[CP2K-user] [CP2K:21100] Re: Electronic Convergence Issue in Geometry Optimization of Molecule Adsorption

Rishikanta Mayengbam rishikantamayengbam at gmail.com
Sat Feb 1 04:25:18 UTC 2025
Next message (by thread): [CP2K-user] [CP2K:21112] Re: Electronic Convergence Issue in Geometry Optimization of Molecule Adsorption
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Thanks for the response. 

It was not able to converge even within 4000 steps. So, I tried many 
things, loosening the convergence criteria, changing cut-off and relative 
cut offs, etc. I haven't tried with the smearing, but have tried reducing 
the mixing alpha parameter. 
Finally, I used CG Minimiser as follows and it's converging. Is this 
approach correct?

&GLOBAL
   PRINT_LEVEL  MEDIUM
   PROJECT_NAME CsPb_Br3_TmPyPB_OPT
   RUN_TYPE  GEO_OPT
   EXTENDED_FFT_LENGTHS T
&END GLOBAL

&FORCE_EVAL
  METHOD  QS
  &DFT
    UKS .FALSE. 
    BASIS_SET_FILE_NAME BASIS_MOLOPT
    POTENTIAL_FILE_NAME POTENTIAL 
    &MGRID
      NGRIDS 4
      CUTOFF 500
      REL_CUTOFF 50
    &END MGRID
    &QS
      METHOD GPW
      EPS_DEFAULT 1.000E-12
    &END QS
    &POISSON
      PERIODIC XZ
      PSOLVER MT
    &END POISSON
    &SCF
      EPS_SCF 1.0E-6
      SCF_GUESS RESTART
      MAX_SCF 5000
        &OT
        MINIMIZER CG
        PRECONDITIONER FULL_SINGLE_INVERSE
        &END OT
      &OUTER_SCF          
        MAX_SCF 500
        EPS_SCF 1.0E-5
      &END OUTER_SCF
    &END SCF
    &XC
      &XC_FUNCTIONAL
         &PBE
         &END PBE
      &END XC_FUNCTIONAL
      &VDW_POTENTIAL
         POTENTIAL_TYPE PAIR_POTENTIAL 
         &PAIR_POTENTIAL
            PARAMETER_FILE_NAME dftd3.dat
            TYPE DFTD3
            REFERENCE_FUNCTIONAL PBE
            R_CUTOFF [angstrom] 16
         &END
      &END VDW_POTENTIAL
    &END XC
    &PRINT
      &MULLIKEN OFF
      &END
      &HIRSHFELD OFF
      &END
    &END PRINT
  &END DFT
  &SUBSYS
    &CELL
      A   24.8975601196000014    0.0000000000000000    0.0000000000000000
      B   0.0000000000000000    55.6124382018999981    0.0000000000000000
      C   0.0000000000000000     0.0000000000000000   24.9615383147999985
      PERIODIC  XZ
    &END CELL
    &TOPOLOGY
      COORD_FILE_NAME CsBr-TmPyPB.xyz
      COORD_FILE_FORMAT XYZ
    &END
    &KIND  Cs
      BASIS_SET DZVP-MOLOPT-SR-GTH 
      POTENTIAL GTH-PBE-q9 
    &END KIND
    &KIND Pb
      BASIS_SET DZVP-MOLOPT-SR-GTH 
      POTENTIAL GTH-PBE-q4
    &END KIND
    &KIND Br 
      BASIS_SET  DZVP-MOLOPT-SR-GTH 
      POTENTIAL  GTH-PBE-q7
    &END KIND
    &KIND C
      BASIS_SET DZVP-MOLOPT-GTH
      POTENTIAL GTH-PBE-q4
    &END KIND
    &KIND N
     BASIS_SET DZVP-MOLOPT-GTH
     POTENTIAL GTH-PBE-q5
    &END KIND
    &KIND H
     BASIS_SET DZVP-MOLOPT-GTH
     POTENTIAL GTH-PBE-q1
    &END KIND
  &END SUBSYS
&END FORCE_EVAL

&MOTION
 &GEO_OPT
   OPTIMIZER LBFGS
   MAX_ITER 1000
   MAX_DR [bohr] 0.002
   MAX_FORCE [hartree*bohr^-1] 3.000E-4
   RMS_DR [bohr] 0.002
   RMS_FORCE [hartree*bohr^-1] 3.000E-4
 &END GEO_OPT

 &CONSTRAINT
   &FIXED_ATOMS
     LIST 1 2 3 4 5 6 ...........
   &END FIXED_ATOMS
 &END CONSTRAINT

 &PRINT
   &TRAJECTORY
     &EACH
       GEO_OPT 5
     &END EACH
     FORMAT XYZ
   &END TRAJECTORY
   &VELOCITIES OFF  
   &END VELOCITIES
   &FORCES ON       
   &END FORCES
   &RESTART
     BACKUP_COPIES 1
     &EACH
       GEO_OPT 10
     &END EACH
   &END RESTART
 &END PRINT
&END MOTION

On Friday, January 31, 2025 at 8:31:44 PM UTC+8 Marcella Iannuzzi wrote:

