[CP2K-user] [CP2K:18921] Re: Incorrect optimized geometry using CELL_OPT

Diego López diegolopal at gmail.com
Tue Jun 13 10:24:45 UTC 2023
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Hi Fabian,

Thanks for your answer. My system is a semiconductor so I think that 
smearing is not a good choice for my calculations. Using QE I obtained a 
good approximation of the magnetic moments of the system and also a 
reasonable geometry optimization. What do you mean with convergence of 
individual scf steps?

Best,
Diego 

El martes, 13 de junio de 2023 a las 12:03:06 UTC+2, fabia... at gmail.com 
escribió:

> 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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>>>>>> <https://groups.google.com/d/msgid/cp2k/fb6271ad-4513-41a8-a08c-f20b5c23e849n%40googlegroups.com?utm_medium=email&utm_source=footer>
>>>>>> .
>>>>>>
>>>>>

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