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Dear all,</div>
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I am trying to perform a NSCF calculation with quantum espresso using the saved charge-density.dat and paw.txt from an AIIDA run, now with a higher number of bands (nbnd). For a number of calculations, the bands from the NSCF are consistent with the original
AIIDA SCF, except for the Ga 3d peak. Notably, there was a shift in the 3d peak to higher energy values. For reference, the Ga pseudo is Ga.pbesol-dn-kjpaw_psl.1.0.0.UPF, obtained from SSSP Efficiency 1.2.1. I ran a number of tests and decided that it is likely
an issue with the paw.txt</div>
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Test:</div>
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<div style="direction: ltr;">Full SCF run with quantum espresso (Eigenvalue matches AIIDA initial run)</div>
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<div style="direction: ltr;">NSCF run using the charge density and paw.txt of (1) (Eigenvalue matches AIIDA initial run)</div>
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<div style="direction: ltr;">NSCF run using the charge density from AIIDA and paw.txt of (1) (Eigenvalue matches AIIDA run)</div>
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<div style="direction: ltr;">NSCF run using the charge density from (1) and paw.txt of AIIDA (Shift in 3d peak to higher energy value)</div>
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I have also visually checked the paw.txt from AIIDA and quantum espresso and see that the values are different. I would like to ask if this is a known issue and if there are any suggestions on how to 'correct' the paw.txt file or fix the error?</div>
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Thanks,</div>
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How Wei Bin</div>
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EDMX PhD Student</div>
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EPFL</div>
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Switzerland</div>
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