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<div class="moz-cite-prefix">Dear Adam <br>
<br>
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 . <br>
<br>
It is most likely some problem related to the hdf5 library you are
using ( what version is it ? ) or sometimes the also the
filesystem. <br>
<br>
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.<br>
<br>
regards - Pietro <br>
<br>
<br>
<br>
<br>
<br>
On 03/07/2019 10:43 AM, Michalchuk, Adam wrote:<br>
</div>
<blockquote type="cite"
cite="mid:b06dc0fea59c4381a53bab291e2c9a43@bam.de">
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Emoji", NotoColorEmoji, "Segoe UI Symbol",
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Dear QE community,</p>
<p style="font-family: Calibri, Helvetica, sans-serif,
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<br>
</p>
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EmojiFont, "Apple Color Emoji", "Segoe UI
Emoji", NotoColorEmoji, "Segoe UI Symbol",
"Android Emoji", EmojiSymbols; font-size: 16px;">
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>
<p style="font-family: Calibri, Helvetica, sans-serif,
EmojiFont, "Apple Color Emoji", "Segoe UI
Emoji", NotoColorEmoji, "Segoe UI Symbol",
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<br>
</p>
<p style="font-family: Calibri, Helvetica, sans-serif,
EmojiFont, "Apple Color Emoji", "Segoe UI
Emoji", NotoColorEmoji, "Segoe UI Symbol",
"Android Emoji", EmojiSymbols; font-size: 16px;">
I am simply trying to run a pw.x relax calculation. However,
after the first geometry iteration, QE returns the error</p>
<p style="font-family: Calibri, Helvetica, sans-serif,
EmojiFont, "Apple Color Emoji", "Segoe UI
Emoji", NotoColorEmoji, "Segoe UI Symbol",
"Android Emoji", EmojiSymbols; font-size: 16px;">
<br>
</p>
<p style="font-family: Calibri, Helvetica, sans-serif,
EmojiFont, "Apple Color Emoji", "Segoe UI
Emoji", NotoColorEmoji, "Segoe UI Symbol",
"Android Emoji", EmojiSymbols; font-size: 16px;">
</p>
<div style="font-family: Calibri, Helvetica, sans-serif,
EmojiFont, "Apple Color Emoji", "Segoe UI
Emoji", NotoColorEmoji, "Segoe UI Symbol",
"Android Emoji", EmojiSymbols; font-size: 16px;">
Error in routine write_rhog (1):</div>
<div style="font-family: Calibri, Helvetica, sans-serif,
EmojiFont, "Apple Color Emoji", "Segoe UI
Emoji", NotoColorEmoji, "Segoe UI Symbol",
"Android Emoji", EmojiSymbols; font-size: 16px;">
error opening file
./scratch/fname.save/charge-density.dat</div>
<div style="font-family: Calibri, Helvetica, sans-serif,
EmojiFont, "Apple Color Emoji", "Segoe UI
Emoji", NotoColorEmoji, "Segoe UI Symbol",
"Android Emoji", EmojiSymbols; font-size: 16px;">
<br>
</div>
<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>
<p style="font-family: Calibri, Helvetica, sans-serif,
EmojiFont, "Apple Color Emoji", "Segoe UI
Emoji", NotoColorEmoji, "Segoe UI Symbol",
"Android Emoji", EmojiSymbols; font-size: 16px;">
</p>
<p style="font-family: Calibri, Helvetica, sans-serif,
EmojiFont, "Apple Color Emoji", "Segoe UI
Emoji", NotoColorEmoji, "Segoe UI Symbol",
"Android Emoji", EmojiSymbols; font-size: 16px;">
<br>
</p>
<p style="font-family: Calibri, Helvetica, sans-serif,
EmojiFont, "Apple Color Emoji", "Segoe UI
Emoji", NotoColorEmoji, "Segoe UI Symbol",
"Android Emoji", EmojiSymbols; font-size: 16px;">
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>
