[Pw_forum] About gipaw USPP for Xspectra

[Huang, Xu]

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
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