Skip to content

[Feature Request]: Handle FEXCF error in VASP #365

@Andrew-S-Rosen

Description

@Andrew-S-Rosen

Problem

The following is an error that @blaked8619 just received in a VASP calculation. This occurred when a cell relaxation was accidentally done on a molecule with vacuum space. So, unless there is a more general trend for this one, Custodian should simply catch/report the error and make no changes. It should probably warn the user to check out the structure though.

 -----------------------------------------------------------------------------
|                                                                             |
|     EEEEEEE  RRRRRR   RRRRRR   OOOOOOO  RRRRRR      ###     ###     ###     |
|     E        R     R  R     R  O     O  R     R     ###     ###     ###     |
|     E        R     R  R     R  O     O  R     R     ###     ###     ###     |
|     EEEEE    RRRRRR   RRRRRR   O     O  RRRRRR       #       #       #      |
|     E        R   R    R   R    O     O  R   R                               |
|     E        R    R   R    R   O     O  R    R      ###     ###     ###     |
|     EEEEEEE  R     R  R     R  OOOOOOO  R     R     ###     ###     ###     |
|                                                                             |
|     ERROR FEXCF: supplied exchange-correlation table                        |
|      is too small, maximal index : 9403                                     |
|                                                                             |
|       ---->  I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <----       |
|                                                                             |
 -----------------------------------------------------------------------------

Proposed Solution

TBD.

Alternatives

No response

Metadata

Metadata

Assignees

No one assigned

    Labels

    No labels
    No labels

    Type

    No type

    Projects

    No projects

    Milestone

    No milestone

    Relationships

    None yet

    Development

    No branches or pull requests

    Issue actions