ABINIT Discussion Forums

Dear developers,

In a phonon band structure calculation, if ABINIT is stopped before a DDB files is produced, there is no easy way (I think) to reuse the useful written results but restarting the DATASET from ground. I encounter this issue several times and it is really disappointing.

According to literature [eqn. 10 and 86, Rev. Mod. Phys. 73, 515 (2001)], this calculation only needs two crucial files: the electron density and its derivative to nucleus displacements, the later of which are written after each perturbation. So I want to know if you can implement a code to reuse the existing _DENx files in the phonon calculation. Maybe by enhancing the ability of ird1den?

Sincerely,
Guangfu Luo

Hello Guangfu,

we are also trying this, and in short it does not work yet.

1) for self-consistent phonon calculation continuation, the density is not used at all, the initial wf are random

2) you could try to get better wf from a non-scf calculation (still using the 1DEN). This should work, but there are some problems with certain terms of the energy not being calculated correctly in the iscf < 0 case. It appears to us that even the potential is not quite right (in principle all you need is the 1DEN) either.

If you manage something I would be very interested.

Matthieu