[QE-users] Error Message while performing SCF.in

[Md. Jahid Hasan Sagor]

HI Chiara Cignarella,

Thank you for your response and time. I am running it on cluster and the
job file I submitted as following
%%%%%%%%%%%%%
#!/usr/bin/env bash
#SBATCH --job-name=hasanjob
#SBATCH --nodes=1                       # node count
#SBATCH --ntasks-per-node=1         # number of tasks per node
#SBATCH --cpus-per-task=24            # cpu-cores per task (>1 if
multi-threaded tasks)
#SBATCH --mem-per-cpu=5gb                    # Job memory request
#SBATCH --time=600:00:00               # Time limit hrs:min:sec
#SBATCH --output=sdc.txt              # Standard output and error log
#SBATCH --partition=epyc             # MOAB/Torque called these queues

module unload mvapich2
module load mvapich2-intel/2.3.5
module load quantum-espresso

pw.x < scf.in > scf.out

%%%%%%%%%%%%%%%%%%%


Please let me know if you find any mistakes.

Thank you

Best
Md Jahid Hasan

On Wed, Jun 21, 2023 at 4:05 AM Cignarella Chiara via users <
users at lists.quantum-espresso.org> wrote:

> Dear Jahid,
>
>
> this doesn't seems an error due to the input file, which look's good. It
> seems more a problem of the modules/compilers. Are you running on a
> cluster? Did you load all the necessary modules before (the same ones you
> use to compile Quantum Espresso)?
>
>
>
> Best
>
> Chiara Cignarella
>
> THEOS, EPFL Lausanne
>
> Switzerland
> ------------------------------
> *Da:* users <users-bounces at lists.quantum-espresso.org> per conto di Md.
> Jahid Hasan Sagor <md.sagor at maine.edu>
> *Inviato:* mercoledì 21 giugno 2023 00:44:38
> *A:* Quantum ESPRESSO users Forum
> *Oggetto:* [QE-users] Error Message while performing SCF.in
>
> Hi,
>
> Can anyone please help to identify why I am getting an error message while
> running the scf.in (GaAs)? sdc.txt attached here is the error message.
> And scf.in is also attached here. I couldn't find my mistakes to prepare
> the scf.in. Your help is much appreciated.
>
> Best
> Md Jahid Hasan
> Mechanical Engineering
> University of Maine, USA
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