<p style="font-family: Calibri, Helvetica, sans-serif,
EmojiFont, "Apple Color Emoji", "Segoe UI
Emoji", NotoColorEmoji, "Segoe UI Symbol",
"Android Emoji", EmojiSymbols; font-size: 16px;">
<br>
</p>
<p style="font-family: Calibri, Helvetica, sans-serif,
EmojiFont, "Apple Color Emoji", "Segoe UI
Emoji", NotoColorEmoji, "Segoe UI Symbol",
"Android Emoji", EmojiSymbols; font-size: 16px;">
There is nothing particularly fancy about the input, which is
below.</p>
<p style="font-family: Calibri, Helvetica, sans-serif,
EmojiFont, "Apple Color Emoji", "Segoe UI
Emoji", NotoColorEmoji, "Segoe UI Symbol",
"Android Emoji", EmojiSymbols; font-size: 16px;">
<br>
</p>
<p style="font-family: Calibri, Helvetica, sans-serif,
EmojiFont, "Apple Color Emoji", "Segoe UI
Emoji", NotoColorEmoji, "Segoe UI Symbol",
"Android Emoji", EmojiSymbols; font-size: 16px;">
All best and many thanks,</p>
<p style="font-family: Calibri, Helvetica, sans-serif,
EmojiFont, "Apple Color Emoji", "Segoe UI
Emoji", NotoColorEmoji, "Segoe UI Symbol",
"Android Emoji", EmojiSymbols; font-size: 16px;">
Adam</p>
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<br>
</p>
<p style="font-family: Calibri, Helvetica, sans-serif,
EmojiFont, "Apple Color Emoji", "Segoe UI
Emoji", NotoColorEmoji, "Segoe UI Symbol",
"Android Emoji", EmojiSymbols; font-size: 16px;">
<br>
</p>
<p style="font-family: Calibri, Helvetica, sans-serif,
EmojiFont, "Apple Color Emoji", "Segoe UI
Emoji", NotoColorEmoji, "Segoe UI Symbol",
"Android Emoji", EmojiSymbols; font-size: 16px;">
</p>
<div style="font-family: Calibri, Helvetica, sans-serif,
EmojiFont, "Apple Color Emoji", "Segoe UI
Emoji", NotoColorEmoji, "Segoe UI Symbol",
"Android Emoji", EmojiSymbols; font-size: 16px;">
&CONTROL</div>
<div style="font-family: Calibri, Helvetica, sans-serif,
EmojiFont, "Apple Color Emoji", "Segoe UI
Emoji", NotoColorEmoji, "Segoe UI Symbol",
"Android Emoji", EmojiSymbols; font-size: 16px;">
control = 'relax'</div>
<div style="font-family: Calibri, Helvetica, sans-serif,
EmojiFont, "Apple Color Emoji", "Segoe UI
Emoji", NotoColorEmoji, "Segoe UI Symbol",
"Android Emoji", EmojiSymbols; font-size: 16px;">
outdir = './scratch/'</div>
<div style="font-family: Calibri, Helvetica, sans-serif,
EmojiFont, "Apple Color Emoji", "Segoe UI
Emoji", NotoColorEmoji, "Segoe UI Symbol",
"Android Emoji", EmojiSymbols; font-size: 16px;">
pseudo_dir= <span style="font-size: 12pt;">'/QE/pseudopotentials/'</span></div>
<div style="font-family: Calibri, Helvetica, sans-serif,
EmojiFont, "Apple Color Emoji", "Segoe UI
Emoji", NotoColorEmoji, "Segoe UI Symbol",
"Android Emoji", EmojiSymbols; font-size: 16px;">
prefix = 'comp1'</div>
<div style="font-family: Calibri, Helvetica, sans-serif,
EmojiFont, "Apple Color Emoji", "Segoe UI
Emoji", NotoColorEmoji, "Segoe UI Symbol",
"Android Emoji", EmojiSymbols; font-size: 16px;">
verbosity = 'default'</div>
<div style="font-family: Calibri, Helvetica, sans-serif,
EmojiFont, "Apple Color Emoji", "Segoe UI
Emoji", NotoColorEmoji, "Segoe UI Symbol",
"Android Emoji", EmojiSymbols; font-size: 16px;">
etot_conv_thr = 0.0001</div>
<div style="font-family: Calibri, Helvetica, sans-serif,
EmojiFont, "Apple Color Emoji", "Segoe UI
Emoji", NotoColorEmoji, "Segoe UI Symbol",
"Android Emoji", EmojiSymbols; font-size: 16px;">
forc_conv_thr = 0.001</div>
<div style="font-family: Calibri, Helvetica, sans-serif,
