[CP2K:1597] the Calculation about periodic system

[Teodoro Laino]

Dear XXX,

First let me say that this CELL section is not supported anymore.  
Please read the proper thread about CELL.
About your question: this input uses scaled coordinates. The first  
three numbers are the scaled coorinates. The second three I assume are  
kind of real coordinates (which are not mandatory.. You can skip  
them..). In genera in &COORDl: after X,Y,Z you can define the name of  
the molecule or everything else you like. In this specific case the  
4th number is interpreted as a molecule name and the other two numbers  
are just ignored. Do the same and please just ignore them!

Teo

---------------------------------------------
Teodoro Laino
Zurich Switzerland

Contact info:
Tel.:     http://www.jajah.com/Teo
E-mail: teo... at laino.eu
              teodor... at gmail.com
---------------------------------------------

On 4 Dec 2008, at 10:31, lifj <yon... at gmail.com> wrote:

>
> Hi, Every body!
>
>         I am a new user of cp2k. I have to ask a very superficial
> question, because, I found  that I can not figure out it by myself,
> finally.
>         Please look at the cell section of the input file for a
> periodic system:
>
>
>
> &CELL
>            #Mg & P6_3/mmc-D_{6h}^4 #194 & hP2 & A3 & Ashcroft and
> Mermin, 77
>           UNIT
> SCALED_ANGSTROM
>           A   1.60500000 -2.77994155
> 0.00000000
>           B   1.60500000  2.77994155
> 0.00000000
>           C   0.00000000  0.00000000
> 5.21000000
>         &END
> CELL
>
> &COORD
>           Mg  0.33333333  0.66666667  0.25000000     1.60500000
> 0.92664718  1.30250000
>           Mg  0.66666667  0.33333333  0.75000000     1.60500000
> -0.92664718  3.90750000
>         &END
> COORD
>
>       Why are there six colums in &COORD section, and what does every
> column means? Any words for me will be helpful. Looking forward for
> your reply!
>
>        Thank you for your time!
> >