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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