Re: [QE-users] pp.x caused an error when treating hdf5 files

[Pietro Davide Delugas]

Dear Halsten
The type of file where charge density is saved does not depend on its size but 
on how pw.x has been compiled.

I assume that you are using two different executables. Are these both 7.3.1 
versions?

The error occurs when reading the XML file, and in rare cases, the different 
versions may be incompatible.
If you send me the XML file ( it is called data-file-schema.xml and is inside 
the .save directory ), I will try to understand
the issue.

Thanks and best regards
Pietro

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[QE-users] pp.x caused an error when treating hdf5 files

[ＺＨＡＮＧＤＡＰＥＮＧ]

Hello,

I'm using the Quantum Espresso 7.3.1.

I have conducted the scf calculation for an organic crystal structure using
pw.x, finally obtained the output files including a charge-density.hdf5
file.

However, when I try to use pp.x to process the output files to get the .dat
file, xsf files, or cube files, there is an error:

 Reading xml data from directory:

 ./out_R6G/R6G.save/
 Message from routine qes_read:magnetizationType:
 total: wrong number of occurrences
 Message from routine qexsd_readschema :
 error reading output_obj of xsd data file

 %%
 Error in routine read_xml_file (4):
 fatal error reading xml file
 %%

 stopping ...


Here is my pp.x input:

&inputpp
 prefix='graphene',
 outdir='./work/'
 plot_num=0
/
&plot
 iflag=3
 output_format=5
 fileout='charge.xsf'
/

If I calculate a small crystal structure using the same input parameters, I
do not obtain the hdf5 file, but instead I get the charge-density.dat file.
In this case, pp.x can be used for post-processing.

Is there any option to control not generating the hdf5 file? Or how can
pp.x be used to achieve such tasks using a hdf5 file?

Thanks a lot,
Halsten Zhang
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country and on the free and peaceful scientific, cultural,
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users mailing list users@lists.quantum-espresso.org
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