I appreciate the help. If ESM does not require this symmetry, can you
explain what is meant by the manual's statement of:
:
"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 settingnosym
<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 want to make sure I am in compliance with the manual's specifications,
and I clearly must not understand what that means if I misinterpreted it
to mean it requires symmetry along the z axis.
Separately, given that we have no symmetry in xy, is it logically
necessary to "cap" boundary atoms with hydrogens (or the like) to avoid
artifacts at the boundary?
On 7/28/17 6:41 PM, 大谷実 wrote:
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 settingnosym
<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]>
---------------------------------------------------------------------------------------------------------
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 settingnosym
<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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