[QE-users] Dist.x

[michel at if.usp.br]

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 <rlsousa at 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).