[CP2K-user] Optimisation of Si(100) slab does not converge

DMITRII Drugov dresear... at gmail.com
Mon Nov 30 01:24:02 UTC 2020


Good day dear CP2K users, could you please have a look at my .in file to 
see did I specify ABC cell parameters and ALPHA_BETA_GAMMA for Si(100) with 
16.29210*16.29210*5.76 A^3. I am using TZVP-MOLOPT-GTH and I allowed two 
top layer to relax while other bulk part is frozen. In total it only 42 
atoms our of 85 is under relaxation. My system didn't reach any convergence 
yet, despite I run it for 30 hour on supercomputer with 120 GB memory and 
36 CPU. However, I used same .in file for gold and Na slabs and with around 
70-60 atoms with DZVP, and it converged within 1-2 hours. Do you think it's 
normal for TZVP, should I wait longer? Or smth wrong with my .in setting?

Regards,
Dmitrii

 --------  Informations at step =     3 ------------
  Optimization Method        =                LBFGS
  Total Energy               =         2.9038335460
  Real energy change         =       -14.0555995686
  Decrease in energy         =                  YES
  Used time                  =            15200.012

  Convergence check :
  Max. step size             =         0.3482436711
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0816981844
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         1.6813091629
  Conv. limit for gradients  =         0.0004500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.4396446909
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO

