ABINIT Discussion Forums

Posted: **Wed Dec 21, 2016 6:46 pm**

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

Posted: **Wed Dec 21, 2016 6:56 pm**

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

ABINIT Discussion Forums

Imaginary frequencies and anaddb

Imaginary frequencies and anaddb

Re: Imaginary frequencies and anaddb [SOLVED]