[CP2K-user] [CP2K:18035] Re: UKS and CPASSERT failed at qs_environment.F:1476
Matt Watkins
mattwatkinsuk at gmail.com
Tue Nov 15 15:46:28 UTC 2022
Hmmm, a little buglet, it seems.
Set the added_mos flag to some sensible number for your smearing. The -1
seems not to work for UKS.
On Tuesday, 15 November 2022 at 15:06:04 UTC eitan.ei... at gmail.com wrote:
> No.
> I Tried that.
>
> On Tuesday, November 15, 2022 at 3:57:58 PM UTC+2 mattwa... at gmail.com
> wrote:
>
>> If you set MULTIPLICITY 1 does it work?
>>
>> On Tuesday, 15 November 2022 at 11:23:25 UTC eitan.ei... at gmail.com wrote:
>>
>>> Hi,
>>> I am trying to run simple CoO system which run perfectly with RKS and
>>> crashes with UKS.
>>> Can someone here can give me a hint please?
>>> Thanks,
>>> Eitan.
>>>
>>> &FORCE_EVAL
>>> METHOD Quickstep
>>> &DFT
>>> #BASIS_SET_FILE_NAME BASIS_MOLOPT_UZH
>>> BASIS_SET_FILE_NAME BASIS_SET
>>> POTENTIAL_FILE_NAME POTENTIAL
>>> #CHARGE 0
>>> UKS #### #SPIN_POLARIZED .TRUE. # SPIN_POLIRIZED
>>> #MULTIPLICITY 1
>>> #RELAX_MULTIPLICITY 0.15
>>> #&MGRID
>>> # CUTOFF 300
>>> #&END MGRID
>>> #&POISSON
>>> # PERIODIC XYZ
>>> #&END POISSON
>>> &SCF
>>> SCF_GUESS ATOMIC
>>> EPS_SCF 1.0E-10
>>> MAX_SCF 1000
>>> ADDED_MOS -1
>>> &DIAGONALIZATION
>>> ALGORITHM STANDARD
>>> EPS_ADAPT 0.001
>>> &END DIAGONALIZATION
>>> &SMEAR ON
>>> METHOD FERMI_DIRAC
>>> ELECTRONIC_TEMPERATURE [K] 30
>>> &END SMEAR
>>>
>>> &MIXING
>>> METHOD BROYDEN_MIXING
>>> ALPHA 0.2
>>> BETA 1.5
>>> NBROYDEN 8
>>> &END MIXING
>>>
>>> &END SCF
>>> &XC ! Parameters needed to compute the
>>> electronic exchange potential
>>> &XC_FUNCTIONAL PBE
>>> &END XC_FUNCTIONAL
>>> &END XC
>>> &KPOINTS
>>> SCHEME MONKHORST-PACK 20 20 20
>>> &END KPOINTS
>>>
>>> &PRINT
>>> &DOS
>>> FILENAME dos
>>> NDIGITS 14
>>> &END DOS
>>> &PDOS
>>> FILENAME pdos
>>> # print all projected DOS available:
>>> NLUMO -1
>>> # split the density by quantum number:
>>> COMPONENTS .TRUE.
>>> &END PDOS
>>> &END PRINT
>>> &END DFT
>>> &SUBSYS
>>> &CELL # 8.104532945 4.0522664725
>>> A [bohr] 8.104532945 4.0522664725 4.0522664725
>>> B [bohr] 4.0522664725 8.104532945 4.0522664725
>>> C [bohr] 4.0522664725 4.0522664725 8.104532945
>>> PERIODIC XYZ
>>> &END CELL
>>> &KIND Co1
>>> ELEMENT Co
>>> #BASIS_SET DZVP-MOLOPT-PBE-GTH-q17
>>> BASIS_SET DZV-GTH-PADE
>>> POTENTIAL GTH-PBE
>>> #&BS
>>> # &ALPHA
>>> # &END
>>> # &BETA
>>> # &END
>>> #&END BS
>>> #MAGNETIZATION 1.0
>>> &END KIND
>>> &KIND Co2
>>> ELEMENT Co
>>> #BASIS_SET DZVP-MOLOPT-PBE-GTH-q17
>>> BASIS_SET DZV-GTH-PADE
>>> POTENTIAL GTH-PBE
>>> #&BS
>>> # &ALPHA
>>> # &END
>>> # &BETA
>>> # &END
>>> #&END BS
>>> #MAGNETIZATION -1.0
>>> &END KIND
>>>
>>> &KIND O
>>> ELEMENT O
>>> #BASIS_SET DZVP-MOLOPT-PBE-GTH-q6
>>> BASIS_SET DZVP-GTH-PADE
>>> POTENTIAL GTH-PBE
>>> &END KIND
>>> &COORD
>>> SCALED
>>> Co1 0.0 0.0 0.0
>>> Co2 0.5 0.5 0.5
>>> O 0.25 0.25 0.25
>>> O 0.75 0.75 0.75
>>> &END COORD
>>>
>>> &END SUBSYS
>>> &END FORCE_EVAL
>>> &GLOBAL
>>> PROJECT CoO
>>> RUN_TYPE ENERGY
>>> PRINT_LEVEL MEDIUM
>>> &END GLOBAL
>>>
>>>
>>
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