[CPMD-list] CUBEFILE ORBITALS

[Axel Kohlmeyer]

On Fri, 24 Jun 2005, Attilio wrote:

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

please check out the first executable line of sourcecode in a 
properties calculation (file proppt.F). it says:

C     ==--------------------------------------------------------------==
      IF ( TQMMM ) CALL STOPGM("PROPPT","QMMM NOT IMPLEMENTED")
C     ==--------------------------------------------------------------==

axel.

AV> 
AV> Attilio
AV> 
AV> Eung-Gun Kim wrote:
AV> 
AV> >Dear List Subscribers,
AV> >
AV> >I have observed some bizzare behavior when using "&PROP CUBEFILE ORBITALS."  It
AV> >can be summarized as follows:
AV> >
AV> >  1) Molecular orbitals, whether filled or unfilled, have unphysical shapes,
AV> >     which include long, pointed spears.
AV> >
AV> >  2) Even when the orbital shape looks "physical," ghost orbitals appear in
AV> >     empty space.  These ghosts look like replicas of the real ones. However,
AV> >     they are not something CUBECENTER can fix.
AV> >
AV> >  3) No matter how strange the orbitals are, the electron density as seen in
AV> >     the RHO_TOT.cube file looks just fine.  Energies (including the
AV> >     electronic band structure) are also fine.
AV> >
AV> >  4) Although my sampling may not be thorough, this happens when the orbitals
AV> >     are extracted from a k-point calculation.  (The way I extract orbitals at
AV> >     a particular k point is as follows: 1) perform optimization using
AV> >     KPOINTS MONKHORST-PACK; 2) perform 1 cycle of LANCZOS DIAGO on the
AV> >     optimized electron denstity using KPOINTS and the coordinates of
AV> >     a k point of interest, 0 0 0 for the gamma point, for instance; and
AV> >     3) perform a &PROP calculation.)
AV> >
AV> >  4) It does *not* happen all the time.
AV> >
AV> >  5) I tested it with both v3.9.1 and v3.9.2, and obtained the same result.
AV> >
AV> >What I've seen so far suggests that the bug--if there exists one--may be in the
AV> >cubefile-generating routine for ORBITALS.  Would there be a workaround?
AV> >
AV> >Thanks very much for reading.
AV> >
AV> >Regards,
AV> >
AV> >EG Kim
AV> >_______________________________________________
AV> >CPMD-list mailing list
AV> >CPMD-list at cpmd.org
AV> >http://cpmd.org/mailman/listinfo/cpmd-list
AV> >
AV> >  
AV> >
AV> 
AV> 
AV> 

-- 

=======================================================================
Dr. Axel Kohlmeyer   e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.