Dear QE community,
Apologies if this is a silly question, but I cannot figure out what is going on
here. We have a new installation of QE v.6.3 on our HPC cluster, which I
presume has been installed using HDF5 support.
I am simply trying to run a pw.x relax calculation. However, after the first
geometry iteration, QE returns the error
Error in routine write_rhog (1):
error opening file ./scratch/fname.save/charge-density.dat
Indeed, charge-density.dat is not present, but instead charge-density.hdf5 is
written (although is empty..). There is no issue with available space in the
scratch folder.
I've tried to hunt the documentation and forum, but can't seem to find anything
on this - any help would be very much appreciated.
There is nothing particularly fancy about the input, which is below.
All best and many thanks,
Adam
&CONTROL
control = 'relax'
outdir = './scratch/'
pseudo_dir= '/QE/pseudopotentials/'
prefix = 'comp1'
verbosity = 'default'
etot_conv_thr = 0.0001
forc_conv_thr = 0.001
nstep = 400
tstress = .true.
tprnfor = .true.
/
&SYSTEM
ibrav = 0
nat = 50
ntyp = 5
ecutwfc = 40
input_dft = 'pbe'
vdw_corr = 'dft-d'
/
&ELECTRONS
electron_maxstep = 200
conv_thr = 1.0D-8
/
&IONS
ion_dynamics = 'bfgs'
/
---- The output then runs normally until
highest occupied level (ev): 2.2793
! total energy = -1040.37624073 Ry
Harris-Foulkes estimate = -1040.37624075 Ry
estimated scf accuracy < 0.00000003 Ry
The total energy is the sum of the following terms:
one-electron contribution = -662.60781875 Ry
hartree contribution = 438.31376529 Ry
xc contribution = -332.44587459 Ry
ewald contribution = -483.29494628 Ry
Dispersion Correction = -0.34136640 Ry
convergence has been achieved in 11 iterations
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine write_rhog (1):
error opening file ./scratch/cordpoly.save/charge-density.dat
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
---
A Michalchuk
BAM Federal Institute for Materials Research, Berlin, Germany
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