[CP2K-user] [CP2K:18699] modification of CELL_ parameters
oandr...@gmail.com
oandresg15 at gmail.com
Mon Apr 24 15:30:27 UTC 2023
Dear Mathias,
I tried the KEEP_ANGLES, and indeed it keeps the cell vectors, but only the
first step, after that it applies the same transformation .
CELL_REF| Volume [angstrom^3]:
2098.417005
CELL_REF| Vector a [angstrom -6.381 -11.052 -0.000 |a| =
12.761263
CELL_REF| Vector b [angstrom -6.381 11.052 0.000 |b| =
12.761263
CELL_REF| Vector c [angstrom 0.000 0.000 -14.879 |c| =
14.879004
CELL_REF| Angle (b,c), alpha [degree]:
90.000000
CELL_REF| Angle (a,c), beta [degree]:
90.000000
CELL_REF| Angle (a,b), gamma [degree]:
120.000000
CELL_REF| Numerically orthorhombic:
NO
CELL_OPT| Pressure tolerance [bar]:
100.0
CELL_OPT| Keep angles between the cell vectors:
YES
CELL_OPT| Keep cell symmetry:
NO
CELL_OPT| Constraint:
NONE
*** STARTING CELL OPTIMIZATION
***
CELL| Volume [angstrom^3]:
2098.417005
CELL| Vector a [angstrom]: 12.761 0.000 0.000 |a| =
12.761263
CELL| Vector b [angstrom]: -6.381 11.052 0.000 |b| =
12.761263
CELL| Vector c [angstrom]: 0.000 0.000 14.879 |c| =
14.879004
CELL| Angle (b,c), alpha [degree]:
90.000000
CELL| Angle (a,c), beta [degree]:
90.000000
CELL| Angle (a,b), gamma [degree]:
120.000000
CELL| Numerically orthorhombic:
NO
CELL| Volume [angstrom^3]:
2083.849671
CELL| Vector a [angstrom]: 12.727 0.000 0.000 |a| =
12.726904
CELL| Vector b [angstrom]: -6.363 11.022 0.000 |b| =
12.726904
CELL| Vector c [angstrom]: 0.000 0.000 14.856 |c| =
14.855602
CELL| Angle (b,c), alpha [degree]:
90.000000
CELL| Angle (a,c), beta [degree]:
90.000000
CELL| Angle (a,b), gamma [degree]:
120.000000
CELL| Numerically orthorhombic:
NO
I wonder if is possible to stop this behaviour ,
best,
Andres Ortega
El lunes, 24 de abril de 2023 a la(s) 17:09:45 UTC+2, Krack Matthias
escribió:
> Yes, you can try KEEP_ANGLES, but this is not exactly the same constraint,
> because a and b are allowed to differ in length.
>
>
>
> Matthias
>
>
>
> *From: *cp... at googlegroups.com <cp... at googlegroups.com> on behalf of
> oandr... at gmail.com <oandr... at gmail.com>
> *Date: *Monday, 24 April 2023 at 16:56
> *To: *cp2k <cp... at googlegroups.com>
> *Subject: *Re: [CP2K:18697] modification of CELL_ parameters
>
> Dear Mathias ,
>
> thank you for your email
>
>
>
> However how can I make a cell opt, where I keep the symmetry,
>
> then I should just use KEEP_ANGLES , will it be enough?
>
>
>
> best
>
>
>
> Andres
>
>
>
> El lunes, 24 de abril de 2023 a la(s) 16:40:52 UTC+2, Krack Matthias
> escribió:
>
> 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: *cp... at googlegroups.com <cp... at googlegroups.com> on behalf of
> oandr... at gmail.com <oandr... at gmail.com>
> *Date: *Monday, 24 April 2023 at 16:33
> *To: *cp2k <cp... 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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