[CP2K-user] [CP2K:18699] modification of CELL_ parameters
Krack Matthias
matthias.krack at psi.ch
Mon Apr 24 16:08:40 UTC 2023
Without the full input, it is difficult to give further hints.
Von: cp2k at googlegroups.com <cp2k at googlegroups.com> Im Auftrag von oandr... at gmail.com
Gesendet: Montag, 24. April 2023 17:30
An: cp2k <cp2k at googlegroups.com>
Betreff: Re: [CP2K:18699] modification of CELL_ parameters
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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