[CP2K:4772] Re: Semiempirical Geometry Optimization calculation with periodic boundary condition

[Bharat Sharma]

Hello Alexey,

Thank you for your reply. Here is my input. I took from cp2k TEST folder.
This input works perfectly for NON-PERIODIC systems to do geometry
optimization.

Thank you.

Bharat
**************************************************
&FORCE_EVAL
  METHOD Quickstep
  &DFT
   CHARGE 0
   UKS T
    &QS
      METHOD AM1
      &SE
      &END SE
    &END QS
    &SCF
      SCF_GUESS ATOMIC
    &END SCF
  &END DFT
  &SUBSYS
    &CELL
      ABC 12.42 12.42 12.42
      PERIODIC XYZ
    &END CELL
    &COORD
................................................
...............................................
...............................................
    &END COORD
  &END SUBSYS
&END FORCE_EVAL
&MOTION
  &GEO_OPT
   MAX_ITER 5000
  &END GEO_OPT
&END MOTION
&GLOBAL
  PROJECT 64-water
  RUN_TYPE GEO_OPT
&END GLOBAL
************************************************************


On Wed, Nov 6, 2013 at 11:29 PM, Alexey Nesternko <comco... at gmail.com>wrote:

> Can you attach cp2k input files for direct reproduce of your calculations
> (ALL files that needed for calculation)?
>
> среда, 6 ноября 2013 г., 20:13:26 UTC+4 пользователь bharat написал:
>>
>> Hello Everyone,
>>
>> I am trying to perform geometry optimization calculation using
>> semiempirical methods AM1, PM3, RM1, and PM6 with periodic boundary
>> condition for bulk water (64 water molecules, initial structure is from M.
>> D. Ben et al. J. Phys. Chem. Lett. 4, 3753 (2013)) . It is found that SCF
>> is not converged and the structures are very bad. (O-H bond lengths
>> increased to 5-8 A and structure is not converged.)
>>
>> Does anyone have experience using semiempirical methods for PBC
>> calculation? Please see the .xyz file using AM1 method.
>>
>> All suggestions are appreciated.
>>
>> Thank you.
>>
>> Bharat Sharma
>>
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