Minimization error with CG

Luca bellu... at unisi.it
Fri Oct 5 18:36:32 CEST 2007


CG Geometry optimization  don't stop when arrived at energy
convergence

--------  Informations at step =    42 ------------
  Optimization Method        =                   CG
  Total Energy               =        -4.0400228992
  Real energy change         =         0.0000000000
  Decrease in energy         =                   NO

  Convergence check :
  Max. step size             =         0.0000000000
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                  YES
  RMS step size              =         0.0000000000
  Conv. limit for RMS step   =         0.0100000000
  Convergence in RMS step    =                  YES
  Max. gradient              =         0.0040732619
  Conv. limit for gradients  =         0.0004500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0000810818
  Conv. limit for RMS grad.  =         0.0020000000
  Conv. in RMS gradients     =                  YES
 ---------------------------------------------------

 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):
-4.040022899150916
 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):
-4.040022899150916
 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):
-4.040022899150916
 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):
-4.040022899150916
 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):
-4.040022899150916
..................

follow input section
&FORCE_EVAL
 METHOD FIST
 &RESCALE_FORCES
       MAX_FORCE  1.0E-01
 &END RESCALE_FORCES
............................................
 &GEOOPT
    OPTIMIZER CG
    MAX_F_PER_ITER 6
    MAX_ITER  50
    RMS_DR  1.0E-3
    RMS_FORCE 2.0E-4
    WANTED_REL_F_ERROR 1.0E-4
    WANTED_PROJ_GRADIENT 1.0E-2
&END
........................................................



On Oct 5, 5:55 pm, Teodoro Laino <teodor... at gmail.com> wrote:
> Regarding the SAVE_MEM.. I will look into that problem.. but the
> priority is anyway very low...
>
> Teo
>
> On 5 Oct 2007, at 17:18, Luca wrote:
>
>
>
>
>
> > A this moment I want only real part...
> > EWALD NONE=standard real-space coulomb potential is computed together
> > with the non-bonded contributions.
> > am I right?
>
> > There are a lot of knobs to be adjusted!!!!!




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