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input.yaml
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input.yaml
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calculations:
- element: Mo
lattice: bcc
lattice_constant: 3.158
mass: 95.95
equilibration_control: berendsen
md:
timestep: 0.002
n_cycles: 2000
mode: ts
n_equilibration_steps: 10000
n_iterations: 1
n_switching_steps: 25000
pair_coeff: '* * mo.fs.eam.alloy Mo'
pair_style: eam/alloy
pressure: 0.0
queue:
commands:
- conda activate calphy2
cores: 4
scheduler: local
reference_phase: solid
repeat:
- 10
- 10
- 10
temperature:
- 2700.0
- 3100.0
tolerance:
pressure: 0.5
- element: Mo
lattice: bcc
lattice_constant: 3.158
mass: 95.95
md:
barostat_damping: 0.1
thermostat_damping: 0.1
timestep: 0.002
n_cycles: 2000
mode: ts
n_equilibration_steps: 10000
n_iterations: 1
n_switching_steps: 25000
pair_coeff: '* * mo.fs.eam.alloy Mo'
pair_style: eam/alloy
pressure: 0.0
queue:
commands:
- conda activate calphy2
cores: 4
scheduler: local
reference_phase: liquid
repeat:
- 10
- 10
- 10
temperature:
- 2700.0
- 3100.0
tolerance:
pressure: 0.5