EmojiFont, "Apple Color Emoji", "Segoe UI
Emoji", NotoColorEmoji, "Segoe UI Symbol",
"Android Emoji", EmojiSymbols; font-size: 16px;">
nstep = 400</div>
<div style="font-family: Calibri, Helvetica, sans-serif,
EmojiFont, "Apple Color Emoji", "Segoe UI
Emoji", NotoColorEmoji, "Segoe UI Symbol",
"Android Emoji", EmojiSymbols; font-size: 16px;">
tstress = .true.</div>
<div style="font-family: Calibri, Helvetica, sans-serif,
EmojiFont, "Apple Color Emoji", "Segoe UI
Emoji", NotoColorEmoji, "Segoe UI Symbol",
"Android Emoji", EmojiSymbols; font-size: 16px;">
tprnfor = .true.</div>
<div style="font-family: Calibri, Helvetica, sans-serif,
EmojiFont, "Apple Color Emoji", "Segoe UI
Emoji", NotoColorEmoji, "Segoe UI Symbol",
"Android Emoji", EmojiSymbols; font-size: 16px;">
/</div>
<div style="font-family: Calibri, Helvetica, sans-serif,
EmojiFont, "Apple Color Emoji", "Segoe UI
Emoji", NotoColorEmoji, "Segoe UI Symbol",
"Android Emoji", EmojiSymbols; font-size: 16px;">
&SYSTEM</div>
<div style="font-family: Calibri, Helvetica, sans-serif,
EmojiFont, "Apple Color Emoji", "Segoe UI
Emoji", NotoColorEmoji, "Segoe UI Symbol",
"Android Emoji", EmojiSymbols; font-size: 16px;">
ibrav = 0</div>
<div style="font-family: Calibri, Helvetica, sans-serif,
EmojiFont, "Apple Color Emoji", "Segoe UI
Emoji", NotoColorEmoji, "Segoe UI Symbol",
"Android Emoji", EmojiSymbols; font-size: 16px;">
nat = 50</div>
<div style="font-family: Calibri, Helvetica, sans-serif,
EmojiFont, "Apple Color Emoji", "Segoe UI
Emoji", NotoColorEmoji, "Segoe UI Symbol",
"Android Emoji", EmojiSymbols; font-size: 16px;">
ntyp = 5</div>
<div style="font-family: Calibri, Helvetica, sans-serif,
EmojiFont, "Apple Color Emoji", "Segoe UI
Emoji", NotoColorEmoji, "Segoe UI Symbol",
"Android Emoji", EmojiSymbols; font-size: 16px;">
ecutwfc = 40</div>
<div style="font-family: Calibri, Helvetica, sans-serif,
EmojiFont, "Apple Color Emoji", "Segoe UI
Emoji", NotoColorEmoji, "Segoe UI Symbol",
"Android Emoji", EmojiSymbols; font-size: 16px;">
<span style="font-size: 12pt;"> input_dft
= 'pbe'</span><br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif,
EmojiFont, "Apple Color Emoji", "Segoe UI
Emoji", NotoColorEmoji, "Segoe UI Symbol",
"Android Emoji", EmojiSymbols; font-size: 16px;">
vdw_corr = 'dft-d'</div>
<div style="font-family: Calibri, Helvetica, sans-serif,
EmojiFont, "Apple Color Emoji", "Segoe UI
Emoji", NotoColorEmoji, "Segoe UI Symbol",
"Android Emoji", EmojiSymbols; font-size: 16px;">
/</div>
<div style="font-family: Calibri, Helvetica, sans-serif,
EmojiFont, "Apple Color Emoji", "Segoe UI
Emoji", NotoColorEmoji, "Segoe UI Symbol",
"Android Emoji", EmojiSymbols; font-size: 16px;">
&ELECTRONS</div>
<div style="font-family: Calibri, Helvetica, sans-serif,
EmojiFont, "Apple Color Emoji", "Segoe UI
Emoji", NotoColorEmoji, "Segoe UI Symbol",
"Android Emoji", EmojiSymbols; font-size: 16px;">
electron_maxstep = 200</div>
<div style="font-family: Calibri, Helvetica, sans-serif,
EmojiFont, "Apple Color Emoji", "Segoe UI
Emoji", NotoColorEmoji, "Segoe UI Symbol",
"Android Emoji", EmojiSymbols; font-size: 16px;">
conv_thr = 1.0D-8</div>
<div style="font-family: Calibri, Helvetica, sans-serif,
EmojiFont, "Apple Color Emoji", "Segoe UI
Emoji", NotoColorEmoji, "Segoe UI Symbol",
"Android Emoji", EmojiSymbols; font-size: 16px;">
/</div>
<div style="font-family: Calibri, Helvetica, sans-serif,
