Hi everyone,
The linear response analysis with Abinit is correctly predicting the imaginary (negative) frequencies for my structure. When I run the anaddb module for those results I get some numbers for the thermodynamic properties, but, what is the anaddb code doing with those negative frequencies?
Thanks
Imaginary frequencies and anaddb [SOLVED]
Moderators: mverstra, joaocarloscabreu
Re: Imaginary frequencies and anaddb [SOLVED]
In 77_ddb/harmonic_thermo.F90:
Code: Select all
! Sum over the phonon modes
do iii=1,3*natom
! Slightly negative frequencies are put to zero
! Imaginary frequencies are also put to zero
if(phfrq(iii)<0._dp) phfrq(iii)=0._dp