[CP2K:0] Bug in cube file printing?

Fawzi Mohamed fa... at gmx.ch
Tue Dec 14 15:25:01 CET 2010


the box is periodic, so everything looks correct, you either have to  
wrap the cube file, or center the molecule at L/2 instead of 0.

Fawzi
On 14-dic-10, at 13:22, Muhammad Radifar wrote:

> Dear CP2K developers,
>
> I was using CP2K version 2.2.47 to simulate the hydronium ion and 3  
> water molecules with print electron density turned on. And when I  
> open the cube files (with VMD 1.8.7) I found something weird, the  
> box position is seems to be shifted far away that the electron  
> density looks absurd and not all the atom is inside the box. When I  
> open the example cube file from CPMD tutorial in VMD everything is  
> just fine. I'm wondering if this is some sort of bug inside CP2K  
> that I am using or am I not typing the input file correctly.
>
> With this mail I also attach the input file that I'm using and some  
> of the output files produced. Hope to get the answer and the  
> solution soon.
>
> Thanks,
>
> Radif
>
> PS : I compile the CP2K(sopt) under Ubuntu 10.04 i686 using gfortran  
> 4.4.3, with math-atlas lib (with netlib lapack), FFTSG.
>
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> <cube-shifted.jpg><H2O-2.inp><H2O-2.out><H2O- 
> ELECTRON_DENSITY-1_0.cube><H2O-pos-1.xyz>




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