/doc/ase/structure.py

https://gitlab.com/vote539/ase · Python · 35 lines · 29 code · 5 blank · 1 comment · 3 complexity · bce88daa4c865b6bacd1ad8e7264fbf1 MD5 · raw file 

    

  1. # creates: a1.png a2.png a3.png cnt1.png cnt2.png gnr1.png gnr2.png
    2. 

  2. from ase.io import write
    3. 

  3. from ase.lattice import bulk
    4. 

  4. from ase.structure import nanotube, graphene_nanoribbon
    5. 

  5. import numpy as np
    6. 

  6. 

  7. for i, a in enumerate([
    8. 

  8.     bulk('Cu', 'fcc', a=3.6),
    9. 

  9.     bulk('Cu', 'fcc', a=3.6, orthorhombic=True),
    10. 

  10.     bulk('Cu', 'fcc', a=3.6, cubic=True)]):
    11. 

  11.     write('a%d.pov' % (i + 1), a,
    12. 

  12.           show_unit_cell=2, display=False, run_povray=True)
    13. 

  13. 

  14. cnt1 = nanotube(6, 0, length=4)
    15. 

  15. cnt1.rotate('x', 'z', rotate_cell=True)
    16. 

  16. cnt2 = nanotube(3, 3, length=6, bond=1.4, symbol='Si')
    17. 

  17. cnt2.rotate('x', 'z', rotate_cell=True)
    18. 

  18. 

  19. for i, a in enumerate([cnt1, cnt2]):
    20. 

  20.     write('cnt%d.pov' % (i + 1), a,
    21. 

  21.           show_unit_cell=2, display=False, run_povray=True)
    22. 

  22. 

  23. ind = [2, 0, 1]
    24. 

  24. gnr1 = graphene_nanoribbon(3, 4, type='armchair', saturated=True)
    25. 

  25. gnr1.set_cell(np.diag(gnr1.cell)[ind])
    26. 

  26. gnr1.positions = gnr1.positions[:, ind]
    27. 

  27. gnr2 = graphene_nanoribbon(2, 6, type='zigzag', saturated=True,
    28. 

  28.                            C_H=1.1, C_C=1.4, vacuum=3.0, 
    29. 

  29.                            magnetic=True, initial_mag=1.12)
    30. 

  30. gnr2.set_cell(np.diag(gnr2.cell)[ind])
    31. 

  31. gnr2.positions = gnr2.positions[:, ind]
    32. 

  32. 

  33. for i, a in enumerate([gnr1, gnr2]):
    34. 

  34.     write('gnr%d.pov' % (i + 1), a,
    35. 

  35.           show_unit_cell=2, display=False, run_povray=True)
    36.