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Dear QE community,</p>
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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.</p>
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I am simply trying to run a pw.x relax calculation. However, after the first geometry iteration, QE returns the error</p>
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Error in routine write_rhog (1):</div>
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error opening file ./scratch/fname.save/charge-density.dat</div>
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<br>
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<span style="font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;">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. </span>
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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.</p>
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There is nothing particularly fancy about the input, which is below.</p>
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All best and many thanks,</p>
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Adam</p>
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&CONTROL</div>
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control = 'relax'</div>
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outdir = './scratch/'</div>
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pseudo_dir= <span style="font-size: 12pt;">'/QE/pseudopotentials/'</span></div>
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prefix = 'comp1'</div>
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verbosity = 'default'</div>
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etot_conv_thr = 0.0001</div>
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forc_conv_thr = 0.001</div>
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nstep = 400</div>
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tstress = .true.</div>
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tprnfor = .true.</div>
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/</div>
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&SYSTEM</div>
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ibrav = 0</div>
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nat = 50</div>
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ntyp = 5</div>
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ecutwfc = 40</div>
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<span style="font-size: 12pt;"> input_dft = 'pbe'</span><br>
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vdw_corr = 'dft-d'</div>
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/</div>
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&ELECTRONS</div>
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electron_maxstep = 200</div>
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conv_thr = 1.0D-8</div>
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/</div>
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&IONS</div>
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ion_dynamics = 'bfgs'</div>
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/</div>
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---- The output then runs normally until </p>
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</p>
<div> highest occupied level (ev): 2.2793</div>
<div><br>
</div>
<div>! total energy = -1040.37624073 Ry</div>
<div> Harris-Foulkes estimate = -1040.37624075 Ry</div>
<div> estimated scf accuracy < 0.00000003 Ry</div>
<div><br>
</div>
<div> The total energy is the sum of the following terms:</div>
<div><br>
</div>
<div> one-electron contribution = -662.60781875 Ry</div>
<div> hartree contribution = 438.31376529 Ry</div>
<div> xc contribution = -332.44587459 Ry</div>
<div> ewald contribution = -483.29494628 Ry</div>
<div> Dispersion Correction = -0.34136640 Ry</div>
<div><br>
</div>
<div> convergence has been achieved in 11 iterations</div>
<div><br>
</div>
<div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
<div> Error in routine write_rhog (1):</div>
<div> error opening file ./scratch/cordpoly.save/charge-density.dat</div>
<div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
<div><br>
</div>
<div> stopping ...</div>
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---</p>
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A Michalchuk</p>
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BAM Federal Institute for Materials Research, Berlin, Germany</p>
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