/doc/ase/calculators/dftb_ex1_relax.py

https://gitlab.com/vote539/ase · Python · 19 lines · 14 code · 5 blank · 0 comment · 0 complexity · 08973c17c76c6c28d0ed8fbb5a290bc4 MD5 · raw file 

    

  1. from ase.calculators.dftb import Dftb
    2. 

  2. from ase.optimize import QuasiNewton
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  3. from ase.io import write
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  4. 

  5. from ase.structure import molecule
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  6. test = molecule('H2O')
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  7. test.set_calculator(Dftb(label='h2o',
    8. 

  8.                          atoms=test,
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  9.                          Hamiltonian_MaxAngularMomentum_='',
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  10.                          Hamiltonian_MaxAngularMomentum_O='"p"',
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  11.                          Hamiltonian_MaxAngularMomentum_H='"s"',
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  12.                          ))
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  13. 

  14. dyn = QuasiNewton(test, trajectory='test.traj')
    15. 

  15. dyn.run(fmax=0.01)
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  16. write('test.final.xyz', test)
    17.