I'm calculating quasiparticle corrections to DFT band structure for a 2D semiconductor and I'm using Yambo 5.1.
At the moment I'm studying convergence of the gap at Γ with respect to BndsRnXp and NGsBlkXp, but before that I'm trying to do a test calculation with the input gw_ppa.in here attached. The problem I run into is that the calculation stops at some point during the Dyson equation (I'm using Newton solver) with no errors in the report or in the log. I'm using slurm to run the calculation and the only errors I find are in the job.out file. This is how I run the job
Code: Select all
#! /bin/bash
#SBATCH --ntasks-per-node=16
#SBATCH --cpus-per-task=1
#SBATCH -o gw_ppa_jobcm.out
#SBATCH --job-name='gw_ppa_test'
mpirun -np $SLURM_NTASKS ~/Software/yambo-5.1.0/bin/yambo -F gw_ppa.in -J gw_ppa_test
=================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 15 PID 1411080 RUNNING AT cm01
= KILLED BY SIGNAL: 9 (Killed)
=================================================================================
Any help for this issue would be really appreciated. Thank you,
Matteo