Energy of atomic oxgyen and smearing

[Natalie Austin]

Hello Matthias,

The input file is below:

&FORCE_EVAL
  METHOD QS
  &DFT
    BASIS_SET_FILE_NAME BASIS_MOLOPT
    POTENTIAL_FILE_NAME GTH_POTENTIALS
    &MGRID
      CUTOFF 400
      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-7
     MAX_SCF 500
     CHOLESKY INVERSE
     &DIAGONALIZATION
          ALGORITHM STANDARD
     &END DIAGONALIZATION
     &MIXING
          METHOD DIRECT_P_MIXING   
          ALPHA   0.1      *# I also ran a case where I increased the value 
to 0.4 as you suggested. *
          BETA    1.5
          NBROYDEN  8
     &END MIXING
  &END SCF
    &XC
      &XC_FUNCTIONAL PBE
      &PBE
      PARAMETRIZATION REVPBE
      &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
MULTIPLICITY 3
UKS .TRUE.
  &END DFT
  &SUBSYS
    &CELL
      ABC  20.00000  20.00000  20.00000
      ALPHA_BETA_GAMMA    90.00    90.00    90.00
      PERIODIC NONE
    &END CELL
    &TOPOLOGY
      COORD_FILE_NAME o.xyz
      COORDINATE XYZ
    &END TOPOLOGY
    &KIND O
      ELEMENT   O
      BASIS_SET DZVP-MOLOPT-SR-GTH-q6
      POTENTIAL GTH-PBE-q6
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL
  PROJECT o
  RUN_TYPE ENERGY
  PRINT_LEVEL MEDIUM
&END GLOBAL
&MOTION
  &GEO_OPT
    MAX_FORCE 0.0004
    MAX_ITER 2000
    OPTIMIZER BFGS
    TYPE MINIMIZATION
  &END GEO_OPT
&END MOTION


and the coordinate file:
       1
 o
O         7.46880        7.39185        7.47705



Natalie
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