[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
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