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
Reuse DENx in an interrupted phonon dispersion calculation?
Re: Reuse DENx in an interrupted phonon dispersion calculati
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
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
Matthieu Verstraete
University of Liege, Belgium
University of Liege, Belgium