[CP2K-user] [CP2K:18909] Re: Incorrect optimized geometry using CELL_OPT

[Lobna Saeed]

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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