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
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fgygi
- Site Admin
- Posts: 151
- Joined: Tue Jun 17, 2008 7:03 pm
Re: converging large systems
Sure, can you post your Qbox input script (without atomic positions)?
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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