| 19 |
|
# Note that builders will rewrite the number of molecules in each component |
| 20 |
|
# to match the number of lattice sites. |
| 21 |
|
# |
| 22 |
+ |
# The velocitizer command takes the FCC.md file and resamples the velocities |
| 23 |
+ |
# from a Maxwell-Boltzmann distribution set to 100K: |
| 24 |
+ |
# |
| 25 |
|
../../bin/simpleBuilder -o FCC.md --nx=5 --ny=5 --nz=5 --density=1.0 one_component.md |
| 26 |
+ |
../../bin/velocitizer -o FCC-100K.md -t 100 FCC.md |
| 27 |
|
# |
| 28 |
|
# Example 2: |
| 29 |
|
# Builds an FCC lattice from the <MetaData> block in three_component.md |
| 35 |
|
# to match the number of lattice sites. |
| 36 |
|
# |
| 37 |
|
../../bin/randomBuilder -o random_FCC.md --nx=4 --ny=4 --nz=4 --density=1.0 --molFraction=0.4 --molFraction=0.4 three_component.md |
| 38 |
+ |
../../bin/velocitizer -o random_FCC-100K.md -t 100 random_FCC.md |
| 39 |
|
# |
| 40 |
|
# Example 3: |
| 41 |
|
# Builds a spherical nanoparticle (FCC) from the <MetaData> block in gold.md |
| 47 |
|
# to match the number of lattice sites. |
| 48 |
|
# |
| 49 |
|
../../bin/nanoparticleBuilder -o gold_sphere.md --radius=30.0 --latticeConstant=4.09 gold.md |
| 50 |
+ |
../../bin/velocitizer -o gold_sphere-500K.md -t 500.0 gold_sphere.md |
| 51 |
|
# |
| 52 |
|
# Example 4: |
| 53 |
|
# Builds a random alloy spherical nanoparticle (FCC) from the <MetaData> |
| 60 |
|
# to match the number of lattice sites. |
| 61 |
|
# |
| 62 |
|
../../bin/nanoparticleBuilder -o Au_Ag_alloy.md --radius=30.0 --latticeConstant=4.09 --molFraction=0.4 bimetallic.md |
| 63 |
+ |
../../bin/velocitizer -o Au_Ag_alloy-600K.md -t 600 Au_Ag_alloy.md |
| 64 |
|
# |
| 65 |
|
# Example 5: |
| 66 |
|
# Builds a Au(core)-Ag(shell) spherical nanoparticle (FCC) from the <MetaData> |
| 72 |
|
# Note that builders will rewrite the number of molecules in each component |
| 73 |
|
# to match the number of lattice sites. |
| 74 |
|
# |
| 75 |
< |
../../bin/nanoparticleBuilder -o Au\(core\)-Ag\(shell\).md --radius=30.0 --latticeConstant=4.09 --shellRadius=12.5 bimetallic.md |
| 75 |
> |
../../bin/nanoparticleBuilder -o Au-core-Ag-shell.md --radius=30.0 --latticeConstant=4.09 --shellRadius=12.5 bimetallic.md |
| 76 |
> |
../../bin/velocitizer -o Au-core-Ag-shell-800K.md -t 800.0 Au-core-Ag-shell.md |
| 77 |
|
# |
| 78 |
|
# Example 6: |
| 79 |
|
# Reverses example 5 by building a Ag(core)-Au(shell) spherical nanoparticle. |
| 87 |
|
# but since the components are reversed in this example, both are specified: |
| 88 |
|
# |
| 89 |
|
# |
| 90 |
< |
../../bin/nanoparticleBuilder -o Ag\(core\)-Au\(shell\).md --radius=30.0 --latticeConstant=4.09 --shellRadius=30.0,12.5 bimetallic.md |
| 90 |
> |
../../bin/nanoparticleBuilder -o Ag-core-Au-shell.md --radius=30.0 --latticeConstant=4.09 --shellRadius=30.0,12.5 bimetallic.md |
| 91 |
> |
../../bin/velocitizer -o Ag-core-Au-shell-800K.md -t 800.0 Ag-core-Au-shell.md |
| 92 |
|
# |
| 93 |
|
# Example 7: |
| 94 |
|
# Builds a Au(core)-Ag(shell) spherical nanoparticle (FCC) from the <MetaData> |
| 101 |
|
# around the bimetallic interface: |
| 102 |
|
# |
| 103 |
|
../../bin/nanoparticleBuilder -o vacancy_interface.md --radius=20.0 --latticeConstant=4.09 --shellRadius=12.5 --vacancyPercent=70 --vacancyInnerRadius=9.5 --vacancyOuterRadius=15.5 bimetallic.md |
| 104 |
+ |
../../bin/velocitizer -o vacancy_interface-800K.md -t 800 vacancy_interface.md |
| 105 |
|
# |
| 106 |
|
# Example 8: |
| 107 |
|
# Builds a random alloy spherical nanoparticle with 30% vacancies using the |
| 111 |
|
# vacancy_alloy.md |
| 112 |
|
# |
| 113 |
|
../../bin/nanoparticleBuilder -o vacancy_alloy.md --radius=30.0 --latticeConstant=4.09 --molFraction=0.4 --vacancyPercent=80 bimetallic.md |
| 114 |
+ |
../../bin/velocitizer -o vacancy_alloy-900K.md -t 900 vacancy_alloy.md |
