Dear Davide,
> 2) as you can imagine no it is not a molecule. If the problem is due to the
> cell parameters being not orthorhombic I might consider to run on a cluster.
If the system is not a molecule, or more generally is not a *finite system*
which can be placed in the center of the
Dear Davide
I'm working on a large MOF too. There are 8 "molecular" units in my
cristallographic unit cell, 180 atoms for each molecule, so *no way*
to simulate the whole crystal cell. But learning from quantum chemists
(;-)) I've embedded a single unit in a cubic cell and I've used the
Dear Iurii
Thanks for answering
1) MOF is a metal organic framework, namely an hybrid crystalline material
alternating inorganic node with organic ligand
2) as you can imagine no it is not a molecule. If the problem is due to the
cell parameters being not orthorhombic I might consider to run
Dear Davide,
> Dear all
> When I try to calculate the charge response using turbo_lanczos.x. I obtain
> this error:
> Error in routine lr_read_wfc (1): This type of the supercell is not
> supported
Actually this message comes from the routine "shift_d0psi" in TDDFPT/src, and
not
Dear all
When I try to calculate the charge response using turbo_lanczos.x. I obtain
this error:
Error in routine lr_read_wfc (1): This type of the supercell is not
supported
This is my input:
_input
prefix = "pwscf",
outdir = './',
restart_step = 250,
restart =
