[CP2K-user] [CP2K:14373] What is CP2K periodicity settings by default without specification?
DMITRII Drugov
dresear... at gmail.com
Sat Dec 12 09:31:41 UTC 2020
Thanks for reply! Do you think I just need to add the following to my input
of geometry optimisation?
&TOPOLOGY
&CENTER_COORDINATES
&END CENTER_COORDINATES
COORD_FILE_NAME name.xyz
COORD_FILE_FORMAT XYZ
&END
I remember I always had this error with periodic None and poison wavelet:
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
Do you know what if you avoid specification of periodicity type and poison
algorithm, how CP2K consider you system?
I could optimised system my system with only cell dimension 30 30 30 A. I
even didn't add Alpha Betta Gamma!
However, when I used same system with periodic None and poison wavelet, I
got that "Density non-zero on the" error.
I am just wondering what I should add to periodic and poison section if I
do ab initio NVT/NPT of bulk liquid system.
Thank you,
Dmitrii
On Friday, December 11, 2020 at 4:09:13 PM UTC+11 Lucas Lodeiro wrote:
> Hi Dmitrii,
> Remember that for non periodic calculations you have to set periodic none
> in poisson and cell sections. Also, the density have to be zero at edges
> for WAVELET solver, if not, the error
>
> *** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
> *** edges of the unit cell: wrong results in WAVELET solver ***
>
> If you use a big cell (as yours, 30A it is a very big one, with 15A it is
> well) you can converge it without problems. But you have to center
> coordinates with &TOPOLOGY &CENTER_COORDINATES.
> ....
> 27 Broy./Diag. 0.40E+00 2.4 0.00000030 -333.3086580732
> -1.34E-06
> 28 Broy./Diag. 0.40E+00 2.3 0.00000015 -333.3086567857
> 1.29E-06
> 29 Broy./Diag. 0.40E+00 2.3 0.00000008 -333.3086557587
> 1.03E-06
>
>
> Regards
> Lucas Lodeiro
>
> El jue, 10 dic 2020 a las 21:51, DMITRII Drugov (<dre... at gmail.com>)
> escribió:
>
>> Good day dear CP2K users, I am doing simple organic molecule optimization
>> like Gaussian but with CP2K. I need it for future Ead on slab calculation.
>> I am curious how CP2K deal with periodicity in my case if I do not
>> specify periodicity and poison solver here. I tried periodicity NONE and
>> poison wavelet but my system couldn't converge. So, only when I avoid
>> specification of periodicity and poison solver system converged without any
>> problem.
>>
>> Thank you,
>> Dmitrii
>>
>> &GLOBAL
>> PROJECT Na_2FSI_optimization_new
>> RUN_TYPE GEO_OPT
>> PRINT_LEVEL MEDIUM
>> &END GLOBAL
>> &FORCE_EVAL
>> METHOD QS
>> &DFT
>> BASIS_SET_FILE_NAME BASIS_MOLOPT
>> POTENTIAL_FILE_NAME GTH_POTENTIALS
>> CHARGE -1
>> MULTIPLICITY 1
>> &MGRID
>> CUTOFF 800
>> NGRIDS 5
>> REL_CUTOFF 70
>> &END MGRID
>> &QS
>> EPS_DEFAULT 1.0E-12
>> WF_INTERPOLATION ASPC
>> &END QS
>> &SCF
>> SCF_GUESS ATOMIC
>> EPS_SCF 1.0E-7
>> MAX_SCF 1000
>> CHOLESKY INVERSE
>> ADDED_MOS 50
>> &SMEAR ON
>> METHOD FERMI_DIRAC
>> ELECTRONIC_TEMPERATURE [K] 300
>> &END SMEAR
>> &DIAGONALIZATION
>> ALGORITHM STANDARD
>> &END DIAGONALIZATION
>> &MIXING
>> METHOD BROYDEN_MIXING
>> ALPHA 0.4
>> NBROYDEN 8
>> &END MIXING
>> &END SCF
>> &XC
>> &XC_FUNCTIONAL
>> &PBE
>> &END PBE
>> &END XC_FUNCTIONAL
>> &vdW_POTENTIAL
>> DISPERSION_FUNCTIONAL PAIR_POTENTIAL
>> &PAIR_POTENTIAL
>> PARAMETER_FILE_NAME dftd3.dat
>> TYPE DFTD3
>> REFERENCE_FUNCTIONAL PBE
>> R_CUTOFF 15.0
>> &END PAIR_POTENTIAL
>> &END vdW_POTENTIAL
>> &END XC
>> &END DFT
>> &SUBSYS
>> &CELL
>> ABC 30.0 30.0 30.0
>> &END CELL
>> &COORD
>> O 3.875784 2.333214 1.212007
>> O 4.047601 -1.211041 -2.231536
>> N 3.859440 0.441161 -0.391139
>> S 3.259060 -0.860789 -1.079536
>> S 3.157056 1.138791 0.853627
>> O 1.802534 -0.898489 -1.184401
>> O 1.697555 1.182343 0.806192
>> F 3.560807 -2.011303 0.011361
>> F 3.436815 0.094298 2.052145
>> O -3.799998 -2.403884 1.112667
>> O -4.081076 1.270667 -2.184808
>> N -3.847626 -0.446220 -0.410714
>> S -3.258061 0.874137 -1.072693
>> S -3.150360 -1.150156 0.833473
>> O -1.805893 0.900768 -1.228617
>> O -1.690819 -1.090558 0.850150
>> F -3.507804 1.989537 0.068377
>> F -3.553757 -0.181601 2.059004
>> Na 0.000375 0.029194 -0.170563
>> &END COORD
>> &KIND F
>> BASIS_SET TZVP-MOLOPT-GTH
>> POTENTIAL GTH-PBE-q7
>> &END KIND
>> &KIND O
>> BASIS_SET TZVP-MOLOPT-GTH
>> POTENTIAL GTH-PBE-q6
>> &END KIND
>> &KIND C
>> BASIS_SET TZVP-MOLOPT-GTH
>> POTENTIAL GTH-PBE-q4
>> &END KIND
>> &KIND S
>> BASIS_SET TZVP-MOLOPT-GTH
>> POTENTIAL GTH-PBE-q6
>> &END KIND
>> &KIND N
>> BASIS_SET TZVP-MOLOPT-GTH
>> POTENTIAL GTH-PBE-q5
>> &END KIND
>> &KIND Na
>> BASIS_SET DZVP-MOLOPT-SR-GTH
>> POTENTIAL GTH-PBE-q9
>> &END KIND
>> &END SUBSYS
>> &END FORCE_EVAL
>> &MOTION
>> &GEO_OPT
>> OPTIMIZER LBFGS
>> MAX_ITER 300
>> &END GEO_OPT
>> &END MOTION
>>
>> !&EXT_RESTART
>>
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