Dear Adam
As for the puzzling error message sorry, it is just that the error
message is shared with the default code so prints out the wrong file
name, but it is actually complaining about some issue occurred while
opening charge-density.hdf5 .
It is most likely some problem related to the hdf5 library you are using
( what version is it ? ) or sometimes the also the filesystem.
If you comment line 154 of Modules/qeh5_module.f90 the hdf5 library
will print out its own error messages and could give more information
about the issue.
regards - Pietro
On 03/07/2019 10:43 AM, Michalchuk, Adam wrote:
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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