[Pw_forum] Single Chain of molecule

[Diep Vinh Quang]

Dear Pwscf users,

Could you please tell me what is the value of "ibrav" for one dimensional system?

For example, I would like to calculate the band structure of a chain of Polyethylene
C2H4. I can constructe the position of the atoms but I don't know how to declare the
bravais lattice.

Any helps are appricated.

Bests

Vinh
Ps. Ex          ATOMIC_POSITIONS {angstrom}
               C -0.6295585950 -0.4167504952 0
                H 0.0115649288 -1.048383796 0
                H -1.270682119 -1.048383796 0
                C 0.6295585950 0.4167504952 0
                H -0.0115649288 1.048383796 0
                 H 1.270682119 1.048383796 0