[CP2K-user] [CP2K:12372] SCF Convergence Failure
Thomas Kühne
tku... at gmail.com
Wed Oct 16 19:02:03 UTC 2019
Dear Pavlo,
try to reduce MIXING at DFT/SCF and potentially also the mixing scheme.
BTW, EPS_SCF 1.0E-8, which corresponds to the maximum norm within
\Delta P when using diagonalization, is very tight.
Best,
Thomas
> Am 16.10.2019 um 20:22 schrieb Pavlo Kostetskyy <koste... at gmail.com>:
>
> Dear Colleagues,
>
> I am looking to converge a geometry optimization for Ni-exchanged zeolite system. The unit cell has been optimized without issues. Below is the input and relevant output. All following SCF steps only oscillate between positive and negative energies
>
> Thank you in advance for any input!
> -Pavlo
>
> &GLOBAL
> PROJECT AFI
> RUN_TYPE GEO_OPT
> PRINT_LEVEL MEDIUM
> &END GLOBAL
> &FORCE_EVAL
> METHOD QS
> &DFT
> BASIS_SET_FILE_NAME GTH_BASIS_SETS
> POTENTIAL_FILE_NAME POTENTIAL
> CHARGE 0
> MULTIPLICITY 1
> &MGRID
> CUTOFF 500
> REL_CUTOFF 60
> NGRIDS 4
> &END MGRID
> &QS
> EPS_DEFAULT 1.0E-14
> MAP_CONSISTENT
> &END QS
> &SCF
> SCF_GUESS ATOMIC
> EPS_SCF 1.0E-8
> MAX_SCF 500
> ADDED_MOS 200
> CHOLESKY INVERSE
> &SMEAR ON
> METHOD FERMI_DIRAC
> ELECTRONIC_TEMPERATURE [K] 300
> &END SMEAR
> &DIAGONALIZATION
> ALGORITHM STANDARD
> &END DIAGONALIZATION
> &END SCF
> &XC
> &XC_FUNCTIONAL PBE
> &PBE
> PARAMETRIZATION ORIG
> &END PBE
> &END XC_FUNCTIONAL
> &VDW_POTENTIAL
> DISPERSION_FUNCTIONAL PAIR_POTENTIAL
> &PAIR_POTENTIAL
> TYPE DFTD3
> REFERENCE_FUNCTIONAL PBE
> CALCULATE_C9_TERM .TRUE.
> PARAMETER_FILE_NAME dftd3.dat
> R_CUTOFF 15.0
> VERBOSE_OUTPUT .TRUE.
> &END PAIR_POTENTIAL
> &END vdw_POTENTIAL
> &END XC
> &POISSON
> POISSON_SOLVER PERIODIC
> &END POISSON
> &END DFT
> &SUBSYS
> &CELL
> A 14.05700000 0.00000000 0.00000000
> B -7.02874500 12.17414345 0.00000000
> C 0.00000000 0.00000000 17.46000000
> PERIODIC XYZ
> &END CELL
> &TOPOLOGY
> COORD_FILE_NAME afi_supercell_2Al_anti_higherer.xyz
> COORDINATE XYZ
> &END TOPOLOGY
> &KIND Al
> ELEMENT Al
> BASIS_SET TZVP-GTH
> POTENTIAL GTH-PBE-q3
> &END KIND
> &KIND Si
> ELEMENT Si
> BASIS_SET TZVP-GTH
> POTENTIAL GTH-PBE-q4
> &END KIND
> &KIND O
> ELEMENT O
> BASIS_SET TZVP-GTH
> POTENTIAL GTH-PBE-q6
> &END KIND
> &KIND Ni
> ELEMENT Ni
> BASIS_SET DZVP-MOLOPT-SR-GTH-q18
> POTENTIAL GTH-PBE-q18
> &END KIND
> &END SUBSYS
> &END FORCE_EVAL
> &MOTION
> &GEO_OPT
> MAX_FORCE 0.0004
> MAX_ITER 2000
> OPTIMIZER BFGS
> TYPE MINIMIZATION
> &END GEO_OPT
> &END MOTION
>
> ***********************************************************
>
> SCF WAVEFUNCTION OPTIMIZATION
>
> Step Update method Time Convergence Total energy Change
> ------------------------------------------------------------------------------
>
> Trace(PS): 784.0000000000
> Electronic density on regular grids: -783.9999999995 0.0000000005
> Core density on regular grids: 784.0000000000 -0.0000000000
> Total charge density on r-space grids: 0.0000000005
> Total charge density g-space grids: 0.0000000005
>
> 1 P_Mix/Diag. 0.40E+00 2.1 8.22481733 -1901.7313217467 -1.90E+03
>
> Trace(PS): 784.0000000000
> Electronic density on regular grids: -783.9999999995 0.0000000005
> Core density on regular grids: 784.0000000000 -0.0000000000
> Total charge density on r-space grids: 0.0000000005
> Total charge density g-space grids: 0.0000000005
>
> 2 P_Mix/Diag. 0.40E+00 3.0 7.21038392 -1900.7645680671 9.67E-01
>
> Trace(PS): 784.0000000000
> Electronic density on regular grids: -783.9999999995 0.0000000005
> Core density on regular grids: 784.0000000000 -0.0000000000
> Total charge density on r-space grids: 0.0000000005
> Total charge density g-space grids: 0.0000000005
>
> 3 P_Mix/Diag. 0.40E+00 2.9 5.21542654 -1899.9828419152 7.82E-01
>
> Trace(PS): 784.0000000000
> Electronic density on regular grids: -783.9999999995 0.0000000005
> Core density on regular grids: 784.0000000000 -0.0000000000
> Total charge density on r-space grids: 0.0000000005
> Total charge density g-space grids: 0.0000000005
>
> 4 P_Mix/Diag. 0.40E+00 2.9 402.76710057 -1895.0291997541 4.95E+00
>
> Trace(PS): 783.9999999999
> Electronic density on regular grids: -783.9999999995 0.0000000005
> Core density on regular grids: 784.0000000000 -0.0000000000
> Total charge density on r-space grids: 0.0000000005
> Total charge density g-space grids: 0.0000000005
>
> 5 P_Mix/Diag. 0.40E+00 3.0 1907.73544022 -1877.8977759403 1.71E+01
>
> Trace(PS): 783.9999999999
> Electronic density on regular grids: -783.9999999995 0.0000000005
> Core density on regular grids: 784.0000000000 -0.0000000000
> Total charge density on r-space grids: 0.0000000005
> Total charge density g-space grids: 0.0000000005
>
> 6 P_Mix/Diag. 0.40E+00 3.7 2931.12581846 -1401.4996955435 4.76E+02
>
> Trace(PS): 784.0000000000
> Electronic density on regular grids: -783.9999999994 0.0000000006
> Core density on regular grids: 784.0000000000 -0.0000000000
> Total charge density on r-space grids: 0.0000000006
> Total charge density g-space grids: 0.0000000006
>
>
>
>
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==============================
Thomas D. Kühne
Dynamics of Condensed Matter
Chair of Theoretical Chemistry
University of Paderborn
Warburger Str. 100
D-33098 Paderborn
Germany
tdku... at mail.upb.de
+49/(0)5251/60-5726
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