[CP2K-user] [CP2K:18920] Re: Incorrect optimized geometry using CELL_OPT
fabia...@gmail.com
fabianducry at gmail.com
Tue Jun 13 10:03:05 UTC 2023
Hi Diego,
I have not used RELAX_MULTIPLICITY myself, you can give it a try. You could
also use DIAGONALIZATION together with SMEAR then the spins are not fixed
by default. What spin population did you obtain with vasp and QE?
Have you also checked that all the individual scf between the geometry
optimization steps are converged?
Cheers,
Fabian
On Tuesday, 13 June 2023 at 10:17:28 UTC+2 Diego López wrote:
> Dear Fabian,
>
> I am using this specific multiplicity because experimental data suggests
> that this is the magnetic ground state, but I am not obtaining the proper
> magnetic moments on the Fe atoms. Should I try using RELAX_MULTIPLICITY?
>
> Regards,
> Diego
>
> El sábado, 10 de junio de 2023 a las 19:26:46 UTC+2, Fabian Ducry escribió:
>
>> Hi Diego,
>>
>> are you sure that MULTIPLICITY 301 is correct?
>>
>> Cheers,
>> Fabian
>>
>>
>> On 10 June 2023 16:26:05 GMT+01:00, Lobna Saeed <lobna... at gmail.com>
>> wrote:
>>
>>> And also please do energy convergence tests. Dont try to increase your
>>> pw cutoff values randomly.
>>>
>>> On Sat 10. Jun 2023 at 17:25, Lobna Saeed <lobna... at gmail.com> wrote:
>>>
>>>> The minimizer DIIS is not reliable. This OT method is not always
>>>> converging with me and when converges doesnt give accurate enough numbers.
>>>> Therefore, please try to switch to diagonalization.
>>>>
>>>> On Fri 9. Jun 2023 at 16:44, Diego López <diego... at gmail.com> wrote:
>>>>
>>>>> Hi Marcella,
>>>>>
>>>>> Thanks for your answer. I tried with PW cutoff of 1000 and with TZVP
>>>>> basis set but the result is the same
>>>>>
>>>>> Regards
>>>>> Diego
>>>>> El viernes, 9 de junio de 2023 a las 16:38:41 UTC+2, Marcella Iannuzzi
>>>>> escribió:
>>>>>
>>>>>>
>>>>>>
>>>>>> Hi,
>>>>>>
>>>>>> I would start by using better basis sets (e.g., DZVP, TZVP) and
>>>>>> increasing the PW cutoff
>>>>>>
>>>>>> Regards
>>>>>> Marcella
>>>>>>
>>>>>> On Friday, June 9, 2023 at 1:00:42 PM UTC+2 Diego López wrote:
>>>>>>
>>>>>>> Dear CP2K users,
>>>>>>>
>>>>>>> I am kind of new using cp2k but I have been using the software fo a
>>>>>>> couple of months. I am trying to optimize both geometry and cell parameters
>>>>>>> of different semiconductor material but the obtained geometries are
>>>>>>> distorted compared with experimental data or relaxed geometries obtained
>>>>>>> using Quantum Espresso or VASP.
>>>>>>>
>>>>>>> My optimized geometries have a lack of symmetry compared with
>>>>>>> experimental data, i.e. the atoms that should be aligned in an especific
>>>>>>> axis tend to alternate the positions in the crystal, so my results are no
>>>>>>> compatible with the expected ones.
>>>>>>>
>>>>>>> Which parameters should I change in my calculations? I tried
>>>>>>> lowering the EPS_SCF to increase accuracy, increasing the supercell and
>>>>>>> using larger basis sets but the result does not change. I attatch an
>>>>>>> example of input that I used for these calculations.
>>>>>>>
>>>>>>> &GLOBAL
>>>>>>> PROJECT
>>>>>>> RUN_TYPE CELL_OPT
>>>>>>> PRINT_LEVEL MEDIUM
>>>>>>> &END GLOBAL
>>>>>>>
>>>>>>> &FORCE_EVAL
>>>>>>> METHOD Quickstep ! Electronic structure method
>>>>>>> (DFT,...)
