[CP2K-user] [CP2K:14255] Use the LSD option for an odd number of electrons

vasanth kumar vasan... at gmail.com
Thu Nov 19 09:07:14 UTC 2020
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Hi Manjusha

I went wrong in multiplicity. Its working now.

Thank you very much

On Thu, 19 Nov 2020 at 14:09, Manjusha Chugh <chughm... at gmail.com>
wrote:

> Hi Vasant,
>
> Multiplicity 1 would mean that you do not have odd number of electrons.
> So, no need to use LSD option. Check number of electrons in your system. If
> one unpaired electron is there, use LSD option along with Multiplicity 2.
>
> Regards,
> Manjusha Chugh
> University of Paderborn
>
>
> On Thu, 19 Nov 2020, 09:29 vasanth kumar <vasan... at gmail.com> wrote:
>
>> Hi Scott.
>>
>> I am facing the same problem and I added LCD as suggested by Zhendong.
>> But, same error is being displayed. Can u tell exactly where it has to be
>> added.
>>
>> I added it like below
>>
>> &DFT
>>    CHARGE 0
>>   * LSD*
>>    MULTIPLICITY 1
>>    BASIS_SET_FILE_NAME GTH_BASIS_SETS
>>    POTENTIAL_FILE_NAME  GTH_POTENTIALS
>>    &QS
>>      EPS_DEFAULT 1.0E-7
>>    &END QS
>>
>> On Saturday, 5 September 2015 at 21:55:14 UTC+5:30 sc... at gmail.com
>> wrote:
>>
>>> Hi Zhendong,
>>>
>>> Thanks for your suggestion.
>>> It's work.
>>>
>>> Rgds
>>> Alfred
>>>
>>> On Sat, Sep 5, 2015 at 8:16 PM, Zhendong Guo <zhe... 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 <sc... 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:  zhe... at gmail.com
>>>>             zhe... at epfl.ch
>>>> -------------------------------------------------------------------------------------------------
>>>>
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>


-- 
With Regards

Dr. V. Vasantha Kumar
Assoc. Prof. of Physics
Vignan Institute of Technology and Science
Hyderabad.
Mob:9959363113
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