[CP2K-user] [CP2K:18910] Re: Incorrect optimized geometry using CELL_OPT

[Lobna Saeed]

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.saeed 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 <diegolopal 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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