>>>>>>> STRESS_TENSOR ANALYTICAL
>>>>>>> &DFT
>>>>>>> BASIS_SET_FILE_NAME BASIS_MOLOPT
>>>>>>> POTENTIAL_FILE_NAME GTH_POTENTIALS
>>>>>>> MULTIPLICITY 301
>>>>>>> UKS
>>>>>>> &POISSON ! Solver requested for non periodic
>>>>>>> calculations
>>>>>>> PERIODIC XYZ
>>>>>>> &END POISSON
>>>>>>> &XC
>>>>>>> &XC_FUNCTIONAL PBE
>>>>>>> &PBE
>>>>>>> PARAMETRIZATION PBESOL
>>>>>>> &END
>>>>>>> &END XC_FUNCTIONAL
>>>>>>> &END XC
>>>>>>> &SCF
>>>>>>> SCF_GUESS ATOMIC
>>>>>>> MAX_SCF 40
>>>>>>> EPS_SCF 3E-06
>>>>>>> &OT
>>>>>>> PRECONDITIONER FULL_KINETIC
>>>>>>> MINIMIZER CG
>>>>>>> &END OT
>>>>>>> &OUTER_SCF
>>>>>>> MAX_SCF 320
>>>>>>> EPS_SCF 3E-06
>>>>>>> &END
>>>>>>> &END SCF
>>>>>>> &MGRID
>>>>>>> NGRIDS 4
>>>>>>> CUTOFF 550
>>>>>>> REL_CUTOFF 90
>>>>>>> &END MGRID
>>>>>>> &QS
>>>>>>> METHOD GPW
>>>>>>> EXTRAPOLATION ASPC
>>>>>>> EPS_DEFAULT 1E-014
>>>>>>> &END
>>>>>>> &END DFT
>>>>>>> &SUBSYS
>>>>>>> &CELL
>>>>>>> ABC 3.601367151 4.818258107 25.0
>>>>>>> ALPHA_BETA_GAMMA 90 90 90
>>>>>>> PERIODIC XYZ
>>>>>>> SYMMETRY ORTHORHOMBIC
>>>>>>> MULTIPLE_UNIT_CELL 5 5 1
>>>>>>> &END CELL
>>>>>>> &TOPOLOGY ! Section used to center the atomic
>>>>>>> coordinates in the given box. Useful for big molecules
>>>>>>> COORD_FILE_FORMAT xyz
>>>>>>> COORD_FILE_NAME ./crsbr.xyz
>>>>>>> MULTIPLE_UNIT_CELL 5 5 1
>>>>>>> &END
>>>>>>> &KIND Cr
>>>>>>> ELEMENT Cr
>>>>>>> BASIS_SET SZV-MOLOPT-SR-GTH
>>>>>>> POTENTIAL GTH-PBE-q14
>>>>>>> MAGNETIZATION 3.0
>>>>>>> &END KIND
>>>>>>> &KIND S
>>>>>>> ELEMENT S
>>>>>>> BASIS_SET SZV-MOLOPT-GTH
>>>>>>> POTENTIAL GTH-PBE-q6
>>>>>>> &END KIND
>>>>>>> &KIND Br
>>>>>>> ELEMENT Br
>>>>>>> BASIS_SET SZV-MOLOPT-SR-GTH
>>>>>>> POTENTIAL GTH-PBE-q7
>>>>>>> &END KIND
>>>>>>> &END SUBSYS
>>>>>>> &END FORCE_EVAL
>>>>>>> &MOTION
>>>>>>> &CELL_OPT
>>>>>>> TYPE DIRECT_CELL_OPT
>>>>>>> MAX_ITER 200
>>>>>>> OPTIMIZER LBFGS
>>>>>>> KEEP_SYMMETRY
>>>>>>> &END CELL_OPT
>>>>>>> &END MOTION
>>>>>>>
>>>>>>> Thanks in advanced
>>>>>>>
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>>>>
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