Models: Sqw/qe-util: search pseudo pot with lower letter name, report duplicate choice

[farhi]

This is to avoid using a pseudo instead of an other (e.g. thinking of SSSP but using other).

[farhi]

CaF2 calculation failed with qe_ase and error: [ASE/Phonopy] Computing step 0/2 Moving atom #0 Ca to [0.01, 0.0, 0.0]

sqw_phonons_get_forces: ETA 2264:26:17, ending on 27-Jul-2017 11:10:58. move 1/36 [3%]

[ASE/Phonopy] Computing step 1/2
Moving  atom #4   F      to  [0.01, 0.0, 0.0]
Traceback (most recent call last):
  File "/var/www/html/ifit-web-services/upload/sqw_phonons_c0txT/sqw_phonons_forces_iterate.py", line 24, in <module>
    ret = ifit.phonon_run_phonopy(ph, single=True)
  File "/data/www/html/ifit-web-services/upload/sqw_phonons_c0txT/ifit.py", line 889, in phonon_run_phonopy
    forces = cell.get_forces()
  File "/usr/lib/python2.7/dist-packages/ase/atoms.py", line 688, in get_forces
    forces = self._calc.get_forces(self)
  File "/usr/lib/python2.7/dist-packages/ase/calculators/calculator.py", line 354, in get_forces
    return self.get_property('forces', atoms)
  File "/usr/lib/python2.7/dist-packages/ase/calculators/calculator.py", line 398, in get_property
    result = self.results[name]
KeyError: 'forces'

which is related to the naming of the pseudo for F: F_pbe_v1.4.uspp.F.UPF

So the ASE/QE interface should try other names, including _... lower and upper caps.

[farhi]

Wrong guess. Does not seem to be indeed the cause for failure. The pseudo are all found OK.

[farhi]

This works in fact perfectly...