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<p>Dear Paolo,</p>
<p>I have never tried it, but as far as I know if you set disk_io
='none' for pw.x there will be no data written on the disk, i.e.
density or wavefunctions, and you definitely need them to perform
a projwfc calculation. So simply comment the disk_io line or
change the parameter value to 'low', 'medium' or 'high'. The
description of this input variable can be found in pw.x input
description.</p>
<p>Best regards,<br>
</p>
<pre class="moz-signature" cols="72">Oleksandr Motornyi
PhD
Laboratoire des Solides Irradies
Ecole Polytechnique (Palaiseau, France)</pre>
<div class="moz-cite-prefix">On 02/27/2019 04:56 PM, Paolo Costa
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAEJEa51Fz3q74W=eeZaNXvJA43aBGsf-m6XSq6c2-We+RrggNQ@mail.gmail.com">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">Dear QE users,
<div><br>
</div>
<div>I want to calculate Lodwin partial charges. I
understood that I have to run projwfc to extract the
Lodwin charges. However I got this error:</div>
<div>
<div><br>
</div>
<div>from davcio : error # 10</div>
<div> error while reading from file</div>
<div><br>
</div>
<div>By reading previous posts, this error occurs when
the number of processors used are different from Pw
and projwft calculations. However, I used the same
number of cores.</div>
<div>Any help is highly appreciated.</div>
<div>Thanks.</div>
<div>Here the input file of pw and projwfc:</div>
<div>
<div><br>
</div>
<div>&CONTROL</div>
<div> calculation = "relax"</div>
<div>prefix ='Reactant_ALONE'</div>
<div> forc_conv_thr = 1.0e-03</div>
<div> max_seconds = 1.34369e+14</div>
<div> nstep = 400</div>
<div> pseudo_dir =
"/global/home/pcosta/pseudo"</div>
<div><span style="white-space:pre"> </span>verbosity
='high'</div>
<div>disk_io ='none'</div>
<div> tprnfor = .TRUE.</div>
<div> tstress = .TRUE.</div>
<div>/</div>
<div><br>
</div>
<div>&SYSTEM</div>
<div> a = 3.50000e+01</div>
<div> degauss = 0.10</div>
<div> ecutrho = 1.33000e+02</div>
<div> ecutwfc = 3.2000e+01</div>
<div> lda_plus_u = .FALSE.</div>
<div> ibrav = 1</div>
<div> nat = 31</div>
<div> nspin = 1</div>
<div> ntyp = 6</div>
<div> occupations = "smearing"</div>
<div> smearing = "gaussian"</div>
<div> starting_magnetization(1) = 2.00000e-01</div>
<div>/</div>
<div><br>
</div>
<div>&ELECTRONS</div>
<div> conv_thr = 1.00000e-06</div>
<div> diagonalization = "david"</div>
<div> mixing_beta = 0.2</div>
<div> electron_maxstep = 450</div>
<div> startingpot = "atomic"</div>
<div> startingwfc = "atomic+random"</div>
<div>/</div>
<div><br>
</div>
<div>&IONS</div>
<div> ion_dynamics = "bfgs"</div>
<div><span style="white-space:pre"> </span>trust_radius_min=1e-5</div>
<div>/</div>
<div><br>
</div>
<div>K_POINTS {gamma}</div>
<div><br>
</div>
<div>ATOMIC_SPECIES</div>
<div>B 10.81100 B.pz-n-kjpaw_psl.0.1.UPF</div>
<div>N 14.00674 N.pz-n-kjpaw_psl.0.1.UPF</div>
<div>C 12.01070 C.pz-n-kjpaw_psl.0.1.UPF</div>
<div>H 1.00794 H.pz-kjpaw_psl.0.1.UPF</div>
<div>F 18.99840 F.pz-n-kjpaw_psl.0.1.UPF</div>
<div>Br 79.90400 Br.pz-n-kjpaw_psl.0.2.UPF</div>
<div><br>
</div>
<div>ATOMIC_POSITIONS {angstrom}</div>
<div>B 17.439513804 25.625322834
20.973045091</div>
<div>N 16.882879284 26.046299295
19.588650891</div>
<div>C 17.611417570 26.577761866
18.547638252</div>
<div>C 18.981473543 26.847480834
18.679994501</div>
<div>C 19.627787526 26.552801209
19.889428726</div>
<div>N 18.946313574 25.987021043
20.943865411</div>
<div>C 19.725048002 27.421306063
17.572506985</div>
<div>C 20.966884035 26.898825182
17.199885814</div>
<div>C 19.215753256 28.507049461
16.854272118</div>
<div>C 21.672475010 27.442583578
16.143363528</div>
<div>H 21.355632883 26.025431956
17.736034285</div>
<div>C 19.928670364 29.053299943
15.803815775</div>
<div>H 18.258129871 28.943219988
17.161656267</div>
<div>C 21.158317994 28.523222279
15.442553524</div>
<div>H 22.636034674 27.008532757
15.854570202</div>
<div>H 19.522552264 29.915432507
15.263514196</div>
<div>H 21.720598110 28.955759334
14.608217851</div>
<div>C 16.755699795 26.709363581
17.431198041</div>
<div>C 15.626387791 25.867384471
19.148113264</div>
<div>C 20.961586499 26.780304609
20.296707620</div>
<div>C 19.816776014 25.851045266
21.957660446</div>
<div>F 16.805285541 26.335760829
21.963860569</div>
<div>F 17.299909483 24.267118687
21.135505695</div>
<div>C 15.503982739 26.269192895
17.814655089</div>
<div>C 21.080018363 26.329060350
21.596854814</div>
<div>H 21.734290190 27.249658971
19.687403597</div>
<div>H 21.957537020 26.337873981
22.242787824</div>
<div>H 17.056054376 27.071432630
16.447685129</div>
<div>H 14.590507636 26.219539022
17.222738922</div>
<div>Br 19.337204180 25.130245441
23.585145081</div>
<div>Br 14.294364702 25.162791887
20.209885331</div>
</div>
<div><br>
</div>
<div>
<div>&INPUTPP</div>
<div>prefix="Reactant_ALONE"</div>
<div>outdir="/global/home/pcosta/PdNP"</div>
<div>ngauss=0</div>
<div>degauss=0.0</div>
<div>Emin=-1000</div>
<div>Emax=0</div>
<div>DeltaE=0.005</div>
<div>filpdos="Reactant_alone-proj"</div>
<div>/</div>
</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
-- <br>
<div dir="ltr" class="gmail_signature">
<div dir="ltr">Paolo Costa, Ph.D.
<div>Postdoctoral Researcher</div>
<div>Department of Chemistry and Biomolecular
Sciences</div>
<div>University of Ottawa</div>
<div>10 Marie Curie, Ottawa, ON K1N 6N5, Canada</div>
<div>Room number: DRO 326 (D'Iorio Hall)</div>
</div>
</div>
</div>
</div>
</div>
</div>
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