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 $\pi$?
transforming displacements (phonons) into XCrySDen axsf file [SOLVED]
Moderators: mverstra, joaocarloscabreu
Re: transforming displacements (phonons) into XCrySDen axsf [SOLVED]
Dear bmatt,
The phonon vectors printed in anaddb are the eigendisplacements (and not the eigeinvectors) and they are normalised with the mass matrix as follows: <e|M|e>=1 where |e> are the eigendisplacements and M_ij=sqrt(M_i*M_j) with M_i the mass of the atom i.
Hope this can help.
Best,
Eric
The phonon vectors printed in anaddb are the eigendisplacements (and not the eigeinvectors) and they are normalised with the mass matrix as follows: <e|M|e>=1 where |e> are the eigendisplacements and M_ij=sqrt(M_i*M_j) with M_i the mass of the atom i.
Hope this can help.
Best,
Eric