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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