[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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