[CP2K-user] [CP2K:16488] NaCL: mult-unit-cell gives a deformation

[Victor Volkov]

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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