When I run my system (PAW, largish cell, 8 inequivalent k points) with
paral_kgb -50
in the input file, the output I get shows
invars1m : COMMENT -
For dataset= 1 a possible choice for less than 50 processors is:
nproc npkpt npspinor npband npfft bandpp weight
48 8 1 3 2 1 0.25
40 8 1 5 1 1 1.00
24 8 1 3 1 1 1.00
(and I say yay, that 24 CPU option looks like the go!)
But when I set
paral_kgb 1
npkpt 8
npband 3
npfft 1
bandpp 1
and run on 24 CPUs, I get the following response:
Subroutine Unknown:0:BUG
The number of band for the k-point, nband_k, should be
a multiple of the number nproc_band*bandpp.
However, nband_k= 172 and nproc_band*bandpp= 3
Action : contact ABINIT group.
Is this expected behaviour?
Ciao
Terry