[CP2K-user] SCF does not converge for a single atom of cerium
Jonathan Campeggio
jonathan... at gmail.com
Mon Mar 22 14:08:15 UTC 2021
Dear cp2k developers,
I am trying to test the calculation using a single atom of cerium. The
coordinates should be ok, I am using a single atom at the origin of a box
of 5 A of side length. Also both basis set and pseudopotential should be
ok, I have found them in the data directory. I do not understand why the
SCF does not converge. Surely, there is an error of mine but I cannot see
it. I have put the muliplicity to 3, because in its electronic
configuration Ce has 2 unpaired. electrons. This is my input.
&GLOBAL
PROJECT Ce
RUN_TYPE ENERGY
PRINT_LEVEL LOW
&END GLOBAL
&FORCE_EVAL
METHOD QS
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT_UCL
POTENTIAL_FILE_NAME GTH_POTENTIALS
CHARGE 0
MULTIPLICITY 3
&MGRID
CUTOFF 550
REL_CUTOFF 80
&END MGRID
&QS
EPS_DEFAULT 1.0E-12
EXTRAPOLATION PS
EXTRAPOLATION_ORDER 3
&END QS
&SCF
SCF_GUESS RESTART
EPS_SCF 1.0E-7
MAX_SCF 500
&MIXING T
METHOD BROYDEN_MIXING
ALPHA 0.4
NBROYDEN 8
&END MIXING
&DIAGONALIZATION
ALGORITHM STANDARD
&END DIAGONALIZATION
&END SCF
&XC
DENSITY_CUTOFF 1.0000000000000000E-10
GRADIENT_CUTOFF 1.0000000000000000E-10
TAU_CUTOFF 1.0000000000000000E-10
&XC_FUNCTIONAL NO_SHORTCUT
&PBE
PARAMETRIZATION ORIG
&END PBE
&END XC_FUNCTIONAL
&END XC
&POISSON
PERIODIC NONE
POISSON_SOLVER MT
&END POISSON
&END DFT
&SUBSYS
&CELL
ABC 5. 5. 5.
PERIODIC NONE
&END CELL
&COORD
Ce 0.00 0.00 0.00
&END COORD
&KIND Ce
ELEMENT Ce
BASIS_SET DZVP-MOLOPT-SR-GTH-q30
POTENTIAL GTH-PBE-q30
&END KIND
&END SUBSYS
&END FORCE_EVAL
Have a nice day,
Jonathan
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