[CP2K-user] [CP2K:14255] Use the LSD option for an odd number of electrons
Manjusha Chugh
chughm... at gmail.com
Thu Nov 19 08:38:50 UTC 2020
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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