[CP2K-user] Example for directives CELL_FILE_NAME and CELL_FILE_FORMAT

[Marcella Iannuzzi]

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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