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

[Nuri Yazdani]

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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20170203/89df515a/attachment.htm>