[QE-developers] PP.x cannot read input files

[Lorenzo Gontrani]

Dear all, I finally managed to get the pp code working. I tried several
versions of pp (6.7, 7.0 and 7.4 on my laptop), and I realized at the end
that It was only a matter of input file. I resurrected an old input file
and modified it. I had to check strictly the namelist format (no spaces,
etc).

NOT WORKING:
&inputpp
     prefix="SiAMT_222"
     sample_bias=-0.184
     filplot="STM.dat"
     outdir="./SiAMT/"
 /
&plot
     iflag=3,
     output_format=5
     fileout="stm_bias-2_5V.xsf"
 /

WORKING:
&inputpp
  prefix   = 'SiAMT_222',
  outdir   = './SiAMT',
  filplot  = 'STM.dat',
  plot_num = 5,
  sample_bias = -0.184,
/
&plot
nfile = 1,
filepp(1) = 'STM.dat',
fileout = ' stm_bias-2_5V.xsf ',
iflag = 3,
output_format = 5,
/

It appears that the division into two blocks, through nfile and filepp
is mandatory, despite in the manual it seems optional.
Hope it helps someone else!
Thanks for your help
Lorenzo



Il giorno ven 4 apr 2025 alle ore 21:46 Lorenzo Gontrani <
lorenzo.gontrani at uniroma2.it> ha scritto:

> The same thing..I am copying this message to the cluster's administrators,
> to see if someone else ran into the same problem.
>
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      Error in routine read_io_h (1):
>      filename missing
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>      stopping ...
>
> Kind regards
> Lorenzo
>
> Il giorno ven 4 apr 2025 alle ore 19:37 Paolo Giannozzi <
> paolo.giannozzi at uniud.it> ha scritto:
>
>> Try
>>    mpirun -np 1 /home/dapps/QE-6.7_T4/bin/pp.x < ppstm.in
>> and see what happens
>>
>> Paolo
>>
>> On 04/04/2025 17:18, Lorenzo Gontrani wrote:
>> >
>> > Non ricevi spesso messaggi di posta elettronica da
>> > lorenzo.gontrani at uniroma2.it. Scopri perché è importante <https://
>> > aka.ms/LearnAboutSenderIdentification>
>> >
>> >
>> > Dear QE developers, I am currently facing a problem with the execution
>> > of pp.x. I have tried several versions (6.4, 6.6, 6.7), both MPI and
>> > GPU, from the command line or within scripts
>> > My goal is to use pp.x to generate STM images, but I am struggling to
>> > make the code start.
>> > The input (ppstm.in <
>> https://urldefense.com/v3/__http://ppstm.in__;!!O5Bi4QcV!CKnmpcJ7yemrtijiJ0NFFD-SkBKztMtZ4yk7a8Wmsxy__CSwGZKt9OgynBjUY_NvwBmcZXgaXuj0RRWu3ieREv7AFAT6-5VIqfkDtg$
>> >) seems quite standard:
>> >
>> > &inputpp
>> >     prefix="SiAMT_222"
>> >     sample_bias=-0.184
>> >     filplot="STM.dat"
>> >     outdir="./SiAMT/"
>> > /
>> > &plot
>> >     iflag=3,
>> >     output_format=5
>> >     fileout="stm_bias-2_5V.xsf"
>> > /
>> >
>> > If I issue the command
>> > mpirun -np 1 /home/dapps/QE-6.7_T4/bin/pp.x -input ppstm.in <http://
>> > ppstm.in> > ppstm.out
>> >
>> > the program crashes and I get the following:
>> > ...
>> >       Parallel version (MPI), running on     1 processors
>> >
>> >       MPI processes distributed on     1 nodes
>> >
>> >
>>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>> > %%%%%%%%
>> >       Error in routine read_io_h (1):
>> >       filename missing
>> >
>>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>> > %%%%%%%%
>> >
>> >       stopping ...
>> >
>> > But the file and the dir SiAMT are readable and writable. What am I
>> missing?
>> >
>> > Thanks for any help you can give me
>> > Kind regards
>> > Lorenzo Gontrani
>> > --
>> > ==========================================
>> >   Prof. Lorenzo Gontrani (Ph. D.)
>> >   Dipartimento di Scienze e Tecnologie Chimiche
>> > Dipartimento di Eccellenza 2023-2027 MUR
>> >   Università di Roma "Tor Vergata"
>> >   ResearcherID: L-6061-2014
>> >   Orcid: 0000-0001-8212-7029
>> >   Scopus ID: 6506613970
>> > Office +39 06 72595738
>> >   Email lorenzo DOT gontrani AT uniroma2 DOT it
>> > i=========================================
>> >   Rispetta l'ambiente: se non è necessario, non stampare
>> >   questa e-mail
>> >   Protect the environment: do not print this e-mail, unless
>> >   necessary
>> >
>> >
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>> https://urldefense.com/v3/__https://lists.quantum-espresso.org/mailman/listinfo/developers__;!!O5Bi4QcV!CKnmpcJ7yemrtijiJ0NFFD-SkBKztMtZ4yk7a8Wmsxy__CSwGZKt9OgynBjUY_NvwBmcZXgaXuj0RRWu3ieREv7AFAT6-5WItMKW4w$
>>
>> --
>> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
>> Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
>>
>>
>
> --
> ==========================================
>  Prof. Lorenzo Gontrani (Ph. D.)
>  Dipartimento di Scienze e Tecnologie Chimiche
>  Dipartimento di Eccellenza 2023-2027 MUR
>  Università di Roma "Tor Vergata"
>  ResearcherID: L-6061-2014
>  Orcid: 0000-0001-8212-7029
>  Scopus ID: 6506613970
>  Office +39 06 72595738
>  Email lorenzo DOT gontrani AT uniroma2 DOT it
> i=========================================
>  Rispetta l'ambiente: se non è necessario, non stampare
>  questa e-mail
>  Protect the environment: do not print this e-mail, unless
>  necessary
>
>

-- 
==========================================
 Prof. Lorenzo Gontrani (Ph. D.)
 Dipartimento di Scienze e Tecnologie Chimiche
 Dipartimento di Eccellenza 2023-2027 MUR
 Università di Roma "Tor Vergata"
 ResearcherID: L-6061-2014
 Orcid: 0000-0001-8212-7029
 Scopus ID: 6506613970
 Email lorenzo DOT gontrani AT gmail DOT com
========================================
 Rispetta l'ambiente: se non è necessario, non stampare
 questa e-mail
 Protect the environment: do not print this e-mail, unless
 necessary
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