Dear all
Thank you for your help last time. I am trying to use Koopmans package in
QE7.2, however, I meet an error which I don't know how to deal with.
The program shows error:
Error in routine fft_type_set (6):
there are processes with no planes. Use pencil decomposition (-pd .true.)
Dear Zongyi Wang - this below from Edward Linscott:
To resolve this issue, decrease the total number of nodes allocated to
this job; 128 is excessive. (We plan to make the workflow deal more
intelligently with cases such as these -- see e.g.
https://github.com/epfl-theos/koopmans/issues/196
Dear Sir/Madam,
After generating k points grid with open_grid.x, when i do pw2wan, i
encounter an error like
numk= 144 iknum= 38
%%
Error in routine pw2wannier90 (144):
Wrong number of k-poi
Hi All,
I am very new to DFT calculations and Quantum Espresso. I am using the
Quantum Mobile Aiida Quantum Espresso distribution to perform scf DFT-D3
calculations for ROY structures, however the energy I am getting is very
low (~-4 eV). The parameters file for the calculation is the followi
Hi Nikos,
energies are relative, so nothing wrong in principle. But you cannot do
anything meaningful if you do not study first materials simulations and
electronic-structure methods, and try out some simple cases.
A few pointers:
https://www.materialscloud.org/learn/sections/VNL7RL/a-gen
After generating k points grid with open_grid.x, when i do pw2wan, i
encounter an error like
numk= 144 iknum= 38
This could happen if the list of k-points that you provide to
"wannier90.x -pp" is not the same that was produced by open_grid.x
Did you copy the list of k-poi
