ABINIT Discussion Forums

There is an outer loop check in cut3d, at the end of the analysis of a wf, which allows you to stay in the program with the wf loaded. If you do not change kpt spin etc... it tries to be clever and reuse what it can (all bands are stored in memory), but it often has to re-read the file to get to th...

Dear All, I used to analyse large *_WFK files (up to ~100 GB). It is often necessary for me to go through a large set of k-points and large set of bands. The "cut3d" script, however, enables to make an analysis for a single k-point and band at a time. Even if scripted, loading huge WFK fil...

Hello everyone!

Is it possible with Abinit (for a non-collinear calculation) to calculate / print the expectation values of the spin operator on the wavefunctions?
Any experience with that?

Best regards,
Michal H.

Hello everyone,

I've been having some difficulties with vector magnetization in Abinit. I need to obtain the spin vector components dependent on (E, k), so I could plot the spin vectors in k-space (kx, ky, kz). Any idea on how to extract that information from Abinit output?

Best regards,
Michal H.

First, I would always use ionmov 2 even for simple systems. I've never had a problem with this choice. Second, my understanding is that germanium is an (in)famous case where Kohn-Sham DFT fails, especially for LDA--that is, it predicts Ge to be a metal, rather than a semiconductor. What kind of pse...

Hello everybody, I'd have a question regarding structure optimization performed by the following parameters: optcell 1 ionmov 3 ntime 10 dilatmx 1.05 ecutsm 0.5 Germanium structure optimization done using LDA/GGA gives the results 5.46 / 5.6 [Angstrom] which doesn't seem right according to known val...