nwpw optimization wrong

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  • Bylaska Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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The problem is that you're using SIC with the wrong type of optimizer. You can see the problem in your first iteration.

       ============ Grassmann lmbfgs iteration ============
    >>>  ITERATION STARTED AT Fri Nov  9 16:31:36 2012  <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
- 15 steepest descent iterations performed
10 -0.2933164569E+03 -0.28251E+01 0.25142E+02
- 10 steepest descent iterations performed
20 -0.3044814762E+03 -0.38190E+00 0.37921E+00
- 10 steepest descent iterations performed
30 -0.3069735714E+03 -0.12021E+00 0.13592E+00
- 10 steepest descent iterations performed
40 -0.3079887118E+03 -0.37873E-01 0.35121E-01
- 10 steepest descent iterations performed
50 -0.3083151316E+03 -0.94546E-02 0.14078E-01
60 -0.3083580553E+03 0.56843E-13 0.14995E-01
*** energy going up. iteration not terminated
- 10 steepest descent iterations performed
70 -0.3086062132E+03 0.00000E+00 0.53551E-02
80 -0.3086062132E+03 0.28422E-13 0.11288E-27
*** energy going up. iteration not terminated
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Fri Nov 9 16:36:53 2012 <<<



My suggestion is to first run it with pbe96 and then turn on SIC. You'll first need to localize the orbitals for an initial guess and set the minimizer to the following

set nwpw:minimizer 4


A strategy would be

nwpw
  xc pbe96
end
task pspw optimize ignore

nwpw
  xc pbe96-0.4SIC
end
set nwpw:minimizer 4
task pspw wannier
task pspw wannier
task pspw optimize ignore


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