Dear Giuseppe and Paolo, thanks for your reply and help. I fixed the problem; I changed in the input file of pw calculation from disk_io ='none' to disk_io = 'medium'. Then, after calculating scf, I run Projwfc and it worked.
Thanks again. Paolo Il giorno ven 1 mar 2019 alle ore 10:17 Paolo Giannozzi < [email protected]> ha scritto: > 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 > > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users -- 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)
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