[CP2K:6954] Use the LSD option for an odd number of electrons

[Kit Tang]

Hi Zhendong,

Thanks for your suggestion.
It's work.

Rgds
Alfred

On Sat, Sep 5, 2015 at 8:16 PM, Zhendong Guo <zhendon... at gmail.com>
wrote:

> 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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