EmojiFont, "Apple Color Emoji", "Segoe UI
Emoji", NotoColorEmoji, "Segoe UI Symbol",
"Android Emoji", EmojiSymbols; font-size: 16px;">
&IONS</div>
<div style="font-family: Calibri, Helvetica, sans-serif,
EmojiFont, "Apple Color Emoji", "Segoe UI
Emoji", NotoColorEmoji, "Segoe UI Symbol",
"Android Emoji", EmojiSymbols; font-size: 16px;">
ion_dynamics = 'bfgs'</div>
<div style="font-family: Calibri, Helvetica, sans-serif,
EmojiFont, "Apple Color Emoji", "Segoe UI
Emoji", NotoColorEmoji, "Segoe UI Symbol",
"Android Emoji", EmojiSymbols; font-size: 16px;">
/</div>
<div style="font-family: Calibri, Helvetica, sans-serif,
EmojiFont, "Apple Color Emoji", "Segoe UI
Emoji", NotoColorEmoji, "Segoe UI Symbol",
"Android Emoji", EmojiSymbols; font-size: 16px;">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif,
EmojiFont, "Apple Color Emoji", "Segoe UI
Emoji", NotoColorEmoji, "Segoe UI Symbol",
"Android Emoji", EmojiSymbols; font-size: 16px;">
</div>
<div style="font-family: Calibri, Helvetica, sans-serif,
EmojiFont, "Apple Color Emoji", "Segoe UI
Emoji", NotoColorEmoji, "Segoe UI Symbol",
"Android Emoji", EmojiSymbols; font-size: 16px;">
<br>
</div>
<p style="font-family: Calibri, Helvetica, sans-serif,
EmojiFont, "Apple Color Emoji", "Segoe UI
Emoji", NotoColorEmoji, "Segoe UI Symbol",
"Android Emoji", EmojiSymbols; font-size: 16px;">
</p>
<p style="font-family: Calibri, Helvetica, sans-serif,
EmojiFont, "Apple Color Emoji", "Segoe UI
Emoji", NotoColorEmoji, "Segoe UI Symbol",
"Android Emoji", EmojiSymbols; font-size: 16px;">
<br>
</p>
<p style="font-family: Calibri, Helvetica, sans-serif,
EmojiFont, "Apple Color Emoji", "Segoe UI
Emoji", NotoColorEmoji, "Segoe UI Symbol",
"Android Emoji", EmojiSymbols; font-size: 16px;">
<br>
</p>
<p style="font-family: Calibri, Helvetica, sans-serif,
EmojiFont, "Apple Color Emoji", "Segoe UI
Emoji", NotoColorEmoji, "Segoe UI Symbol",
"Android Emoji", EmojiSymbols; font-size: 16px;">
---- The output then runs normally until </p>
<p style="font-family: Calibri, Helvetica, sans-serif,
EmojiFont, "Apple Color Emoji", "Segoe UI
Emoji", NotoColorEmoji, "Segoe UI Symbol",
"Android Emoji", EmojiSymbols; font-size: 16px;">
<br>
</p>
<p style="font-family: Calibri, Helvetica, sans-serif,
EmojiFont, "Apple Color Emoji", "Segoe UI
Emoji", NotoColorEmoji, "Segoe UI Symbol",
"Android Emoji", EmojiSymbols; font-size: 16px;">
</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>
<div><br>
</div>
<br>
<p style="font-family: Calibri, Helvetica, sans-serif,
EmojiFont, "Apple Color Emoji", "Segoe UI
Emoji", NotoColorEmoji, "Segoe UI Symbol",
"Android Emoji", EmojiSymbols; font-size: 16px;">
<br>
</p>
<p style="font-family: Calibri, Helvetica, sans-serif,
EmojiFont, "Apple Color Emoji", "Segoe UI
Emoji", NotoColorEmoji, "Segoe UI Symbol",
"Android Emoji", EmojiSymbols; font-size: 16px;">
---</p>
<p style="font-family: Calibri, Helvetica, sans-serif,
EmojiFont, "Apple Color Emoji", "Segoe UI
Emoji", NotoColorEmoji, "Segoe UI Symbol",
"Android Emoji", EmojiSymbols; font-size: 16px;">
A Michalchuk</p>
<p style="font-family: Calibri, Helvetica, sans-serif,
EmojiFont, "Apple Color Emoji", "Segoe UI
Emoji", NotoColorEmoji, "Segoe UI Symbol",
"Android Emoji", EmojiSymbols; font-size: 16px;">
BAM Federal Institute for Materials Research, Berlin, Germany</p>
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