ABINIT Discussion Forums

I am trying to run a calculation of optical properties in parallel. I have specified the following keywords for parallel calculations: paral_kgb 1 npband 3 bandpp 1 npkpt 1 wfoptalg 4 istwfk 1*1 When I now run the input file with these keywords in parallel Abinit 6.0.4 I get the following output: P-...

With Abinit 6 the name of the executable has changed. It is now " abinit" instead of "abinis".

Jörg

I have tried your suggestion, but it has made things much worse. I have attached a pdf file containing the phonon band structure I am trying to reproduce and the results of some of the attempts I have made. The closest I can come to the published results is when I run with a 12x12x12 grid of q vecto...

I have been trying to calculate phonon band structures for Si and Ge using the Troullier-Martins pseudo potentials. The results I get agree largely with what is published in the literature (for example, Wei and Chou, PRB 50, 1994, 2221), but there are some small differences. First, the lowest bands ...