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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