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).
_______________________________________________ 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