SCF convergence taking too long time and step

[Shweta Choudhary]

Hi all,

I am running GEO_OPT calc for 3 atom unit cell and SCF is not converging even after 1000 steps. Please suggest changes in the input file. 

-----------------------------

&GLOBAL
  PROJECT XYZ
  RUN_TYPE GEO_OPT
  PRINT_LEVEL LOW
&END GLOBAL
!
&MOTION
  &GEO_OPT
    TYPE MINIMIZATION
    MAX_FORCE 0.0004
    MAX_ITER 200
    OPTIMIZER CG
  &END GEO_OPT
&END MOTION
!
&FORCE_EVAL
  METHOD QS
  &DFT
    BASIS_SET_FILE_NAME  BASIS
    POTENTIAL_FILE_NAME  POTENTIAL
!
    &QS
      EPS_DEFAULT 1.0E-10
    &END QS
!
    &KPOINTS
      SCHEME MONKHORST-PACK 20 20 1
    &END KPOINTS
!
    &MGRID
      CUTOFF 500
      REL_CUTOFF 50
      NGRIDS 4
    &END MGRID
!    
    &SCF                    
      SCF_GUESS ATOMIC
      EPS_SCF 1.0E-6
      MAX_SCF 500
    &END SCF
!
    &XC                        
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
!
  &SUBSYS
    &CELL
      A  3.2500000000         0.0000000000         0.0000000000
      B -1.6250000000         2.8145825623         0.0000000000
      C 0.0000000000         0.0000000000         6.1399998665
    &END CELL
!
    &COORD
      S  3.176289905         0.061583069         1.522105932
      S  1.551257458         0.999795990         4.617893843
      Mo -0.073726222         1.937980810         3.069999933
    &END COORD
!    
    &KIND Mo
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q14
    &END KIND
    &KIND S
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q6
    &END KIND
  &END SUBSYS
&END FORCE_EVAL

-------------------------------------------------

Many thanks!

[Marcella Iannuzzi]

Hi ....

I would say that the CELL dimension in z is too small. 

Regards

Marcella

[Shweta Choudhary]

Thanks for your reply, Marcella. I tried with 20A vacuum also but still SCF not converging in even 500 steps. Can you please suggest something?

Many thanks!

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