Conflict in parameters of unit cell after CELL_OPTIMIZATION

Amin amin.jaf... at gmail.com
Tue Nov 14 13:14:08 CET 2017


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
>>
>>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20171114/cc16beb8/attachment.html>


More information about the CP2K-user mailing list