From d350f46a2c58cc008c7f887caa6793a910e11423 Mon Sep 17 00:00:00 2001 From: Aidan Thompson Date: Mon, 7 Dec 2020 09:22:34 -0700 Subject: [PATCH] Fixed error in Wurtzite script and added more explanation --- doc/src/lattice.rst | 14 +++++++++----- 1 file changed, 9 insertions(+), 5 deletions(-) diff --git a/doc/src/lattice.rst b/doc/src/lattice.rst index da4e0b7e5e..e937541864 100644 --- a/doc/src/lattice.rst +++ b/doc/src/lattice.rst @@ -251,12 +251,16 @@ in commands that use the spacings should be decipherable. ---------- -Example commands for generating a Wurtzite crystal (courtesy -of Aidan Thompson), with its 8 atom unit cell. +Example commands for generating a Wurtzite crystal. +The lattice constants approximate those of CdSe. +The :math:`\sqrt{3}\times 1` orthorhombic supercell is used +with the x, y, and z directions oriented +along :math:`[\bar{1}\bar{2}30]`, +:math:`[10\bar{1}0]`, and :math:`[0001]`, respectively. .. code-block:: LAMMPS - variable a equal 4.340330 + variable a equal 4.34 variable b equal $a*sqrt(3.0) variable c equal $a*sqrt(8.0/3.0) @@ -264,8 +268,8 @@ of Aidan Thompson), with its 8 atom unit cell. variable five6 equal 5.0/6.0 lattice custom 1.0 & - a1 $a 0.0 0.0 & - a2 0.0 $b 0.0 & + a1 $b 0.0 0.0 & + a2 0.0 $a 0.0 & a3 0.0 0.0 $c & basis 0.0 0.0 0.0 & basis 0.5 0.5 0.0 &