/doc/ase/calculators/dftb_ex2_relaxbyDFTB.py

https://gitlab.com/vote539/ase · Python · 28 lines · 20 code · 6 blank · 2 comment · 0 complexity · 7629962f36cd5555ececa98214de9575 MD5 · raw file 

    

  1. #!/usr/bin/env python
    2. 

  2. #
    3. 

  3. 

  4. import os
    5. 

  5. 

  6. from ase import Atoms
    7. 

  7. from ase.calculators.dftb import Dftb
    8. 

  8. from ase.optimize import QuasiNewton
    9. 

  9. from ase.io import write, read
    10. 

  10. 

  11. from ase.structure import molecule
    12. 

  12. test = molecule('H2O')
    13. 

  13. test.set_calculator(Dftb(label='h2o',atoms=test,
    14. 

  14. run_manyDftb_steps = True,
    15. 

  15. Driver_='ConjugateGradient',
    16. 

  16. Driver_MaxForceComponent='1E-4',
    17. 

  17. Driver_MaxSteps=1000,
    18. 

  18. Hamiltonian_MaxAngularMomentum_ = '',
    19. 

  19. Hamiltonian_MaxAngularMomentum_O = '"p"',
    20. 

  20. Hamiltonian_MaxAngularMomentum_H = '"s"',
    21. 

  21. ))
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  22. 

  23. dyn = QuasiNewton(test, trajectory='test.traj')
    24. 

  24. dyn.run(fmax=100, steps=0)
    25. 

  25. test = read('geo_end.gen')
    26. 

  26. write('test.final.xyz', test)
    27.