[CP2K-user] [CP2K:16492] Re: NaCL: mult-unit-cell gives a deformation

[fabia...@gmail.com]

Dear Victor,

You have the same number of atoms in both the 1x1x1 and the "2x2x2" 
systems. The problem is that you only increased the size of the cell but 
not the number of atoms. You need MULTIPLE_UNIT_CELL in both the &CELL and 
&TOPOLOGY sections as described here:
https://manual.cp2k.org/cp2k-9_1-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS/CELL.html#MULTIPLE_UNIT_CELL
*"The same keyword in SUBSYS%TOPOLOGY%MULTIPLE_UNIT_CELL should be modified 
in order to affect the coordinates specification."* 

Cheers,
Fabian
On Sunday, 23 January 2022 at 13:00:37 UTC+1 volk... at gmail.com wrote:

> Good day:
> I was testing NaCl unit cell optimization using
>
> &CELL_OPT: KEEP_SYMMETRY & KEEP_ANGLES
> &GEO_OPT: LBFGS
> GPW
> EPS_DEFAULT 1.0E-12
> DZVP
> &DIAGONALIZATION: STANDARD
> CUTOFF 1000
> REL_CUTOFF 50
> DFTD3 ... R_CUTOFF 15
>
> It runs fine, 
> however, when I turn on
> MULTIPLE_UNIT_CELL  2 2 2 
> the optimization leads to a peculear deformatin.
>
> I anticipate that, may be, the selectinof DZVP
> under CUTOFF 1000
> and in presence of DFTD3 
> may not respect well the electronic nature of Na+ and Cl-
> while under the extended space  2 2 2.
>
> I attach the relevant files.
> Would one comment - I be thankful.
> Victor
>
> PS: I should add that 
> I tested OT for 111 - runs very fast and very well.
> At the same time, using
> OPTIMIZER CG generates complete trash.
> Victor
>
>
>
>
>
>
>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/e59f5a63-51cd-4eaf-a4af-e1b932e8cecan%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220124/36f2022d/attachment.htm>