ABINIT Discussion Forums

Dude, use kptopt 0, not kptopt 1. Then you can use nkpt 1 and it should run fine. Read the documentation, homie. In fact, there's actually a tutorial (for running parallel jobs) that treats a gold cluster like you are doing. It might be worth taking a look at. You should find it in your tests/paral/...

Hello, I'm attempting to calculate the total energy of a single aluminum atom using the parallel version of abinit (abinip). I've done the calculation with the serial version of abinit thus far, and determined that running the calculation with a cell size of 80x80x80 and an energy cutoff (ecut) of 4...