[QE-users] PW.X error HDF5?

[Pietro Davide Delugas]

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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