Template Examples

The present page contains example(s) of unit input templates, implemented using the templating engine, in order to generate the input files for the simulation engines supported on our platform.

Quantum ESPRESSO Example

For example, the input file template shown in the expandable section below, for a sample Quantum ESPRESSO calculation.

Template

The text below contains references to data that will be different for different materials, such as the number of atoms (nat flag).

&CONTROL
    calculation = 'scf'
    title = ''
    verbosity = 'low'
    restart_mode = '{{ input.RESTART_MODE }}'
    wf_collect = .true.
    tstress = .true.
    tprnfor = .true.
    outdir = {% raw %}'{{ JOB_WORK_DIR }}/outdir'{% endraw %}
    wfcdir = {% raw %}'{{ JOB_WORK_DIR }}/outdir'{% endraw %}
    prefix = '__prefix__'
    pseudo_dir = {% raw %}'{{ JOB_WORK_DIR }}/pseudo'{% endraw %}
/
&SYSTEM
    ibrav = {{ input.IBRAV }}
    nat = {{ input.NAT }}
    ntyp = {{ input.NTYP }}
    ecutwfc = {{ cutoffs.wavefunction }}
    ecutrho = {{ cutoffs.density }}
    occupations = 'smearing'
    degauss = 0.005
/
&ELECTRONS
    diagonalization = 'david'
    diago_david_ndim = 4
    diago_full_acc = .true.
    mixing_beta = 0.3
    startingwfc = 'atomic+random'
/
&IONS
/
&CELL
/
ATOMIC_SPECIES
{{ input.ATOMIC_SPECIES }}
ATOMIC_POSITIONS crystal
{{ input.ATOMIC_POSITIONS }}
CELL_PARAMETERS angstrom
{{ input.CELL_PARAMETERS }}
K_POINTS automatic
{% for d in kgrid.dimensions %}{{d}} {% endfor %}{% for s in kgrid.shifts %}{{s}} {% endfor %}

Context

{
    "kgridExtraData": {
        "materialHash": "a665723ef7429caef6ca89385fe25bae"
    },
    "kgrid": {
        "dimensions": [
            10,
            10,
            10
        ],
        "shifts": [
            0,
            0,
            0
        ],
        "KPPRA": 2000,
        "preferKPPRA": false
    },
    "inputExtraData": {
        "materialHash": "a665723ef7429caef6ca89385fe25bae"
    },
    "input": {
        "IBRAV": 0,
        "RESTART_MODE": "from_scratch",
        "NAT": 2,
        "NTYP": 1,
        "ATOMIC_POSITIONS": "Si 0.000000000 0.000000000 0.000000000\nSi 0.250000000 0.250000000 0.250000000",
        "CELL_PARAMETERS": "3.348920236 0.000000000 1.933500000\n1.116306745 3.157392278 1.933500000\n0.000000000 0.000000000 3.867000000",
        "ATOMIC_SPECIES": "Si 28.0855 si_pbe_gbrv_1.0.upf"
    },
    "isInputEdited": false,
    "cutoffsExtraData": {
        "materialHash": "a665723ef7429caef6ca89385fe25bae"
    },
    "cutoffs": {
        "wavefunction": 40,
        "density": 200
    }
}

Rendered Output

Design-time Render

For Silicon FCC as a default material, the resulting text of the unit input, will be as shown as below:

&CONTROL
    calculation = 'scf'
    title = ''
    verbosity = 'low'
    restart_mode = 'from_scratch'
    wf_collect = .true.
    tstress = .true.
    tprnfor = .true.
    outdir = '{{ JOB_WORK_DIR }}/outdir'
    wfcdir = '{{ JOB_WORK_DIR }}/outdir'
    prefix = '__prefix__'
    pseudo_dir = '{{ JOB_WORK_DIR }}/pseudo'
/
&SYSTEM
    ibrav = 0
    nat = 2
    ntyp = 1
    ecutwfc = 40
    ecutrho = 200
    occupations = 'smearing'
    degauss = 0.005
/
&ELECTRONS
    diagonalization = 'david'
    diago_david_ndim = 4
    diago_full_acc = .true.
    mixing_beta = 0.3
    startingwfc = 'atomic+random'
/
&IONS
/
&CELL
/
ATOMIC_SPECIES
Si 28.0855 si_pbe_gbrv_1.0.upf
ATOMIC_POSITIONS crystal
Si 0.000000000 0.000000000 0.000000000
Si 0.250000000 0.250000000 0.250000000
CELL_PARAMETERS angstrom
3.348920236 0.000000000 1.933500000
1.116306745 3.157392278 1.933500000
0.000000000 0.000000000 3.867000000
K_POINTS automatic
10 10 10 0 0 0

Runtime Render

In the rendered text of the unit above, there are still flags that are not resolved, such as {{JOB_WORK_DIR}}, for example. These will be rendered during the Run time, as explained here.