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).
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