[QE-users] error in postprocessing with dos.x and projwfc.x QE 7.4.1

[Paolo Giannozzi]

Hi Giuseppe,

I vaguely remember that this problem was already encountered. No panic 
though: there is something in the xml file that is not correctly read, 
but the data is still valid. What compiler are you using and what is the 
content of the <parallel_info>... </parallel_info> tag in 
"outdir".save/data-file-schema.xml?

Paolo

On 12/22/25 14:02, giuseppe.mattioli at mlib.ism.cnr.it wrote:
> [Non ricevi spesso messaggi di posta elettronica da 
> giuseppe.mattioli at mlib.ism.cnr.it. Per informazioni sull'importanza di 
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> 
> Dear users and developers
> I've completed, apparently with no error, a huge calculation with QE
> 7.4.1. exiting with proper message
> 
>       PWSCF        :  20d15h10m CPU  22d 8h42m WALL
> 
> 
>     This run was terminated on:   6:47: 8  22Dec2025
> 
> =------------------------------------------------------------------------------=
>     JOB DONE.
> =------------------------------------------------------------------------------=
> 
> Now I want to postprocess the results, as I've done thousands of times,
> using dos.x and projwfc.x. I've not tried with pp.x, yet.
> However, dos.x and projwfc.x stop and complain:
> 
> This is dos.x
> 
>       Program DOS v.7.4.1 starts on 22Dec2025 at 13:57:17
> 
>       This program is part of the open-source Quantum ESPRESSO suite
>       for quantum simulation of materials; please cite
>           "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502
> (2009);
>           "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901
> (2017);
>           "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
>            URL http://www.quantum-espresso.org",
>       in publications or presentations arising from this work. More
> details at
>       http://www.quantum-espresso.org/quote
> 
>       Parallel version (MPI), running on    48 processors
> 
>       MPI processes distributed on     1 nodes
>       R & G space division:  proc/nbgrp/npool/nimage =      48
>       877109 MiB available memory on the printing compute node when the
> environment starts
> 
> 
>       Reading xml data from directory:
> 
> 
> /scratch/giuseppe/ag+mgo+pc/ag+mgo+cupc/run/bck_tmp/ag+mgo+cupc-otop20- 
> vdwdf2ahbr-4l-esm-aocc.save/
>       Message from routine qes_read:parallel_infoType:
>       error reading nprocs
>       Message from routine qes_read:parallel_infoType:
>       error reading nthreads
>       Message from routine qes_read:parallel_infoType:
>       error reading ntasks
>       Message from routine qes_read:parallel_infoType:
>       error reading nbgrp
>       Message from routine qes_read:parallel_infoType:
>       error reading npool
>       Message from routine qes_read:parallel_infoType:
>       error reading ndiag
>       Message from routine qexsd_readschema :
>       error in parallel_info  of xsd data file
> 
> 
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 
> %%%%%%
>       Error in routine read_xml_file (3):
>       fatal error reading xml file
> 
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 
> %%%%%%
> 
>       stopping ...
> 
> and this is the analogous behavior of projwfc.x
> 
> 
>       Program PROJWFC v.7.4.1 starts on 22Dec2025 at 13:57:19
> 
>       This program is part of the open-source Quantum ESPRESSO suite
>       for quantum simulation of materials; please cite
>           "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502
> (2009);
>           "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901
> (2017);
>           "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
>            URL http://www.quantum-espresso.org",
>       in publications or presentations arising from this work. More
> details at
>       http://www.quantum-espresso.org/quote
> 
>       Parallel version (MPI), running on    48 processors
> 
>       MPI processes distributed on     1 nodes
>       R & G space division:  proc/nbgrp/npool/nimage =      48
>       877037 MiB available memory on the printing compute node when the
> environment starts
> 
> 
>       Reading xml data from directory:
> 
> 
> /scratch/giuseppe/ag+mgo+pc/ag+mgo+cupc/run/bck_tmp/ag+mgo+cupc-otop20- 
> vdwdf2ahbr-4l-esm-aocc.save/
>       Message from routine qes_read:parallel_infoType:
>       error reading nprocs
>       Message from routine qes_read:parallel_infoType:
>       error reading nthreads
>       Message from routine qes_read:parallel_infoType:
>       error reading ntasks
>       Message from routine qes_read:parallel_infoType:
>       error reading nbgrp
>       Message from routine qes_read:parallel_infoType:
>       error reading npool
>       Message from routine qes_read:parallel_infoType:
>       error reading ndiag
>       Message from routine qexsd_readschema :
>       error in parallel_info  of xsd data file
> 
> 
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 
> %%%%%%
>       Error in routine read_xml_file (3):
>       fatal error reading xml file
> 
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 
> %%%%%%
> 
>       stopping ...
> 
> What can I do? I'm a bit nervous because the main calculation ran for 22
> days...
> Thank you in advance for your attention and for hints and tips
> Giuseppe
> 
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216