[QE-users] Dist.x

[michel at if.usp.br]

Dear Regina,

What about the directory of the flag outdir, do you have write  
permission there? Try to set the outdir to the folder you are running  
dist.x

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 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, <michel at 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 <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).
>>
>>
>>
>>
>
> --
> 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).