[Pw_forum] problem

[Axel Kohlmeyer]

On Sat, 26 Mar 2005, Mousumi Upadhyay Kahaly wrote:

> Dear Sir,

dear mousumi,

[...]
>      Calling punch_plot, plot_num =   7
> 
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from punch_plot : error #         1
>       gamma_only not implemented for this plot
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      stopping ...
> 
> -------------------------------------------------------------------------
> 
>       Can you please help me, to understand why this error msg comes? What
> I should do now to get rid of this problem?

i don't know this code very well, but i have a hunch what is going on.

if you do a K_POINTS {gamma} calculation, you can cut down
memory requirements and cpu time requirements by using some
special algorithms that take advantage of the symmetry at
the gamma point (e.g. wavefunction is real, not complex).

programs written for the generic (multiple k-points) case,
would have to detect the special case (which has happened here),
and then convert the data to the generic case (which is obviously
missing here, hence this error message).


if you modify your input file to use

K_POINTS {automatic}
 1 1 1 0 0 0

instead, it will probably work.


best regards,
	axel.

> 
>                                          Best regards,  Mousumi.
> 
> 
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-- 

=======================================================================
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.