pwtools.pwscf.atpos_str

pwtools.pwscf.atpos_str(symbols, coords, fmt='%.16e', zero_eps=None, eps=np.float64(2.220446049250313e-16), delim='    ')[source]

Convenience function to make a string for the ATOMIC_POSITIONS section of a pw.x input file.

Parameters:

  • symbols (sequence) – strings with atom symbols, (natoms,), must match with the rows of coords

  • coords (array (natoms, 3)) – with atomic coords, can also be (natoms, >3) to add constraints on atomic forces in PWscf

  • eps (float) – Print values as 0.0 where abs(coords[i,j]) < eps. If eps < 0.0, then disable this.

  • delim (str) – delimiter between columns

Return type:

string

Examples

>>> print atpos_str(['Al', 'N'], array([[0,0,0], [0,0,1.]]))
Al      0.0000000000    0.0000000000    0.0000000000
N       0.0000000000    0.0000000000    1.0000000000