<div dir="ltr"><div>This kind of errors has been reported many times, but seldom in a way that could be reproduced. In some old versions there could be some conditions leading to such error, but I am quite sure that this was fixed and cannot happen any longer in recent versions</div><div><br></div><div>Paolo<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Feb 28, 2019 at 5:32 PM Paolo Costa <<a href="mailto:paolo.costa85@gmail.com">paolo.costa85@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><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-wrap"> </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-wrap"> </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><div><br></div>-- <br><div dir="ltr" class="gmail-m_-2517452929493732206gmail_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>
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