dft scf convergence problem

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  • Niri Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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2:36:30 PM PDT - Mon, Jun 27th 2011
Hi Jaap,

We are aware of the convergence issues with the standard diis. I will be releasing a quadratic convergence algorithm as soon as I tie up some loose ends. In the meantime the following modified input should help convergence.

Here's the modified input. This will do a HF calculation and then use these vectors as input for the PBE0

basis
* library 3-21g
end

scf
 maxiter 100

 direct

 vectors output hf.movecs
end
task scf energy

dft
  iterations 2000

  xc pbe0

  direct

  grid fine

  vectors input hf.movecs output pbe0.movecs
end

driver 
 xyz geo
end

task dft optimize


Let me know if there are further issues.

Best wishes,
-Niri


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