[QE-users] Dist.x

[Regina Lelis de Sousa]

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
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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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