[QE-users] Dist.x

[Claudio A. Perottoni]

Dear Regina,
Check the permissions to outdir and wfcdir as given in your input file.
Claudio


On Tue, Jul 28, 2020 at 12:00 PM Regina Lelis de Sousa <
rlsousa at mail.uft.edu.br> wrote:

> 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).
>
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-- 

*Claudio A. Perottoni*

Universidade de Caxias do Sul
95070-560 Caxias do Sul - RS - Brazil
http://www.researcherid.com/rid/B-8409-2008
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