[CP2K-user] [CP2K:18908] Re: Incorrect optimized geometry using CELL_OPT

[Diego López]

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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