Naming convention error for DFT+U calculations in QE 7.1 for Fe.ccecp-soft.upf #89
Description
In QE 7.1 the DFT+U input structure was changed. Now one has to specify a (n,l) channel on which to apply U/J. E.g. "Fe-3d". It seems that the code actually looks for "3d" somewhere in the pseudopotential. But the NCSU seems to use a more general "S/P/D" naming convention that causes QE 7.1 to yield an error. The problem seems to be here:
<PP_HEADER>
0 Version Number
Fe Element
NC Norm - Conserving pseudopotential
F Nonlinear Core Correction
SLA PW PBE PBE PBE Exchange-Correlation functional
16 Z valence
0 Total energy
0.000000 0.000000 Suggested cutoff for wfc and rho
2 Max angular momentum component
1160 Number of points in mesh
3 2 Number of Wavefuncitons, Number of Projectors
Wavefunctions nl l occ
S 0 2.000000
P 1 6.000000
D 2 6.000000 <<<<<<<====== Changing this from "D" to "3D" fixes the error
</PP_HEADER>
Changing the "D" under 'wavefunctions' to "3D" seems to fix the problem. It may be worth changing to avoid this error for other transition metals.