I have encountered an error that I cannot seem to fix; with the new QE version and Yambo 4.5 hybrid calculations give me an error at the conversion step:
Code: Select all
<---> DBs path set to .
<---> detected QE data format: qexsd
<---> == PWscf v.6.x generated data (QEXSD fmt) ==
<---> Header/K-points/Energies... done
<---> Cell data...
<---> [WARNING]Two or more crystal structures fit the given cell done
<---> Atomic data... done
<---> Symmetries...[SI yes]...[I yes]...[-I yes]...[TR no]
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Error in routine qexsd_read_exx (4):
fmt error
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stopping ...
I attached the xml file in the hope that someone with more knowledge can take a look!
Stay safe everyone!
Best,
Chris