Skip to content

vibrational_energies and energy_minimum properties not available for vasp calculator

These properties are not working for the VASP calculator. The message depends on which calculator is written first:

  1. Property energy_minimum, vibrational_energies prints:
    Invalid key: /pfs/data5/home/kit/scc/an9294/vre-language/examples/tst/tst2/h2o.vm:85:10 --> Property energy_minimum, vibrational_energies
                  ((structure: h2o_opt), (calculator: calc2)) <--
    no property "energy_minimum" found for calculator "vasp"
  2. Property vibrational_energies, energy_minimum prints:
    Invalid key: /pfs/data5/home/kit/scc/an9294/vre-language/examples/tst/tst2/h2o.vm:85:10 --> Property vibrational_energies, energy_minimum
                  ((structure: h2o_opt), (calculator: calc2)) <--
    no property "vibrational_energies" found for calculator "vasp"
  3. A typo in the former properties (e.g. Property vibrational_energyes, energy_minimum) will print the following message:
    Syntax error: /pfs/data5/home/kit/scc/an9294/vre-language/examples/tst/tst2/h2o.vm:85:19 -->  Property *vibrationa <--
    Expected 'energy_minimum' or 'energy' or 'forces' or 'dipole' or 'stress' or 'charges' or 'magmom' or 'magmoms' or 'vibrational_energies'  'rmsd' or 'rdf_distance' or 'rdf' or 'center_of_mass' or 'radius_of_gyration' or 'moments_of_inertia' or 'trajectory' or '(' or '.' or '[' or  '<=' or '>=' or '>' or '<' or '!=' or '==' or 'if' or '^|;|\)|\,|\=|\<|\>|\[' or KeywordAfterID or '**' or '*' or '/' or '+' or '-' or 'for' or 'on' or EOF

So the property is listed amongst the options to calculate, but when actually requested the property is not found. The issue was found while making changes in branch #259 (closed), but is also present in the master branch. Can be reproduced by running examples/h2o.vm using texts script -m instant -f h2o.vm

The energy, dipole, and forces properties work as expected.

Edited by Rodrigo Cortes Mejia