Use the LSD option for an odd number of electrons

Kit Tang scott... at gmail.com
Sat Sep 5 10:53:36 UTC 2015


Dear Expert,

I'm a newbie to CP2K, just started to learn about MD last week.

I'm constructing an input for radical anion CO2. (single point calculation)
however, i got this error "Use the LSD option for an odd number of 
electrons"

&GLOBAL
  PROJECT co2-6w
  RUN_TYPE ENERGY_FORCE
  PRINT_LEVEL LOW
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
&SUBSYS
&KIND O
ELEMENT O
BASIS_SET TZV2P-MOLOPT-GTH
POTENTIAL GTH-PBE-q6
&END KIND 
&KIND H
ELEMENT H
BASIS_SET TZV2P-MOLOPT-GTH
POTENTIAL GTH-PBE-q1
&END KIND
&KIND C
ELEMENT C
BASIS_SET TZV2P-MOLOPT-GTH
POTENTIAL GTH-PBE-q4
&END KIND
&CELL
ABC 8.0 8.0 8.0
&END CELL
&COORD
O                  2.29129800   -1.18830800   -0.47113100
O                  0.36340100   -0.54189000   -2.11624300
O                  0.11560000    2.06897400   -1.26425100
  O                  0.18463600   -1.95825500    1.32803500
O                  2.04036400    1.44194800    0.70523000
O                 -0.12580300    0.67826100    2.29573900
O                 -1.88449400   -1.21917500   -0.52771200
O                 -2.10558400    0.92308900    0.18316900
H                  1.60817400   -0.97433800   -1.16834000
                 H                  2.98547000   -1.68509900   -0.90611900
                 H                 -0.44547000   -0.87949700   -1.68917300
                 H                  0.29416800    0.42859200   -1.99445000
                 H                 -0.68834500    1.86302000   -0.75927800
                 H                  0.83356900    2.02229400   -0.60641600
                 H                  0.98596400   -1.83704500    0.79754000
                 H                 -0.54600000   -1.86021900    0.69414700
                 H                  1.36730700    1.25002700    1.38629600
                 H                  2.31400700    0.56982900    0.38640600
                 H                 -0.85915200    0.90354400    1.70135400
                 H                 -0.02622800   -0.28151100    2.16433600 
  C                 -2.47646900   -0.19279100   -0.17816500
&END COORD
&END SUBSYS
&DFT
BASIS_SET_FILE_NAME  /share/apps/cp2k/cp2k-2.6.1/data/BASIS_MOLOPT
POTENTIAL_FILE_NAME  /share/apps/cp2k/cp2k-2.6.1/data/GTH_POTENTIALS
MULTIPLICITY 2
CHARGE -1
&QS
EPS_DEFAULT 1.0E-10
&END QS
&MGRID
NGRIDS 4
CUTOFF 280
REL_CUTOFF 60
&END MGRID
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
&SCF
SCF_GUESS ATOMIC
EPS_SCF 1.0E-7
MAX_SCF 300
&DIAGONALIZATION ON
ALGORITHM STANDARD
&END DIAGONALIZATION
&MIXING T
METHOD BROYDEN_MIXING
ALPHA 0.4
NBROYDEN 8
&END MIXING
&END SCF
&END DFT
&PRINT
&FORCES ON
&END FORCES
&END PRINT
&END FORCE_EVAL

Im not sure if i did it correctly. Please correct me if i were wrong.

Rgds
Alfred
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