root / prepareQMX / qmx.py @ 10
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#!/usr/bin/env python
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from ase.embed import Embed |
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from ase.io.vasp import read_vasp |
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from ase.calculators.qmx import Qmx |
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from ase.calculators.vasp import Vasp |
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from ase.optimize import QuasiNewton |
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high_level=Vasp(write_input=False)
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low_level=Vasp(write_input=False)
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qmx=Qmx(high_level, low_level) |
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system=read_vasp('POSCAR')
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cluster=read_vasp('POSCAR')
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embed=Embed(system, cluster, cell_cluster="Auto")
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embed.embed() |
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embed.set_calculator(qmx) |
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job=QuasiNewton(embed, trajectory="embed.traj")
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job.run(fmax=0.01, steps=100) |