[CP2K-user] [CP2K:18912] Re: Incorrect optimized geometry using CELL_OPT

[Fabian Ducry]

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.saeed 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.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
>>>>>
>>>> --
>>> You received this message because you are subscribed to the Google Groups
>>> "cp2k" group.
>>> To unsubscribe from this group and stop receiving emails from it, send an
>>> email to cp2k+unsubscribe at googlegroups.com.
>>> To view this discussion on the web visit
>>> https://groups.google.com/d/msgid/cp2k/fb6271ad-4513-41a8-a08c-f20b5c23e849n%40googlegroups.com
>>> <https://groups.google.com/d/msgid/cp2k/fb6271ad-4513-41a8-a08c-f20b5c23e849n%40googlegroups.com?utm_medium=email&utm_source=footer>
>>> .
>>>
>>
>
>-- 
>You received this message because you are subscribed to the Google Groups "cp2k" group.
>To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
>To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/CAFNXbSyA17KKTC4wZ9RaVUNY%2BEw%2BOxPgK7tU9Obj%3DJZ59VQA%3DQ%40mail.gmail.com.

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/A55882E9-88A3-4752-94F5-2FFDB97455BC%40gmail.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230610/35916a13/attachment.htm>