Only CELL_OPT with the given structure of the molecule

arobendo mondal aroben... at
Mon May 4 12:48:10 UTC 2015


I am new to CELL_OPT and not have any idea how to use it.

attached is the structure of the molecule having four iron dimers in an 
unit cell. This data is from XRD experiments. Cell size is  "ABC 
[angstrom]      14.0995    14.0995     34.5177" . Is it possible to keep 
the Fe-Fe distance as it is in the XRD structure and optimizing the 
cell_size. Or keeping the structure of the entire molecule as it is and 
optimizing the Cell_size. 

Could you please suggest some cp2k input files with reasonable setups which 
can do calculate this.

Best wishes
Arobendo Mondal

TU- Berlin
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