Author Topic: how to increase the number of optimization steps  (Read 4389 times)

golden

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how to increase the number of optimization steps
« on: January 11, 2012, 08:41:00 pm »
Hi,
  I tried to optimize a structure, as my first calculation with Turbomole , I used the define program to set up the calculation. Then ran the calculation using ;
jobex -ri   to run the RI-DFT optimization.

after 20 iterations the calculation stopped with out converging the structure, and the not.converged is as;
$convcrit
  energy               6.0000000
  cartesian gradient   3.0000000
  cycles               20
  previous value       -10575.9440230200
$convinfo
 energy change  : actual value =   0.1620E-05 threshold =   0.1000E-05
 geom. gradient : actual value =   0.6015E-04 threshold =   0.1000E-02
$convergence not reached
$end


It seems, the calculation has stoped due to exceeding the number of cycles, "20" , Is there a way to increase the number of optimization cycles through define, or atleast a way to add it to the control file?

When i grep cycle gradent
  cycle =      1    SCF energy =   -10575.9240638500   |dE/dxyz| =  0.076012
  cycle =      2    SCF energy =   -10575.9311414000   |dE/dxyz| =  0.052132
  cycle =      3    SCF energy =   -10575.9361785100   |dE/dxyz| =  0.038508
  cycle =      4    SCF energy =   -10575.9409603600   |dE/dxyz| =  0.035835
  cycle =      5    SCF energy =   -10575.9423307000   |dE/dxyz| =  0.026550
  cycle =      6    SCF energy =   -10575.9434444000   |dE/dxyz| =  0.010870
  cycle =      7    SCF energy =   -10575.9437423000   |dE/dxyz| =  0.008424
  cycle =      8    SCF energy =   -10575.9439430100   |dE/dxyz| =  0.004320
  cycle =      9    SCF energy =   -10575.9440122200   |dE/dxyz| =  0.002725
  cycle =     10    SCF energy =   -10575.9440270200   |dE/dxyz| =  0.001814
  cycle =     11    SCF energy =   -10575.9440256000   |dE/dxyz| =  0.001660
  cycle =     12    SCF energy =   -10575.9440226600   |dE/dxyz| =  0.001559
  cycle =     13    SCF energy =   -10575.9440288300   |dE/dxyz| =  0.001317
  cycle =     14    SCF energy =   -10575.9440373700   |dE/dxyz| =  0.001207
  cycle =     15    SCF energy =   -10575.9440397400   |dE/dxyz| =  0.001027
  cycle =     16    SCF energy =   -10575.9440375800   |dE/dxyz| =  0.000725
  cycle =     17    SCF energy =   -10575.9440317800   |dE/dxyz| =  0.000512
  cycle =     18    SCF energy =   -10575.9440258600   |dE/dxyz| =  0.000388
  cycle =     19    SCF energy =   -10575.9440246400   |dE/dxyz| =  0.000337
  cycle =     20    SCF energy =   -10575.9440230200   |dE/dxyz| =  0.000250

Thank you very much for looking into my problem.


golden

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Re: how to increase the number of optimization steps
« Reply #1 on: January 11, 2012, 10:07:33 pm »
I think I found how to increase the no of cycles;

jobex -ri -c 100