Dear QE Community Members,
I am trying to run Program PWSCF v.6.7MaX on the XSEDE Comet cluster with the
given configuration[1]
But the code is exiting with an error[2].
Can anybody please help to find out how to fix it if it is not a machine-error?
Thank you.
[1]
#SBATCH --nodes=1
#SBATCH --
A LDOS calculation should take more or less the same time as the
calculation of the charge density, plus reading, wroting, etc.. I just
tried and it took half an hour on 18 processors (CPU cores, not GPUs)
Paolo
On Wed, Mar 17, 2021 at 5:26 PM Lenz Fiedler wrote:
> Dear Professor Giannozzi,
>
>
On Sun, Mar 21, 2021 at 2:54 PM Mohammad Moaddeli <
mohammad.moadd...@gmail.com> wrote:
> *Although convergence is achieved, some zero numbers are printed at the
> end:*
>
>
> =--=
>JOB DONE.
>
> =
*Dear all,*
*I am trying to relax a structure by means of CPMD. So, in the first step,
I ran the following input using cp.x in order to relax electrons to the
ground state:*
*=*
&control
calculation = 'cp'
restart_mode = 'from_scratch'
p
Please provide inputs also for scf and nscf calculations, information on QE
version and execution mode.
On Fri, Mar 19, 2021 at 8:14 AM Savy B wrote:
> Hello QE users!!
>
> I am trying to found a dos output of a structure. I have used K_POINTS
> (automatic) 4 4 4 0 0 0 for both scf and nscf calc
Dear Mayank Dotiyal
AFAIK epsilon.x works only with norm-conserving pseudopotentials.
HTH
Giuseppe
Quoting Mayank Dotiyal :
Dear QE users,
I am a new user of QE and I have been trying to calculate the dielectric
function of Silicon using the *epsilon.x. *I am using PAW type
pseudopotential a
Dear QE users,
I am a new user of QE and I have been trying to calculate the dielectric
function of Silicon using the *epsilon.x. *I am using PAW type
pseudopotential and PBE functional.
I ran an SCF and an NSCF calculation with nosym =.true., and noinv =.true.,
and then using the outdirectory of
