Dear Regina, Check the permissions to outdir and wfcdir as given in your input file. Claudio
On Tue, Jul 28, 2020 at 12:00 PM Regina Lelis de Sousa < rlso...@mail.uft.edu.br> wrote: > Dear Michel, thanks for your tips. I tried to run "dist.x" again using the > input file pw.x, but the following error message is displayed: > " > ... > Current dimensions of program PWSCF are: > Max number of different atomic species (ntypx) = 10 > Max number of k-points (npk) = 40000 > Max angular momentum in pseudopotentials (lmaxx) = 3 > > mkdir fail: [2] No such file or directory > > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > Error in routine check_tempdir (1): > tmp_dir cannot be opened > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > stopping ... > -------------------------------------------------------------------------- > MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD > with errorcode 1. > > NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. > You may or may not see output from other processes, depending on > exactly when Open MPI kills them. > -------------------------------------------------------------------------- > " > > I wonder if you had a problem similar to this. I don't understand what's > going on, because I'm running "dist.x" in a directory with permissions to > read and write data. > Thanks in advance. > > Em seg., 27 de jul. de 2020 às 19:04, <mic...@if.usp.br> escreveu: > >> >> Hi Regina, >> >> Dist.x can read the standard pw.x input. Just use the same input file >> you used in the pw.x calculation and it should work. >> >> Best regards, >> >> Michel Marcondes >> Postdoctoral Research Scientist >> Universidade de Sao Paulo >> Departamento de Fisica dos Materiais >> Instituto de Fisica >> Sao Paulo, SP >> http://lattes.cnpq.br/9541158390223884 >> >> Quoting Regina Lelis de Sousa <rlso...@mail.uft.edu.br>: >> >> > Dear users, >> > I am trying to use the “dist.x” tool, but I am not being successful. I >> made >> > the input following the instructions that were in the header of the >> > pwtools/dist.f file: >> > "4 4 8.1373549243 0.0 4.64457064033418 0. 0. 0. >> > ATOMIC_POSITIONS {angstrom} >> > Cd 0.000000000 2.471758676 2.929708140 >> > Se 0.000000000 -0.003943951 2.578112496 >> > Cd 0.000000 2.471759 6.429708 >> > Se 0.000000 -0.003944 6.078112" >> > >> > The crystal is hexagonal and we have 4 atoms at the base. However, when >> I >> > run “dist.x”, I get the following error message: >> > " Parallel version (MPI), running on 1 processors >> > >> > MPI processes distributed on 1 nodes >> > Waiting for input... >> > Reading input from standard input >> > >> > >> > >> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >> > Error in routine read_namelists (1): >> > bad line in namelist &control: "Se 0.000000 >> -0.003944 >> > 6.078112" (error could be in the previous line) >> > >> > >> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >> > ". >> > >> > In addition, I found on the link: " >> > https://www.quantum-espresso.org/Doc/pw_user_guide/node6.html" the >> > following description: "dist.x symbolic link to pw.x: reads input data >> for >> > PWscf, calculates distances and angles between atoms in a cell, taking >> into >> > account periodicity ". Therefore, I have doubts whether or not I am >> using >> > the correct input. >> > >> > If anyone can help me solve this problem, I would be grateful. >> > Thanks in advance. >> > >> > -- >> > Tenha uma ótima semana, >> > >> > Atenciosamente, >> > >> > >> > *Dra. Regina Lélis de Sousa* >> > >> > Professora do Curso de Licenciatura em Física e do MNPEF. Pesquisadora >> do L >> > ABMADE. >> > <http://www.uft.edu.br/yyyy> >> > >> > www.uft.edu.br/ <http://www.uft.edu.br/yyyy> | +55 63 3416-5683 | +55 >> 63 >> > 3416-5625 >> > "Success is knowing that you have done your best and have exploited your >> > God-given or gene-given abilities to the next maximum extent. More than >> > this, no one can do...". (Alan Graham MacDiarmid). >> >> >> >> > > -- > Tenha uma ótima semana, > > Atenciosamente, > > > *Dra. Regina Lélis de Sousa* > > Professora do Curso de Licenciatura em Física e do MNPEF. Pesquisadora do L > ABMADE. > <http://www.uft.edu.br/yyyy> > > www.uft.edu.br/ <http://www.uft.edu.br/yyyy> | +55 63 3416-5683 | +55 63 > 3416-5625 > "Success is knowing that you have done your best and have exploited your > God-given or gene-given abilities to the next maximum extent. More than > this, no one can do...". (Alan Graham MacDiarmid). > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users -- *Claudio A. Perottoni* Universidade de Caxias do Sul 95070-560 Caxias do Sul - RS - Brazil http://www.researcherid.com/rid/B-8409-2008
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