[QE-users] error while writing from file

Marx non besttutorinla at gmail.com
Sat Aug 1 00:44:09 CEST 2020


Hello

I’m trying to perform phonon calculation dispersion on MOSSE (janus).
VC relax and SCF ran fine. when I tried running the next step which is the Ph.x ask to get the dynamical matrices I kept getting error below although I tried changing many things. anyone who knows and or have seen this can you please help I appreciate it
Thanks
Marx
Physics PhD Student at RPI.

Error:
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine davcio (10):
     error while writing from file "/pylon5/mr5phsp/aklm/mos2/outdir/mosse.wfc19"
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...

Input file:
 &inputph
recover = .true.
prefix='mosse', ! must be the same than scf calculation
outdir='./outdir',
ldisp=.true.      ! when true the calculation is on a grid
nq1=6,     ! uniform q-point grid along x
nq2=6,     ! uniform q-point grid along y
nq3=1,      ! uniform q-point grid along z
tr2_ph=1.0d-19,   ! the threshold
fildyn='mosse.dyn',       ! name of output file
/

Run File:

#!/bin/bash
#SBATCH -p RM
#SBATCH -J mosse
#SBATCH -N 1
#SBATCH --ntasks-per-node=28
#SBATCH -t 24:00:00
#SBATCH -e std_err.txt
#SBATCH --export=ALL
#SBATCH -A mr5phsp

cd $SLURM_SUBMIT_DIR

module load QuantumEspresso/6.4.1

#    mpirun -np 56 pw.x -inp scf.input > scf.out
     mpirun -np 28  ph.x -inp ph.input > ph.out
#   mpirun -np 28 q2r.x -inp q2r.input > q2r.out
#   mpirun -np 28 matdyn.x -inp matdyn.input > matdyn.out
#    mpirun -np 28 dynmat.x -inp mos2.dynmat.in > mos2.dynmat.out


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20200731/42fea667/attachment.html>


More information about the users mailing list