Hello !
This is the ouput from Quantum Espresso cell geometry optimization:
tSe3.oncvpsp_sr_pbe_vc-relax_d4.gvr.cascade.N2.n40.jid10481589.out (333.0 KB)
First, reading this output with Avogadro 1 shows proper cell parameters:
But with fresh night build of Avogadro2 I got faulty cell parameters:
Please help.
I can’t reproduce this…
The import for Quantum Espresso is through Open Babel and that hasn’t changed in a long time.
I guess my first question is if you use obabel to convert to CML and read into Avogadro:
obabel file.out -O file.cml
Does that work?
yes, the conversion works :
and resulting cml file has proper lattice parameters:
But direct reading of Q.E. output file by Avogadro2 is wrong on my MS Windows machines.
That’s kinda my point. There’s no “direct reading” in Avogadro 2. I don’t know what’s happening, but Avogadro2 calls obabel for reading Quantum Espresso files.
I’ll look into it, but it’s also weird that I can’t reproduce the lattice issue on the systems I’ve tried. Maybe it’s a number locale issue? What locale are you using?
