[CP2K-user] [CP2K:14837] Re: Example for directives CELL_FILE_NAME and CELL_FILE_FORMAT

[Ivan Scivetti]

Dear Marcella, thank you!

On Fri, 26 Feb 2021 at 07:55, Marcella Iannuzzi <marci... at gmail.com>
wrote:

>
> Hi
>
> using the cp2k format it is
> 1 1.0 16.825498395006      0.000000000000      0.000000000000
>  -8.412749197503     14.571309041409      0.000000000000 0.000000000000
>   0.000000000000     45.000000000000
> where the first two values (an integer and a real) are the time step index
> and the time in a MD run.
> Reading from file has been introduced to read the cell from the last
> snapshot of a variable cell run.
>
> Regards
> Marcella
>
>
> On Thursday, February 25, 2021 at 7:23:04 PM UTC+1 iva... at gmail.com
> wrote:
>
>> Dear all,
>>
>> Let us assume I have the following cell vectors
>> c1 = (     16.825498395006      0.000000000000      0.000000000000 )
>> c2 = (     -8.412749197503     14.571309041409      0.000000000000 )
>> c3 = (      0.000000000000      0.000000000000     45.000000000000 )
>>
>> According to the manual, it seems one must invoke the file.dat (or
>> whatever name) such that:
>> CELL_FILE_NAME   file.dat
>>
>> How shall I set file.dat with such c1, c2, c3 vectors? Would it be
>> something like
>> 16.825498395006      0.000000000000      0.000000000000
>>  -8.412749197503     14.571309041409      0.000000000000
>> 0.000000000000      0.000000000000     45.000000000000
>>
>> What is option for CELL_FILE_FORMAT compatible with the above file.dat?
>> Thanks a lot for your help
>>
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