Computing total energy with -RESTART.wfn and no SCF iterations

[Matthias Krack]

Hi Nuri

you could try the ADDED_MOS keyword 
<https://manual.cp2k.org/cp2k-4_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/SCF.html#ADDED_MOS> 
(works with diagonalization) for the initial run with the uncharged system 
before you give up and close this thread.It should work if there are more 
MOs on the restart file than needed.

Best

Matthias


On Tuesday, 7 February 2017 11:47:24 UTC+1, Nuri Yazdani wrote:
>
>
> Thanks for the feedback Martin and Matthias! 
> Your trick worked Martin, I set the alpha to 0 and then checked the 
> energies and wavefunctions output form the calculation and they were 
> identical to those in the restart file. 
> However, you were right Matthias, I was not able to use a restart file for 
> a calculation with a different charge, as the number of MOs did not match 
> up. I will have to think of another way to calculate this....
> Anyways, just wanted to close the thread in case someone else may find it 
> helpful in the future.
> Cheers,
> Nuri
>
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