[CPMD-list] CUBEFILE ORBITALS

[Attilio]

About CUBEFILE ORBITALS I also have some problem: using the QMMM code 
simply the program doesn't print the PSI*.cube files...

Attilio

Eung-Gun Kim wrote:

>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
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>  
>


-- 
Attilio Vittorio Vargiu
PhD Student at SISSA/ISAS
via Beirut 4
I-34014 Trieste, Italy
tel +390403787335   fax +390403787528