[CP2K:6953] Use the LSD option for an odd number of electrons

[Zhendong Guo]

Dear Alfred
    You make a very very small mistake. Nowadays, the total number of
electrons in your system is  even. So should add "LSD"  command into your
input file. Please Put "LSD" after "CHARGE -1". Everything will be fine.
Best regards.
zhendong

On Sat, Sep 5, 2015 at 12:53 PM, Kit Tang <scott... at gmail.com> wrote:

> 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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-- 
Zhendong Guo
Phone: +41786943316
Email:  zhendon... at gmail.com
            zhendo... at epfl.ch
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