> Hi ...
>
> How bad is the convergence? You might need smearing of the occupation 
> number and a smaller alpha parameter in the density mixing. 
> Regards
> marcella 
>
> On Thursday, January 30, 2025 at 5:24:09 PM UTC+1 rishikant... at gmail.com 
> wrote:
>
>> *Dear CP2K Users,*
>>
>> I am running a *geometry optimization for a molecule adsorption system 
>> with vacuum along the y-axis*, but I am struggling to achieve *electronic 
>> SCF convergence even after 1000 iterations*. I would appreciate any 
>> suggestions on improving the convergence.
>>
>> Below is my input script:
>> &GLOBAL
>>    PRINT_LEVEL  MEDIUM
>>    PROJECT_NAME mol_absorp_OPT
>>    RUN_TYPE  GEO_OPT
>>    EXTENDED_FFT_LENGTHS T
>> &END GLOBAL
>>
>> &FORCE_EVAL
>>   METHOD  QS
>>   &DFT
>>     UKS .FALSE. 
>>     BASIS_SET_FILE_NAME BASIS_MOLOPT
>>     POTENTIAL_FILE_NAME POTENTIAL 
>>     &MGRID
>>       NGRIDS 4
>>       CUTOFF 600
>>       REL_CUTOFF 60
>>     &END MGRID
>>     &QS
>>       METHOD GPW
>>       EPS_DEFAULT 1.000E-12
>>     &END QS
>>     &POISSON
>>       PERIODIC XZ
>>       PSOLVER MT
>>     &END POISSON
>>     &SCF
>>       &DIAGONALIZATION ON
>>       &END DIAGONALIZATION
>>       &MIXING
>>         ALPHA 0.5
>>         METHOD PULAY_MIXING
>>         NBROYDEN 8
>>       &END MIXING
>>       EPS_SCF 1.0E-5
>>       SCF_GUESS ATOMIC
>>       MAX_SCF  5000
>>       ADDED_MOS 100
>>     &END SCF
>>     &XC
>>       &XC_FUNCTIONAL
>>          &PBE
>>          &END PBE
>>       &END XC_FUNCTIONAL
>>       &VDW_POTENTIAL
>>          POTENTIAL_TYPE PAIR_POTENTIAL 
>>          &PAIR_POTENTIAL
>>             PARAMETER_FILE_NAME dftd3.dat
>>             TYPE DFTD3
>>             REFERENCE_FUNCTIONAL PBE
>>             R_CUTOFF [angstrom] 16
>>          &END
>>       &END VDW_POTENTIAL
>>     &END XC
>>     &PRINT
>>       &MULLIKEN OFF
>>       &END
>>       &HIRSHFELD OFF
>>       &END
>>     &END PRINT
>>   &END DFT
>>   &SUBSYS
>>     &CELL
>>       A   24.8975601196000014    0.0000000000000000    0.0000000000000000
>>       B   0.0000000000000000    55.6124382018999981    0.0000000000000000
>>       C   0.0000000000000000     0.0000000000000000   24.9615383147999985
>>       PERIODIC  XZ
>>     &END CELL
>>     &TOPOLOGY
>>       COORD_FILE_NAME ABC.xyz
>>       COORD_FILE_FORMAT XYZ
>>     &END
>>     &KIND  Cs
>>       BASIS_SET DZVP-MOLOPT-SR-GTH 
>>       POTENTIAL GTH-PBE-q9 
>>     &END KIND
>>     &KIND Pb
>>       BASIS_SET DZVP-MOLOPT-SR-GTH 
>>       POTENTIAL GTH-PBE-q4
>>     &END KIND
>>     &KIND Br 
>>       BASIS_SET  DZVP-MOLOPT-SR-GTH 
>>       POTENTIAL  GTH-PBE-q7
>>     &END KIND
>>     &KIND C
>>       BASIS_SET DZVP-MOLOPT-GTH
>>       POTENTIAL GTH-PBE-q4
>>     &END KIND
>>     &KIND N
>>      BASIS_SET DZVP-MOLOPT-GTH
>>      POTENTIAL GTH-PBE-q5
>>     &END KIND
>>     &KIND H
>>      BASIS_SET DZVP-MOLOPT-GTH
>>      POTENTIAL GTH-PBE-q1
>>     &END KIND
>>   &END SUBSYS
>> &END FORCE_EVAL
>>
>> &MOTION
>>  &GEO_OPT
>>    OPTIMIZER BFGS
>>    MAX_ITER 500
>>    MAX_DR [bohr] 0.01
>>    MAX_FORCE [hartree*bohr^-1] 0.01
>>    RMS_DR [bohr] 0.01
>>    RMS_FORCE [hartree*bohr^-1] 0.01
>>  &END GEO_OPT
>>
>>  &CONSTRAINT
>>    &FIXED_ATOMS
>>      LIST 1 2 3 4 5 6 10 11 12 13 14 15 .........................
>>    &END FIXED_ATOMS
>>  &END CONSTRAINT
>>
>>  &PRINT
>>    &TRAJECTORY
>>      &EACH
>>        GEO_OPT 5
>>      &END EACH
>>      FORMAT XYZ
>>    &END TRAJECTORY
>>    &VELOCITIES OFF  
>>    &END VELOCITIES
>>    &FORCES ON      
>>    &END FORCES
>>    &RESTART
>>      BACKUP_COPIES 1
>>      &EACH
>>        GEO_OPT 10
>>      &END EACH
>>    &END RESTART
>>  &END PRINT
>> &END MOTION
>
>

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