[CP2K-user] [CP2K:18695] modification of CELL_ parameters

[Krack Matthias]

Hi Andres

The keyword SYMMETRY MONOCLINIC_GAMMA_AB changes the cell as requested. Drop that keyword, if you want to keep the cell vectors from your input.

HTH

Matthias

From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of oandr... at gmail.com <oandresg15 at gmail.com>
Date: Monday, 24 April 2023 at 16:33
To: cp2k <cp2k at googlegroups.com>
Subject: [CP2K:18695] modification of CELL_ parameters
Dear Cp2k users and developers,

I was wondering if you could help me with a doubt i have ,
does cp2k modifies the cell vectors (applies an operation to them) once you set up a cell opt calculations

for example
say you have a systems with these cell parameters in the input file
      &CELL
         A -1.59515785     -2.7628944422923 -3.9070099102745e-16
         B -1.59515785     2.7628944422923 1.9535049551373e-16
         C 0.0             0.0             -14.879004
         MULTIPLE_UNIT_CELL 4 4 1
         SYMMETRY MONOCLINIC_GAMMA_AB


but once the simulations starts it becomes

CELL_TOP| Volume [angstrom^3]:                                      2098.417005
 CELL_TOP| Vector a [angstrom    12.761     0.000     0.000   |a| =    12.761263
 CELL_TOP| Vector b [angstrom    -6.381    11.052     0.000   |b| =    12.761263
 CELL_TOP| Vector c [angstrom     0.000     0.000    14.879   |c| =    14.879004
 CELL_TOP| Angle (b,c), alpha [degree]:                                90.000000
 CELL_TOP| Angle (a,c), beta  [degree]:                                90.000000
 CELL_TOP| Angle (a,b), gamma [degree]:                               120.000000
 CELL_TOP| Requested initial symmetry:                       MONOCLINIC_GAMMA_AB
 CELL_TOP| Numerically orthorhombic:                                          NO

So if you notices the magnitudes are the same but vector a, and b are in a different basis.
Is there a way to avoid this ?

best

Andres Ortega

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