[CP2K-user] [CP2K:16494] Re: NaCL: mult-unit-cell gives a deformation

[Victor Volkov]

Dear Fabian:
thank you very much for the kind explanation.
:-)
Victor

On Mon, Jan 24, 2022 at 4:12 PM fabia... at gmail.com <fabianducry at gmail.com>
wrote:

> 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
>>
>>
>>
>>
>>
>>
>> --
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