[Cod-bugs] theoretical calculation results in COD

[Michal Hušák]

Hi

I was asked somebody during ECM35 conference to store our theoretically 
recalculated structures in COD ....

Can I have related questions:

1) I see you have suggested a CIF DFT dictionary:

https://wiki.crystallography.net/cif/dictionaries/ddl1/cif_dft/

Can I have some sample CIF files using this dictionary to be sure I 
understand the fields ?

Results from CASTEP, Quantum Espresso are preferable (CP2K, CRYSTAL , 
VASP results are OK as well).

It will be nice to see the output form the QM program and the CIF to 
validate the data correspondence ...

2) Can i search in COD only for calculated structures  (and e.g. specify 
some of the DFT fields) ?

3) How can I deposit recalculated structures (corresponding to some CSD 
or COD structures) ? Will they do not mix with experimental structures ?

Michal Husak

UCT Prague



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