# 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).

  1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 &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¶

  1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 { "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:

  1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 &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.