdu1aVi-o
With these information and the details of your input file (ecutwfc,
ecutrho and the lattice) you should be able to roughly predict the
number of G-vectors of the various grids of your plane wave expansion.
Predicting the number of sticks is slightly more complicated and, in my
opinion, it's quite pointless.
Best wishes,
Pietro
---
Pietro Bonfà
Università di Parma
On 11/29/22 12:56, KRISHNENDU MUKHERJEE wrote:
How many G-vectors are required to describe a plane-wave ?
It will be very helpful if I could understand the following part of the
output that I am getting almost in the beginning.
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 6181 3093 885 364637 128843 20341
Thank you,
Regards,
Krishnendu
------------------------------------------------------------------------------------------------------------------------------------------
Actually, all the coefficients of all the wavefunctions AT A GIVEN K
POINT: there is one wavefunction file per k point.
Paolo
On 11/28/22 14:07, Riccardo Piombo uniroma1 via users wrote:
/So in a single file QE stores ALL the coefficients of ALL the wfcs? />//>/Is it correct?
/>//>//>/Thanks for your help, />//>/Riccardo Piombo />//
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