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114 lines
3.6 KiB
114 lines
3.6 KiB
# Create
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```
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cacmb --create name element_type lattice_parameter esize
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```
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Mode create has the following parameters:
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`name` - User defined name that either defines the atom type or the lattice type if using the basis option. If the basis command is not called then name must be an element.
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`element_type` - Specifies which element type to use, this dictates the crystal being build. Current acceptable options for element_type are:
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* FCC - Uses the Rhombohedral primitive fcc unit cell as the finite element.
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`lattice_parameter` - The lattice parameter for the crystal structure.
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`esize` - Number of atoms per edge of the finite element. A value of 2 signifies full atomistic resolution and is the lowest number acceptable.
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**Example**
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```
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cacmb --create Cu fcc 3.615 11
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```
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Creates a copper fcc element with a lattice parameter of 3.615 with 11 atoms per side
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## Optional keywords
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Below are optional keywords that must directly follow after the esize command and before any options or filenames are passed
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### Orient
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```
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orient [hkl] [hkl] [hkl]
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```
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The default orientation that is built is `[100] [010] [001]`.
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If this keyword is present then the user must provide the orientation matrix in form `[hkl] [hkl] [hkl]` without spaces.
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Currently only accepts whole number values for `[hkl]`.
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*Example:* `orient [-112] [110] [-11-1]`
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### Duplicate
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```
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duplicate numx numy numz
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```
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The default duplicate is `1 1 1`.
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This is used to replicate elements along each dimension.
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The unit of duplication is the lattice periodicity length times the size of elements being duplicated.
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`numx numy numz` dicate the number of duplications units in the x,y, and z dimensions.
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This keyword **cannot** be used with the `dim` command.
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*Example:* `duplicate 10 10 10`
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### Dim
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```
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dim dimx dimy dimz
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```
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There is no default `dim` as `duplicate` is the default option.
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This command assigns a box with user-assigned dimensions and fills it with the desired element size.
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**Note:** using dim may not result in periodic cells unless the origin of the cell is shifted from 0,0,0.
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*Example:* `dimensions 100 100 100`
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### Origin
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```
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origin x y z
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```
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This keyword is used to set the origin of the simulation cell.
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When using the `duplicate` command, the origin is set to the minimum position of the rotated element.
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When using the `dim` command the default origin is `(0,0,0)`.
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When using the `dim` command for building it may become necessary to shift the origin of the simulation cell in order to produce a periodic simulation.
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This origin can be retrieved by first running `--create` with `duplicate 1 1 1`.
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*Example:* `origin 10 0 1`
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### Basis
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```
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basis basisnum bname bx by bz
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```
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This function allows you to define a custom basis to be used at every lattice point.
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The parameters for this keyword are:
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- `basisnum` - The number of atoms in the basis
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- `bname` - The type of the basis atom (e.g. Cu or Si)
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- `bx by bz` - The position of the basis atom.
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`bname bx by bz` must be repeated `basisnum` times for this command.
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*Example:*
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`basis 2 Si 0 0 0 Si 1.35775 1.35775 1.35775` when used with the `fcc` element produces a diamond structure with Si.
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### efill
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```
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efill
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```
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This command attempts to maximize the degree of coarse-graining by iterating through esizes smaller than the user specified when filling in the jagged boundaries to create a periodic block.
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This command will iterate through element sizes from the user specified `esize-2` to a minimum esize of 11.
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Below is an example of a model without efill and a model with efill.
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*Model without efill*
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*Model with efill*
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