NSCF calculation looks for pseudopotentials in the wrong place
When doing a NSCF (or any restart) calculation the code should look for the pseudopotentials in this places:
- in the outdir where the restart is done
- if 1 fails, in the pseudo_dir from input
However what it currently does is that it looks for EXCLUSIVELY in the pseudo_dir SAVED IN THE XML RESTART FILE! This makes the outdir directory non portable (i.e. if you move it you may have to edit the XML files to update the location of the UPF files). Furthermore, the UPF files copied to outdir are completely useless.
How to test this:
- do a simple SCF calculation with UPF file in directory named "UPF/"
- change scf to nscf and repeat calculation (everything works)
- "mv UPF UPF2" and repeat NSCF (should still work because pseudos from outdir should be used first, but fails)
- change pseudo_dir to "UPF2" and repeat (should work twice, because there are pseudos both in outdir and in pseudo_dir, but still fails )
I've attached an example