[CP2K-user] [CP2K:20867] Re: Request and Read wavefunction file

[ChStCo]

Thank you!
For my DFT with periodic boundary conditions calculation the only 
information that seems to change in the restart file are the lattice 
parameters and atomic coordinates.
Is 
- FORCE_EVAL <https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL.html>/
- DFT <https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT.html>/
- SCF/*SCF_GUESS RESTART* therefore equivalent to just copying these 
information into the input file or am I missing something here?

On Tuesday 5 November 2024 at 12:50:57 UTC-5 Marcella Iannuzzi wrote:

>
>    Hi .....
>
>
>    For DFT: 
>
>
>    
>    
>
>    - FORCE_EVAL <https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL.html>
>    /
>    - DFT <https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT.html>/
>    - SCF 
>    <https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/SCF.html>/
>    - PRINT 
>    <https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/SCF/PRINT.html>
>    /
>    - RESTART
>
>
>
>    - FORCE_EVAL <https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL.html>
>    /
>    - DFT <https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT.html>/
>    - SCF/*SCF_GUESS RESTART*
>
>
>    -    Regards
>
> Marcella
>
> On Tuesday, November 5, 2024 at 6:19:31 PM UTC+1 ChStCo wrote:
>
>> Hi, would anyone please so nice to let me know where I can find the 
>> documentation on how to request the output of a wavefunction file and how 
>> to read it into a new calculation. Best, Stevie
>
>

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