Bug in cube file printing?

Muhammad Radifar m.rad... at gmail.com
Tue Dec 14 12:22:42 UTC 2010


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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