[CPMD-list] Bizzare shapes of CUBEFILE ORBITALS

[Eung-Gun Kim]

Dear List Subscribers,

I have observed some bizzare behavior when using "&PROP CUBEFILE ORBITALS."  It
can be summarized as follows:

  1) Molecular orbitals, whether filled or unfilled, have unphysical shapes,
     which include long, pointed spears.

  2) Even when the orbital shape looks "physical," ghost orbitals appear in
     empty space.  These ghosts look like replicas of the real ones. However,
     they are not something CUBECENTER can fix.

  3) No matter how strange the orbitals are, the electron density as seen in
     the RHO_TOT.cube file looks just fine.  Energies (including the
     electronic band structure) are also fine.

  4) Although my sampling may not be thorough, this happens when the orbitals
     are extracted from a k-point calculation.  (The way I extract orbitals at
     a particular k point is as follows: 1) perform optimization using
     KPOINTS MONKHORST-PACK; 2) perform 1 cycle of LANCZOS DIAGO on the
     optimized electron denstity using KPOINTS and the coordinates of
     a k point of interest, 0 0 0 for the gamma point, for instance; and
     3) perform a &PROP calculation.)

  4) It does *not* happen all the time.

  5) I tested it with both v3.9.1 and v3.9.2, and obtained the same result.

What I've seen so far suggests that the bug--if there exists one--may be in the
cubefile-generating routine for ORBITALS.  Would there be a workaround?

Thanks very much for reading.

Regards,

EG Kim