Dear Paolo Giannozzi
sorry I mean 5.0.2
tahks
> From: paolo.gianno...@uniud.it
> To: pw_forum@pwscf.org
> Date: Sat, 18 Oct 2014 17:01:46 +0200
> Subject: Re: [Pw_forum] wrong representation
>
> On Sat, 2014-10-18 at 17:01 +0300, Alwaleed Adllan wrote:
> >
> > I am running Phonon calculation fo
On Sat, 2014-10-18 at 17:01 +0300, Alwaleed Adllan wrote:
>
> I am running Phonon calculation for BaF2 324 atoms simple cubic
> supercell. I got this error
> "Error in routine set_irr_sym_new (8122):
> wrong representation"
> using quantum espresso-5.2
nonexistent version
P.
>
> the sa
Dear quantum espresso group
I am running Phonon calculation for BaF2 324 atoms simple cubic supercell
I got this error
"Error in routine set_irr_sym_new (8122):
wrong representation"
using quantum espresso-5.2
the same calculation is running for scf without any error
any help
Regards
Al
Dear PWscf user,
Is it possible to plot projected density of states (or wave function
character) of each band (* not in continous energy scale*) on each orbital
and sites ?
Thanks in advance,
Kapildeb Dolui,
Research Fellow,
National University Singapore.
__
Dear Barnali Bhattacharya
You should definitely use yambo. GWL calculates the GW eigenvalues
("quasiparticles"), but (afaik) does not still perform Bethe-Salpeter
calculations. See the yambo site for examples of such calculations.
HTH
Giuseppe
Giuseppe Mattioli
ISM-CNR
Italy
Quoting Barnali
Dear Paolo Giannozzi,
Thanks for your reply and useful files. I have used 'vdw-df' to correct to
PBE functional in bilayer graphene, and get
good results (3.40 angstrom). Some tips should be noted. One should not provide
a primitive structure with large deviation
from equilibrium, e.g, 5.0 an
