Dear Robert,
Besides Lorenzo’s message, I can add one more thing. ESM does not require
symmetry along z-axis, so you do not need to put an additional adsorbate
molecule on the bottom.
Also requires symmetry checking to be
disabled along z, either by setting
nosym<http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#nosym>
= .TRUE.
or by very slight displacement (i.e., 5e-4 a.u.)
of the slab along z.
Best regard,
Minoru
--------------------------------------------------------------------------------------------------------
Minoru Otani
National Institute of Advanced Industrial Science and Technology
Research Centre for Computational Design of Advanced Functional Materials
email : [email protected]<mailto:[email protected]>
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On Jul 29, 2017, at 5:15, Lorenzo Paulatto <[email protected]>
wrote:
It does not matter, it is only need to be roughly centered
--
Lorenzo Paulatto
Written on a virtual keyboard with real fingers
On 28 Jul 2017 9:36 p.m., "Dr. Robert Molt Jr."
<[email protected]<mailto:[email protected]>>
wrote:
Good evening,
I am confused by the "centering" requirements of ESM. It is stated that:
Requires cell with a_3 lattice vector along z,
normal to the xy plane, with the slab centered
around z=0. Also requires symmetry checking to be
disabled along z, either by setting
nosym<http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#nosym>
= .TRUE.
or by very slight displacement (i.e., 5e-4 a.u.)
of the slab along z.
I have constructed a slab which is symmetric about the xy plane and centered
around z=0 contour. This is fine and good.
However, once I add the adsorbate molecule, I cannot have symmetry...unless it
is intended that I add the same adsorbate molecule on the "bottom" of the
simulation, too? I am unclear what is meant by the slab being "centered."
Center of mass? Center of symmetry?
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