Conflict in parameters of unit cell after CELL_OPTIMIZATION
Matt W
mattwa... at gmail.com
Wed Nov 15 15:42:10 UTC 2017
I think your initial structure is strange (wrong). Check everything looks
correct in an appropriate visualisation package - check all atoms are
present, maybe some symmetry equivalent ones are missing, for instance.
Are you trying to make a slab, or bulk. Start with bulk.
Matt
On Wednesday, November 15, 2017 at 12:51:24 AM UTC, Amin wrote:
>
> I took the initial unit cell from VNL's crystallographic database for
> Anatase TiO2 and then I made the initial unit cell for Anatase (101) slab.
> I ran the calculation for Cell Optimization and finally got the results
> that I mentioned already. Maybe the procedure that I'm employing for making
> the initial unit cell is not correct?
>
>
>
> On Tuesday, November 14, 2017 at 11:02:29 PM UTC+1, Matt W wrote:
>>
>> 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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