[CP2K-user] Issue with SMEAR

[Michele Cutini]

Hereafter the full input file:
&GLOBAL
   PRINT_LEVEL  MEDIUM
   PROJECT_NAME ferro-2SePhe
   RUN_TYPE  ENERGY
 &END GLOBAL
 &FORCE_EVAL
  METHOD Quickstep
  &DFT
   BASIS_SET_FILE_NAME ./BASIS_TOTAL
   POTENTIAL_FILE_NAME ./GTH_POTENTIALS
   &POISSON                    
    PERIODIC XY
    POISSON_SOLVER ANALYTIC
   &END POISSON
   UKS .TRUE.
   CHARGE 0
   &MGRID
     CUTOFF 400
     NGRIDS 5
   &END MGRID
    &QS
     METHOD GPW
     EXTRAPOLATION ASPC
     EXTRAPOLATION_ORDER 3
     EPS_DEFAULT 1.0E-14 
    &END QS
    &SCF
      MAX_SCF 200
      EPS_SCF 1.0E-6
      EPS_EIGVAL 1.0E-5
      ADDED_MOS 200 200
      &DIAGONALIZATION T
        ALGORITHM STANDARD
        EPS_ADAPT 0.01
      &END DIAGONALIZATION
      &MIXING T
        METHOD KERKER_MIXING
        ALPHA 0.01 
        BETA 0.5
        NBUFFER 8
      &END MIXING
      &SMEAR
        METHOD FERMI_DIRAC
        ELECTRONIC_TEMPERATURE 2300
        FIXED_MAGNETIC_MOMENT -1 
      &END SMEAR
      &OUTER_SCF
        EPS_SCF 1.0E-6
        MAX_SCF 20
      &END OUTER_SCF
    &END SCF
    &XC
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
    &END XC
     &PRINT
       &MULLIKEN  SILENT
         &EACH
           MD  1
         &END EACH
       &END MULLIKEN
       &LOWDIN  SILENT
         &EACH
           MD  1
         &END EACH
       &END LOWDIN
       &HIRSHFELD  SILENT
         &EACH
           MD  1
         &END EACH
       &END HIRSHFELD
      &END PRINT
    &END DFT
   &SUBSYS
     &CELL
       ABC 9.883937007 9.88393700 24.2106
       ALPHA_BETA_GAMMA  90. 90.  70.528796
       PERIODIC XY
      MULTIPLE_UNIT_CELL 1 1 1
     &END CELL
     &COORD
Fe        4.626403       -3.348886       13.461976
Fe        5.572628       -5.616388       13.439872
Fe        6.244745       -7.987400       13.675228
Fe        7.242535      -10.249260       13.452147
Fe        7.080245       -3.483382       13.440162
Fe        7.995668       -5.730201       13.708012
Fe        8.789522       -8.037283       13.428051
Fe        9.684971      -10.427353       13.724310
Fe        9.540090       -3.326815       13.673081
Fe       10.435203       -5.710777       13.427591
Fe       11.238753       -8.022583       13.801723
Fe       12.144882      -10.285382       13.444824
Fe       12.005340       -3.513975       13.449230
Fe       12.988178       -5.756174       13.719471
Fe       13.673168       -8.123846       13.445224
Fe       14.607956      -10.406279       13.525280
Fe        3.032956       -2.219337       11.737737
Fe        3.699123       -4.723066       11.573186
Fe        4.663018       -6.875230       11.528650
Fe        5.629965       -9.044254       11.553345
Fe        5.616049       -2.013223       11.581133
Fe        6.151275       -4.425108       11.281398
Fe        7.161676       -6.791059       11.637519
Fe        8.061378       -9.107635       11.360246
Fe        7.964844       -2.206255       11.528093
Fe        8.718141       -4.590678       11.637100
Fe        9.610697       -6.873355       11.321973
Fe       10.540918       -9.136954       11.718127
Fe       10.333226       -2.394967       11.550787
Fe       11.199801       -4.666953       11.360074
Fe       12.056742       -6.992848       11.715797
Fe       13.008969       -9.275023       11.339253
H        10.556150       -4.871974        6.257395
C         9.591442       -5.261208        5.907208
C         8.424051       -4.430660        6.019429
C         7.096140       -5.025145        6.039648
C         9.429490       -6.704076        5.770533
C         8.113729       -7.316944        5.913046
C         6.955220       -6.472598        6.022637
H         8.536663       -3.416003        6.411943
H         6.283076       -4.439294        6.487199
H         6.029404       -6.901247        6.416162
H         8.052438       -8.351025        6.274142
Se       11.070945       -7.882056        5.821031
H         6.789487       -2.223828        9.070503
C         5.890608       -2.689216        9.485535
C         4.721604       -1.850390        9.675486
C         3.414988       -2.483202        9.797153
C         5.750465       -4.124847        9.323137
C         4.445910       -4.741604        9.476956
C         3.261304       -3.925655        9.666348
H         4.755464       -0.820948        9.275703
Se        1.767361       -1.323156        9.814051
H         2.305157       -4.303586        9.263950
H         4.313302       -5.743445        9.058606
H         6.532348       -4.672742        8.791692
Fe       -0.055524       -0.004226        3.898415
Fe        0.805208       -2.311026        3.871379
Fe        1.612255       -4.640157        3.917608
Fe        2.449667       -6.965907        3.940219
Fe        2.407786       -0.045788        3.872631
Fe        3.268821       -2.356770        3.912175
Fe        4.087173       -4.687805        3.855640
Fe        4.910597       -7.018150        3.883898
Fe        4.871845       -0.035006        3.917351
Fe        5.740787       -2.352962        3.854358
Fe        6.583961       -4.708419        4.075902
Fe        7.340065       -7.067491        3.927442
Fe        7.341372       -0.047184        3.936175
Fe        8.212618       -2.348903        3.886607
Fe        9.067203       -4.618851        3.924257
Fe        9.831275       -6.994926        3.844001
Fe        1.610417       -1.182852        1.950000
Fe        2.434079       -3.512520        1.950000
Fe        3.257742       -5.842190        1.950000
Fe        4.081403       -8.171858        1.950000
Fe        4.081404       -1.182851        1.950000
Fe        4.905066       -3.512521        1.950000
Fe        5.728728       -5.842190        1.950000
Fe        6.552391       -8.171860        1.950000
Fe        6.552392       -1.182853        1.950000
Fe        7.376053       -3.512521        1.950000
Fe        8.199716       -5.842191        1.950000
Fe        9.023377       -8.171859        1.950000
Fe        9.023378       -1.182852        1.950000
Fe        9.847041       -3.512522        1.950000
Fe       10.670702       -5.842190        1.950000
Fe       11.494364       -8.171859        1.950000
     &END COORD
     &TOPOLOGY
       NUMBER_OF_ATOMS 88
      MULTIPLE_UNIT_CELL 1 1 1
     &END TOPOLOGY
    &KIND O
      BASIS_SET DZVP-GTH
      POTENTIAL GTH-PBE-q6
    &END KIND
    &KIND H
      BASIS_SET DZVP-GTH
      POTENTIAL GTH-PBE-q1
    &END KIND
    &KIND C
      BASIS_SET DZVP-GTH
      POTENTIAL GTH-PBE-q4
    &END KIND
       &KIND Fe
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q16
   &END KIND
    &KIND Se
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q6
   &END KIND
   &END SUBSYS
 &END FORCE_EVAL

