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.?
converging large systems
Forum rules
You must be a registered user to post in this forum. Registered users may also post new topics if they consider that their subject does not correspond to any topic already present on the forum.
You must be a registered user to post in this forum. Registered users may also post new topics if they consider that their subject does not correspond to any topic already present on the forum.
-
fgygi
- Site Admin
- Posts: 167
- Joined: Tue Jun 17, 2008 7:03 pm
Re: converging large systems
Sure, can you post your Qbox input script (without atomic positions)?
-
naromero
- Posts: 32
- Joined: Sun Jun 22, 2008 2:56 pm
Re: converging large systems
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
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