[CP2K-user] [CP2K:11773] Re: missing atoms in cell after REORDER

[Mozhdeh Mohammadpour]

Dear Travis
Thanks for your help.
Bests

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05/22/19,
12:15:32 PM

On Tue, May 21, 2019 at 8:08 PM Travis <polla... at gmail.com> wrote:

> When running DFT, you don't need CP2K to generate a topology file. Add the
> bit in bold to your input file in &TOPOLOGY.
>
>   &TOPOLOGY
>    COORD_FILE_FORMAT XYZ
>    COORD_FILE_NAME foo.xyz
>    *CONN_FILE_FORMAT off*
>    &CENTER_COORDINATES
>    &END CENTER_COORDINATES
>   &END TOPOLOGY
>
>
> On Tuesday, May 21, 2019 at 7:26:47 AM UTC-3, Mozhdeh wrote:
>>
>> here is my input and output files
>>
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-- 
Mozhdeh Mohammapour
PhD, Physical Chemistry
Chemistry and chemical engineering research center of Iran
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