help

[Conrad]

Dear Celio,

The use of the keyword CENTER_POINT 0. 0. 0., will shift your origin so 
that it lies in the center of your cell. This will likely generate negative 
coordinates so is not what you want. 

If you request MULTIPLE_UNIT_CELL 2 2 1, it will give you the replication I 
think you want, from what I've seen in a quick test. 

This is very easy to test yourself - you can run an input with the serial 
code on your personal computer in a few moments. 

Best regards,
Conrad


On Monday, March 14, 2016 at 9:28:02 AM UTC, celio angel wrote:
>
> Hi Conard, I ask you if i add this section it's enough to make this 
> multiplicite in positive direction 
> &TOPOLOGY
>         MULTIPLE_UNIT_CELL 2 2 1
>         &CENTER_COORDINATES
>           CENTER_POINT 0. 0. 0.
>         &END
>         &END TOPOLOGY
>      &CELL
>      ABC 4.57000000 4.57000000 4.57000000
>      ALPHA_BETA_GAMMA 90 90 90
>      MULTIPLE_UNIT_CELL 2 2 1
>      &END CELL
> thank you 
>
> Le mardi 8 mars 2016 15:27:10 UTC+1, celio angel a écrit :
>>
>> Dear all users of CP2K.are you any way  to specialize in the  section 
>> multiple unit cell  to make this multiplicity in the direction positive so 
>> that the positions atomic will have positive fractions.and thank you.
>>
>
 
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