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

[Matthias Krack]

Hi Nuri

MAX_SCF=0 will suppress any SCF iteration. You may try to set EPS_SCF to a 
large value like 1E6 to enforce an immediate SCF convergence, but you will 
probably run into new trouble, since the number of MOs on the restart file 
might not match.

Best

Matthias

On Friday, 3 February 2017 15:31:12 UTC+1, Nuri Yazdani wrote:
>
> Hi All,
> I would like to calculate the total energy and hartree_potential for a 
> system using HF, where I give a -RESTART.wfn file. The thing is, I want it 
> to do the calculation using the wavefunctions from the -RESTART.wfn file 
> without doing any SCF optimization steps (I want to calculate the total 
> energy of a molecule which is *instantaneously* charged, i.e. use the 
> wavefunctions found for the uncharged molecule to calculate the total 
> energy of the charged molecule). 
>
> I set in Section DFT (see attached file):
>                &SCF
> SCF_GUESS RESTART
> MAX_SCF 0
> EPS_SCF ${EPS_SCF}
> &OT
> PRECONDITIONER FULL_SINGLE_INVERSE
> &END
> &OUTER_SCF
> MAX_SCF 0
> EPS_SCF ${EPS_SCF}
> &END
> &END SCF
>
> along with 
>
> &PRINT
> &V_HARTREE_CUBE
> FILENAME ${FILE}_V.cube
> &END V_HARTREE_CUBE
> &MO_CUBES
> FILENAME ${FILE}.cube
> NLUMO  6
> NHOMO  6
> STRIDE 8 8 8
> WRITE_CUBE .TRUE.
> &END MO_CUBES
> &PDOS 
> FILENAME ${FILE}.pdos
> NLUMO 1000
> &END PDOS
> &END PRINT
>  
> However, it seems with no SCF iterations, none of the files I ask for are 
> printed, and the calculations output file has only the standard start and 
> end text:
>
> **            Copyright (C) by CP2K developers group (2000 - 2017)         
>   **
>  **                                                                       
>     **
>
>  *******************************************************************************
>
>  ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):               
>  0.000000000000000
>
>
>
>  -------------------------------------------------------------------------------
>  -                                                                         
>     -
>  -                                DBCSR STATISTICS                         
>     -
>
> Does anyone know how I can get this to work?? Also, I havent been able to 
> test if this works yet or not, but is it possible to do this using a 
> -RESTART.wfn file from the same system but with different charged state, or 
> will this flag an error?
> cheers,
> Nuri
>
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