pwtools.io.wien_sgroup_input

pwtools.io.wien_sgroup_input(struct, lat_symbol='P')[source]

Generate input for WIEN2K’s sgroup symmetry analysis tool.

length: can be any

Parameters:

  • struct (Structure instance)

  • lat_symbol (str, e.g. 'P')

Notes

From sgroup’s README

/ ------------------------------------------------------------
/ in input file symbol "/" means a comment
/ and trailing characters are ignored by the program

/ empty lines are allowed

P  /type of lattice; choices are P,F,I,C,A

/  parameters of cell:
/  lengths of the basis vectors and
/  angles (degree unit is used)  alpha=b^c  beta=a^c  gamma=a^b
/   |a|  |b|   |c|               alpha  beta  gamma

   1.0   1.1   1.2                90.   91.    92.

/Number of atoms in the cell
4

/List of atoms
0.1 0.2 0.3  / <-- Atom positions in units of the vectors a b c
Al           / <-- name of this atom

0.1 0.2 0.4  /....
Al1

0.2 0.2 0.3
Fe

0.1 0.3 0.3
Fe

/ ——————————————————————