[CPMD-list] Bizzare shapes of CUBEFILE ORBITALS

[Axel Kohlmeyer]

>>> "EK" == Eung-Gun Kim <eunggun.kim at chemistry.gatech.edu> writes:

EK> Dear Axel,

EK> Thanks very much for responding to my message.

EK> As I keep only one compiled cpmd code at a time and use a single computational
EK> resource, it is highly unlikely to have different grids for the computation and
EK> analysis runs.

EK> I just tried RHOOUT BANDS with negative indices on the same system and
EK> encountered the following warning/error message:

EK>    "WRITING OUT COMPLEX WAVFUNCTIONS (I.E. KPOINTS) NOTIMPLEMENTED"

EK> So all this points to what you suspected is the source of the problem.  Would
EK> you suggest any other workarounds?

well, there is not much to work around the fact, that 
this feature is not implemented. that kind of message 
usually means, that _you_ have to sit down and implement 
this feature if you really want it.

sorry,
        axel.

EK> Regards,

EK> EG Kim



--

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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/
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If you make something idiot-proof, the universe creates a better idiot.