Author Topic: Phonon Bandstructures and "strained" unit cells  (Read 2209 times)

0 Members and 1 Guest are viewing this topic.

Offline markmick

  • Heavy QuantumATK user
  • ***
  • Posts: 36
  • Country: us
  • Reputation: 0
    • View Profile
I'm unable to create Phonon bandstructures Routes for "strained" unit cells.  I can successfully create them for unstrained poscars based on the Phonon Tutorial.

The PhononBandstructure scripter won't allow Routes beyond G.  I try to type in "G, M, K, G" and the text field prevents me from typing in anything other than G.  This makes sense I suppose, since the symmetry has been altered for strained unit cells.   But is there a work-around? 

Thanks,
Mark

Offline Anders Blom

  • QuantumATK Staff
  • Supreme QuantumATK Wizard
  • *****
  • Posts: 5411
  • Country: dk
  • Reputation: 89
    • View Profile
    • QuantumATK at Synopsys
Re: Phonon Bandstructures and "strained" unit cells
« Reply #1 on: May 3, 2016, 00:12 »
If some symmetry is still present, like if you just stretched a hexagonal crystal in C, or you turned a cubic one into tetragonal by uniaxial strain, then you just need to convert the cell from UnitCell to the correct Bravais lattice. Use the Builder>Bulk tools>Lattice parameters, but take care that "Keep coordinates" is set to fractional else you may destroy the structure.