[CP2K:3149] Re: units of E_DENSITY_CUBE

Teodoro Laino teodor... at gmail.com
Fri Mar 18 08:06:26 CET 2011


the units of the density are atomic units of electron density.
coordinates are in angstrom.

On Mar 18, 2011, at 1:31 AM, Claudio wrote:

> Pablo, thanks for the reply. I am still unclear though ...
> I never specify any units in my input file however when I input the
> coordinates under
> 
> &SUBSYS
>    &CELL
>      ABC xx yy zz
>      ALPHA_BETA_GAMMA   aa bb gg
>      PERIODIC XYZ
>    &END CELL
>    &COORD
> <my coordinates>
> 
> they are correctly interpreted as being in A. I know this because the
> output file reads:
> 
> <my coordinates>
>       UNIT angstrom
>       SCALED  F
>     &END COORD
> 
> 
> Therefore, I do not know what units are being used in the cube file. I
> can clearly open the cube file in something like VMD and it seems like
> things should be in A (bond lengths are what one would expect in A
> anyway). However I am unclear about the units of the density.
> 
> I am not sure if my email is totally clear, I can try again if it is
> not.
> 
> Thanks for your help!
> 
> 
> 
> 
> 
> On Mar 17, 4:19 pm, Campomanes Ramos Pablo <pablo.ca... at epfl.ch>
> wrote:
>> Dear Claudio,
>> 
>> if other units are not specified in the input reference, atomic units are used.
>> 
>> Regards,
>> Pablo.
>> 
>> ________________________________________
>> From: cp... at googlegroups.com [cp... at googlegroups.com] on behalf of Claudio [marg... at gmail.com]
>> Sent: Thursday, March 17, 2011 9:40 PM
>> To: cp2k
>> Subject: [CP2K:3147] units of E_DENSITY_CUBE
>> 
>> Dear all, I can't find in the manual what the units are for the
>> electronic density in the cube file. Is it electrons/A^3, if not how
>> do I tell from output or specify this on input?
>> 
>> Thanks,
>> Claudio
>> 
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