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Fixed error in Wurtzite script and added more explanation

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Aidan Thompson
2020-12-07 09:22:34 -07:00
parent 5ea9d97024
commit d350f46a2c
1 changed files with 9 additions and 5 deletions
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doc/src/lattice.rst
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@ -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 &