transforming displacements (phonons) into XCrySDen axsf file
Posted: Sun Aug 07, 2016 9:45 pm
Hello,
I have seen other topics asking questions how to visualize phonon modes, but nothing on how to transform info in the anaddb output file into an .axsf XCrySDen animation file.
I tried to find a pattern between eigendisplacements with anaddb output and an .axsf file generated using quantum espresso (same system with both abinit and QE) but with no luck.
the displacements are transformed some way into a value given in the .axsf file.
What are the units for the displacement vectors from anaddb? how are they normalized if they are? Is there some factor that involves the volume and/or $\pi$?
I have seen other topics asking questions how to visualize phonon modes, but nothing on how to transform info in the anaddb output file into an .axsf XCrySDen animation file.
I tried to find a pattern between eigendisplacements with anaddb output and an .axsf file generated using quantum espresso (same system with both abinit and QE) but with no luck.
the displacements are transformed some way into a value given in the .axsf file.
What are the units for the displacement vectors from anaddb? how are they normalized if they are? Is there some factor that involves the volume and/or $\pi$?