Conflict in parameters of unit cell after CELL_OPTIMIZATION

[Matt W]

Hi,

I still don't really see anything very wrong with the setup (it is a bit 
inefficient, use smaller MAX_SCF in inner loop and FULL_ALL or 
FULL_SINGLE_INVERSE preconditioner).

The initial structure seems very bad - are your coordinates/cell params 
correct? Perhaps you converge to a different polymorph or a local minima?

Matt

On Tuesday, November 14, 2017 at 12:14:09 PM UTC, Amin wrote:
>
> Hi Matt, 
>
> Thanks for the feedback.
> My results for a,b and c are 11.520*9.789*11.379 but the results in the 
> paper are 10.227*11.346*10.540 and yes my SCF converges. 
> I have tested with other structures but I couldn't achieve the same 
> results which have been done with the same criteria with CP2K. that's why I 
> thought there might be something wrong with my input file.
>
> Best,
>
> Amin
>
>
> On Tuesday, November 14, 2017 at 12:45:57 PM UTC+1, Matt W wrote:
>>
>> Hi,
>>
>> what do you mean when you say that the results don't agree? Massively 
>> wrong, or a small difference?
>>
>> Does your SCF converge? I don't see any very obvious problems with your 
>> input at a quick glance.
>>
>> Matt
>>
>> On Tuesday, November 14, 2017 at 11:43:16 AM UTC+1, Amin wrote:
>>>
>>> Dear all, 
>>> I'm having problem with my CELL_OPT calculations. I tried to achieve 
>>> lattice parameters for Anatase (101) unit cell but my results are very 
>>> different than the other results coming from literature. Specially the 
>>> results mentioned in the reference paper of this exercise: 
>>> https://www.cp2k.org/exercises:2015_pitt:gga
>>> I tried with/without the repetition of the unit cell but the final 
>>> lattice parameters was not consistent with those mentioned in literature.
>>> I would be grateful if someone takes a look to my input file and reminds 
>>> me what's wrong with my calculations. thanks.
>>>
>>> &GLOBAL
>>>   PROJECT cell3
>>>   RUN_TYPE CELL_OPT
>>>   PRINT_LEVEL LOW
>>>   EXTENDED_FFT_LENGTHS
>>> &END GLOBAL
>>>
>>> &FORCE_EVAL
>>>   METHOD Quickstep
>>>   STRESS_TENSOR ANALYTICAL
>>>   &DFT
>>>     BASIS_SET_FILE_NAME ./BASIS_MOLOPT
>>>     POTENTIAL_FILE_NAME ./GTH_POTENTIALS
>>>     UKS
>>>     WFN_RESTART_FILE_NAME s-RESTART.wfn
>>>     MULTIPLICITY 1
>>>     &QS
>>>       METHOD GPW
>>>     &END QS
>>>     &MGRID
>>>       CUTOFF 800
>>>       REL_CUTOFF 60
>>>     &END MGRID
>>>     &SCF
>>>       EPS_SCF 1.0E-6
>>>       MAX_SCF 150
>>>       &OUTER_SCF
>>>         EPS_SCF 1.0E-6
>>>         MAX_SCF 40
>>>       &END
>>>       &OT
>>>         PRECONDITIONER FULL_SINGLE
>>>         MINIMIZER CG
>>>       &END OT
>>>       SCF_GUESS ATOMIC
>>>     &END SCF
>>>     &XC
>>>       &XC_FUNCTIONAL PBE
>>>       &END XC_FUNCTIONAL
>>>       &vdW_POTENTIAL
>>>         DISPERSION_FUNCTIONAL PAIR_POTENTIAL
>>>         &PAIR_POTENTIAL
>>>           TYPE DFTD3(BJ)
>>>           REFERENCE_FUNCTIONAL PBE
>>>           CALCULATE_C9_TERM .FALSE.
>>>           PARAMETER_FILE_NAME ./dftd3.dat
>>>           R_CUTOFF 15.0
>>>         &END PAIR_POTENTIAL
>>>       &END vdW_POTENTIAL
>>>     &END XC
>>>     &PRINT
>>>       &HIRSHFELD
>>>         SELF_CONSISTENT .TRUE.
>>>       &END HIRSHFELD
>>>     &END PRINT
>>>     &POISSON
>>>       PERIODIC XYZ
>>>       POISSON_SOLVER PERIODIC
>>>     &END POISSON
>>>   &END DFT
>>>     
>>>   &SUBSYS
>>>     &CELL
>>>       ABC 10.2394 3.7845 3.513
>>>       PERIODIC XYZ
>>>       MULTIPLE_UNIT_CELL 1 3 3 
>>>     &END CELL
>>>     &TOPOLOGY
>>>             MULTIPLE_UNIT_CELL 1 3 3
>>>     &END TOPOLOGY
>>>     &COORD
>>>       @INCLUDE 'cell3.coord'
>>>     &END COORD
>>>     &KIND O
>>>       BASIS_SET DZVP-MOLOPT-GTH
>>>       POTENTIAL GTH-PBE-q6
>>>     &END KIND
>>>     &KIND Ti
>>>       BASIS_SET DZVP-MOLOPT-SR-GTH
>>>       POTENTIAL GTH-PBE-q12
>>>     &END KIND
>>>   &END SUBSYS
>>> &END FORCE_EVAL
>>>
>>> &MOTION
>>>   &GEO_OPT
>>>     TYPE MINIMIZATION
>>>     OPTIMIZER BFGS
>>>   &END GEO_OPT
>>>   &CELL_OPT
>>>           KEEP_SYMMETRY TRUE
>>>           KEEP_ANGLES   TRUE
>>>   &END        
>>> &END MOTION
>>>
>>> cell3.coord:
>>>
>>> O     7.692165e-01 -3.336155e-17  1.170579e+00    0.07512 -0.00000  
>>> 0.33321
>>> O     5.888893e+00  1.892250e+00  1.170579e+00    0.57512  0.50000  
>>> 0.33321
>>> Ti    4.049520e+00  1.892250e+00  1.902225e+00    0.39549  0.50000  
>>> 0.54148
>>> Ti    9.169196e+00 -3.976756e-16  1.902225e+00    0.89549 -0.00000  
>>> 0.54148
>>> O     3.678746e+00 -1.595502e-16  2.049708e+00    0.35928 -0.00000  
>>> 0.58346
>>> O     8.798422e+00  1.892250e+00  2.049708e+00    0.85928  0.50000  
>>> 0.58346
>>> O     2.210147e+00  1.892250e+00  2.633872e+00    0.21585  0.50000  
>>> 0.74975
>>> O     7.329824e+00 -3.179005e-16  2.633872e+00    0.71585 -0.00000  
>>> 0.74975
>>> Ti    1.839373e+00 -7.977512e-17  2.781355e+00    0.17964 -0.00000  
>>> 0.79173
>>> Ti    6.959049e+00  1.892250e+00  2.781355e+00    0.67964  0.50000  
>>> 0.79173
>>> O     0.000000e+00  0.000000e+00  3.513001e+00    0.00000  0.00000  
>>> 1.00000
>>> O     5.119676e+00  1.892250e+00  3.513001e+00    0.50000  0.50000  
>>> 1.00000
>>>
>>>
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