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
Paolo On Thu, Feb 28, 2019 at 5:32 PM Paolo Costa <[email protected]> wrote: > Dear QE users, > > 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: > > from davcio : error # 10 > error while reading from file > > 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. > Any help is highly appreciated. > Thanks. > Here the input file of pw and projwfc: > > &CONTROL > calculation = "relax" > prefix ='Reactant_ALONE' > forc_conv_thr = 1.0e-03 > max_seconds = 1.34369e+14 > nstep = 400 > pseudo_dir = "/global/home/pcosta/pseudo" > verbosity ='high' > disk_io ='none' > tprnfor = .TRUE. > tstress = .TRUE. > / > > &SYSTEM > a = 3.50000e+01 > degauss = 0.10 > ecutrho = 1.33000e+02 > ecutwfc = 3.2000e+01 > lda_plus_u = .FALSE. > ibrav = 1 > nat = 31 > nspin = 1 > ntyp = 6 > occupations = "smearing" > smearing = "gaussian" > starting_magnetization(1) = 2.00000e-01 > / > > &ELECTRONS > conv_thr = 1.00000e-06 > diagonalization = "david" > mixing_beta = 0.2 > electron_maxstep = 450 > startingpot = "atomic" > startingwfc = "atomic+random" > / > > &IONS > ion_dynamics = "bfgs" > trust_radius_min=1e-5 > / > > K_POINTS {gamma} > > ATOMIC_SPECIES > B 10.81100 B.pz-n-kjpaw_psl.0.1.UPF > N 14.00674 N.pz-n-kjpaw_psl.0.1.UPF > C 12.01070 C.pz-n-kjpaw_psl.0.1.UPF > H 1.00794 H.pz-kjpaw_psl.0.1.UPF > F 18.99840 F.pz-n-kjpaw_psl.0.1.UPF > Br 79.90400 Br.pz-n-kjpaw_psl.0.2.UPF > > ATOMIC_POSITIONS {angstrom} > B 17.439513804 25.625322834 20.973045091 > N 16.882879284 26.046299295 19.588650891 > C 17.611417570 26.577761866 18.547638252 > C 18.981473543 26.847480834 18.679994501 > C 19.627787526 26.552801209 19.889428726 > N 18.946313574 25.987021043 20.943865411 > C 19.725048002 27.421306063 17.572506985 > C 20.966884035 26.898825182 17.199885814 > C 19.215753256 28.507049461 16.854272118 > C 21.672475010 27.442583578 16.143363528 > H 21.355632883 26.025431956 17.736034285 > C 19.928670364 29.053299943 15.803815775 > H 18.258129871 28.943219988 17.161656267 > C 21.158317994 28.523222279 15.442553524 > H 22.636034674 27.008532757 15.854570202 > H 19.522552264 29.915432507 15.263514196 > H 21.720598110 28.955759334 14.608217851 > C 16.755699795 26.709363581 17.431198041 > C 15.626387791 25.867384471 19.148113264 > C 20.961586499 26.780304609 20.296707620 > C 19.816776014 25.851045266 21.957660446 > F 16.805285541 26.335760829 21.963860569 > F 17.299909483 24.267118687 21.135505695 > C 15.503982739 26.269192895 17.814655089 > C 21.080018363 26.329060350 21.596854814 > H 21.734290190 27.249658971 19.687403597 > H 21.957537020 26.337873981 22.242787824 > H 17.056054376 27.071432630 16.447685129 > H 14.590507636 26.219539022 17.222738922 > Br 19.337204180 25.130245441 23.585145081 > Br 14.294364702 25.162791887 20.209885331 > > &INPUTPP > prefix="Reactant_ALONE" > outdir="/global/home/pcosta/PdNP" > ngauss=0 > degauss=0.0 > Emin=-1000 > Emax=0 > DeltaE=0.005 > filpdos="Reactant_alone-proj" > / > > -- > Paolo Costa, Ph.D. > Postdoctoral Researcher > Department of Chemistry and Biomolecular Sciences > University of Ottawa > 10 Marie Curie, Ottawa, ON K1N 6N5, Canada > Room number: DRO 326 (D'Iorio Hall) > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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