On Monday, March 29, 2021 at 5:32:57 PM UTC+2 Michele Cutini wrote:

> Dear all,
>
> I am studying the chemisorption of molecules on iron. I would like the 
> total spin of the system to change, considering there are bonds 
> forming/braking during the dynamics, thus I switched on the SMEAR keyword. 
> The SCF converges but the final energy is higher than the very first step… 
> and the wave function seems close shell.. If I switch off the SMEARING, 
> keeping the MAGNETIZATION fix to a value, there are no problems.  Can 
> anyone help me? Hereafter the SCF part of the input. 
>
> Thanks
>
> Michele
>
> &SCF
>
>       MAX_SCF 200
>
>       EPS_SCF 1.0E-6
>
>       EPS_EIGVAL 1.0E-5
>
>       ADDED_MOS 200 200
>
>       &DIAGONALIZATION T
>
>         ALGORITHM STANDARD
>
>         EPS_ADAPT 0.01
>
>       &END DIAGONALIZATION
>
>       &MIXING T
>
>         METHOD KERKER_MIXING
>
>         ALPHA 0.01 
>
>         BETA 0.5
>
>         NBUFFER 8 
>
>       &END MIXING
>
>       &SMEAR
>
>         METHOD FERMI_DIRAC
>
>         ELECTRONIC_TEMPERATURE 2300 
>
>         FIXED_MAGNETIC_MOMENT -1
>
>       &END SMEAR
>
>       &OUTER_SCF
>
>         EPS_SCF 1.0E-6
>
>         MAX_SCF 20
>
>       &END OUTER_SCF
>
>     &END SCF
>
>  
>
>  
>
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