[QE-users] PW.X error HDF5?

[Michalchuk, Adam]

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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