[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
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