Qbox List

Hi,

I have QBox running on our SGI Altix now.

As a test case, I am running a 1728-atom block of carbon diamond. There seems to be a fair amount of "charge sloshing."

Any suggestions for accelerating the minimization to the g.s.?

Sure, can you post your Qbox input script (without atomic positions)?

It ran for about 80+ SCF and it seemed like it would probably take need at least another 20+ before it converged.
That's pretty reasonable (I think) given the large number of PWs.

Here is the relevant part of the input file.

set ecut 40
set wf_dyn PSDA
set ecutprec 10
randomize_wf
run 0 200