Hi all,
I'm going to use ultrasoft pseudopotential (USPP) to calculate the x-spectra of
hematite (Fe2O3). But according to the examples in the package, it seems that
only gipaw PP can be used to generate the Fe.wfc by upf2plotcore.sh. I went
through all the Fe USPP on QE website. There is only one gipaw:
Fe.pbe-sp-mt_gipaw.UPF. But it's norm-conserved pseudopotential (NCPP), and it
says:
Suggested minimum cutoff for wavefunctions: 120-150 Ry
Suggested minimum cutoff for charge density: 0. Ry
The min of ecutwfc is too big. Is there any gipaw USPP that I can use to
calculate the X-ray spectra for Fe2O3?
Thank you,
Xu Huang
_______________________________________________
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum
