The ABINIT Users Mailing List ( CLOSED )

[z.wu@gl.ciw.edu]

Dear ABINIT developer and users,

I wonder if abinit really can do band parallelization. I used version 4.6.5, 
and calculated a one-k point system having 52 bands. I set

wfoptalg 1 
nbdblock 2

I tried 1-cpu sequential and 2-cpu parallel computation, but the energy never 
converged. I check the manu and discussions in this forum, and I found the 
meaning of nbdblock is quite confusing when wdoptalg is set to 1. The ABINIT 
manu says nbdblock is the number of states in a block; while the developers 
said the nbdblock is the number of blocks. Anyway, I tried the following also

wfoptalg 1 
nbdblock 26

It doesn't work either, i.e., neither 1-cpu sequential nor 2-cpu parallel 
computations can converge. Please tell me if anyone really has a sucessful 
band parallization.

Bunches of thanks,

Zhigang Wu