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

Lorenzo Gontrani lorenzo.gontrani at uniroma2.it
Fri Apr 4 17:18:21 CEST 2025


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) 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 > 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
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