Fixing occupation numbers

Michael Trumm trummm... at gmail.com
Thu Aug 4 14:46:37 CEST 2016


Ahoi,

i am trying to perform some atomistic calculations using fractional 
occupation numbers. (in this example it would be the neutral oxygen atom)
after i initialized them via &SMEAR the occupation looks kind of ok, but 
during the run cp2k chooses one of the tripletts.
hence my question. is there any way to fix the fractional occupation during 
the whole run to get a fractional triplett with the
beta p-orbitals occupied p_x 1/3  p_y 1/3 and p_z 1/3 ? 

thanks for any help,
Michael.

OUTPUT:

 ALPHA MO EIGENVALUES AND MO OCCUPATION NUMBERS AFTER SCF STEP 20

# MO index          MO eigenvalue [a.u.]            MO occupation
         1                     -0.917069                 1.000000
         2                     -0.394950                 1.000000
         3                     -0.394539                 1.000000
         4                     -0.312729                 1.000000
         5                      0.468611                 0.000000
         6                      0.493158                 0.000000
# Sum                                                     4.000000

  Fermi energy:                -0.241121

  HOMO-LUMO gap:                0.781340 =  21.26 eV



 BETA MO EIGENVALUES AND MO OCCUPATION NUMBERS AFTER SCF STEP 20

# MO index          MO eigenvalue [a.u.]            MO occupation
         1                     -0.778066                 1.000000
         2                     -0.268824                 1.000000
         3                     -0.213094                 0.000000
         4                     -0.211852                 0.000000
# Sum                                                     2.000000



INPUT:

&GLOBAL
  PROJECT test
  RUN_TYPE ENERGY
&END GLOBAL

&FORCE_EVAL
  METHOD QS
  &DFT
   LSD
   MULTIPLICITY 3
   &PRINT
     &MO
       OCCUPATION_NUMBERS
     &END MO
   &END PRINT
   BASIS_SET_FILE_NAME BASIS_MOLOPT
   POTENTIAL_FILE_NAME GTH_POTENTIALS
   CHARGE  0
   &SCF
    ADDED_MOS 2
    &SMEAR
      LIST 1-3 1/3
    &END SMEAR
    EPS_SCF 2.0E-5
   &END SCF
   &XC
    &XC_FUNCTIONAL PBE
    &END XC_FUNCTIONAL
   &END XC
  &END DFT
  &SUBSYS
   &CELL
     ABC 5.189 8.953 20.129
     ALPHA_BETA_GAMMA 90 101.11 90
     PERIODIC XYZ
   &END CELL
   &KIND O 
     BASIS_SET DZVP-MOLOPT-GTH
     POTENTIAL GTH-PBE-q6
   &END KIND
   &COORD
  O        -0.9968591421        2.9869391388        4.8752526707
   &END COORD
  &END SUBSYS
&END FORCE_EVAL

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