[CP2K-user] [CP2K:18919] Re: Incorrect optimized geometry using CELL_OPT

[Diego López]

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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