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

Mozhdeh Mohammadpour mozhdehmo... at gmail.com
Wed May 22 07:46:13 UTC 2019

Dear Travis
Thanks for your help.

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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.
>    COORD_FILE_NAME foo.xyz
> 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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