my setting are:
&GLOBAL
  PROJECT Si100_optimisation 
  RUN_TYPE GEO_OPT
  PRINT_LEVEL MEDIUM
&END GLOBAL
&FORCE_EVAL
  METHOD QS
  &DFT
    BASIS_SET_FILE_NAME BASIS_MOLOPT
    POTENTIAL_FILE_NAME GTH_POTENTIALS
    CHARGE 0
    MULTIPLICITY 1
    &MGRID
      CUTOFF 800
      NGRIDS 5
      REL_CUTOFF 70
    &END MGRID
    &QS
      EPS_DEFAULT 1.0E-12
      WF_INTERPOLATION ASPC
    &END QS
   &SCF
      SCF_GUESS ATOMIC
      EPS_SCF 1.0E-7
      MAX_SCF 1000
      CHOLESKY INVERSE
      ADDED_MOS 20
      &SMEAR ON
        METHOD FERMI_DIRAC
        ELECTRONIC_TEMPERATURE [K] 300
      &END SMEAR
      &DIAGONALIZATION
        ALGORITHM STANDARD
      &END DIAGONALIZATION
      &MIXING
        METHOD BROYDEN_MIXING
        ALPHA 0.4         
        NBROYDEN 8
      &END MIXING
    &END SCF
    &XC
      &XC_FUNCTIONAL
&PBE
&END PBE
      &END XC_FUNCTIONAL
      &vdW_POTENTIAL
    DISPERSION_FUNCTIONAL PAIR_POTENTIAL
    &PAIR_POTENTIAL
        PARAMETER_FILE_NAME dftd3.dat
        TYPE DFTD3
        REFERENCE_FUNCTIONAL PBE
        R_CUTOFF 15.0
    &END PAIR_POTENTIAL
     &END vdW_POTENTIAL
    &END XC
    &POISSON
      PERIODIC xy
      POISSON_SOLVER ANALYTIC
    &END POISSON
  &END DFT
  &SUBSYS
    &CELL
      ABC 16.404 16.404 50.0
      ALPHA_BETA_GAMMA 90.0 90.0 120.0
      PERIODIC xy
    &END CELL
    &COORD
      Si        17.64977      -17.64977       -4.07302
      Si        17.64977      -12.21907       -4.07302
      Si        17.64977       -6.78837       -4.07302
      Si        17.64977       -1.35767       -4.07302
      Si        12.21907      -17.64977       -4.07302
      Si        16.29210      -16.29210       -5.43070
      Si        13.57675      -13.57675       -5.43070
      Si        14.93442      -14.93442       -4.07302
      Si        12.21907      -12.21907       -4.07302
      Si        16.29210      -10.86140       -5.43070
      Si        13.57675       -8.14605       -5.43070
      Si        14.93442       -9.50372       -4.07302
      Si        12.21907       -6.78837       -4.07302
      Si        16.29210       -5.43070       -5.43070
      Si        13.57675       -2.71535       -5.43070
      Si        14.93442       -4.07302       -4.07302
      Si        12.21907       -1.35767       -4.07302
      Si         6.78837      -17.64977       -4.07302
      Si        10.86140      -16.29210       -5.43070
      Si         8.14605      -13.57675       -5.43070
      Si         9.50372      -14.93442       -4.07302
      Si         6.78837      -12.21907       -4.07302
      Si        10.86140      -10.86140       -5.43070
      Si         8.14605       -8.14605       -5.43070
      Si         9.50372       -9.50372       -4.07302
      Si         6.78837       -6.78837       -4.07302
      Si        10.86140       -5.43070       -5.43070
      Si         8.14605       -2.71535       -5.43070
      Si         9.50372       -4.07302       -4.07302
      Si         6.78837       -1.35767       -4.07302
      Si         1.35767      -17.64977       -4.07302
      Si         5.43070      -16.29210       -5.43070
      Si         2.71535      -13.57675       -5.43070
      Si         4.07302      -14.93442       -4.07302
      Si         1.35767      -12.21907       -4.07302
      Si         5.43070      -10.86140       -5.43070
      Si         2.71535       -8.14605       -5.43070
      Si         4.07302       -9.50372       -4.07302
      Si         1.35767       -6.78837       -4.07302
      Si         5.43070       -5.43070       -5.43070
      Si         2.71535       -2.71535       -5.43070
      Si         4.07302       -4.07302       -4.07302
      Si         1.35767       -1.35767       -4.07302
      Si        17.64977      -14.93442       -1.35767
      Si        17.64977       -9.50372       -1.35767
      Si        17.64977       -4.07302       -1.35767
      Si        14.93442      -17.64977       -1.35767
      Si        13.57675      -16.29210       -2.71535
      Si        16.29210      -13.57675       -2.71535
      Si        14.93442      -12.21907       -1.35767
      Si        12.21907      -14.93442       -1.35767
      Si        13.57675      -10.86140       -2.71535
      Si        16.29210       -8.14605       -2.71535
      Si        14.93442       -6.78837       -1.35767
      Si        12.21907       -9.50372       -1.35767
      Si        13.57675       -5.43070       -2.71535
      Si        16.29210       -2.71535       -2.71535
      Si        14.93442       -1.35767       -1.35767
      Si        12.21907       -4.07302       -1.35767
      Si         9.50372      -17.64977       -1.35767
      Si         8.14605      -16.29210       -2.71535
      Si        10.86140      -13.57675       -2.71535
      Si         9.50372      -12.21907       -1.35767
      Si         6.78837      -14.93442       -1.35767
      Si         8.14605      -10.86140       -2.71535
      Si        10.86140       -8.14605       -2.71535
      Si         9.50372       -6.78837       -1.35767
      Si         6.78837       -9.50372       -1.35767
      Si         8.14605       -5.43070       -2.71535
      Si        10.86140       -2.71535       -2.71535
      Si         9.50372       -1.35767       -1.35767
      Si         6.78837       -4.07302       -1.35767
      Si         4.07302      -17.64977       -1.35767
      Si         2.71535      -16.29210       -2.71535
      Si         5.43070      -13.57675       -2.71535
      Si         4.07302      -12.21907       -1.35767
      Si         1.35767      -14.93442       -1.35767
      Si         2.71535      -10.86140       -2.71535
      Si         5.43070       -8.14605       -2.71535
      Si         4.07302       -6.78837       -1.35767
      Si         1.35767       -9.50372       -1.35767
      Si         2.71535       -5.43070       -2.71535
      Si         5.43070       -2.71535       -2.71535
      Si         4.07302       -1.35767       -1.35767
      Si         1.35767       -4.07302       -1.35767
    &END COORD
    &KIND Au
      BASIS_SET DZVP-MOLOPT-SR-GTH 
      POTENTIAL GTH-PBE-q11
    &END KIND
    &KIND F
      BASIS_SET TZVP-MOLOPT-GTH 
      POTENTIAL GTH-PBE-q7
    &END KIND
    &KIND O
      BASIS_SET TZVP-MOLOPT-GTH
      POTENTIAL GTH-PBE-q6
    &END KIND
    &KIND C
      BASIS_SET TZVP-MOLOPT-GTH
      POTENTIAL GTH-PBE-q4
    &END KIND
    &KIND Si
      BASIS_SET TZVP-MOLOPT-GTH
      POTENTIAL GTH-PBE-q4
    &END KIND
    &KIND S
      BASIS_SET TZVP-MOLOPT-GTH
      POTENTIAL GTH-PBE-q6
    &END KIND
    &KIND N
      BASIS_SET TZVP-MOLOPT-GTH
      POTENTIAL GTH-PBE-q5
    &END KIND
    &KIND Na
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q9
    &END KIND
   &END SUBSYS
&END FORCE_EVAL
&MOTION
  &CONSTRAINT
    &FIXED_ATOMS
     COMPONENTS_TO_FIX XYZ
     LIST 1..43 
    &END FIXED_ATOMS
  &END CONSTRAINT
  &GEO_OPT
  OPTIMIZER LBFGS
  MAX_ITER 300
  &END GEO_OPT
  &END MOTION
[image: Screen Shot 2020-11-30 at 12.12.28 pm.png]
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20201129/96b501f5/attachment-0001.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Screen Shot 2020-11-30 at 12.12.28 pm.png
Type: image/png
Size: 302651 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20201129/96b501f5/attachment-0001.png>


More information about the CP2K-user mailing list