Cut-off problrm
simin pahlavi
simin.... at gmail.com
Mon Apr 23 17:38:35 UTC 2018
Also for ngrid 1 the output is:
shouldn't we not see any changes less than 10e-7 in energy with changing
cutoff?
I relay appreciate any help here
50.0000000000 -230.3665655634 0
100.0000000000 -231.5201721491 0
150.0000000000 -231.6333696011 0
200.0000000000 -231.6954662742 0
250.0000000000 -231.7211472374 0
300.0000000000 -231.7441677975 0
350.0000000000 -231.7546966069 0
400.0000000000 -231.7608341845 0
450.0000000000 -231.7712553463 0
500.0000000000 -231.7712553463 0
550.0000000000 -231.7762288308 0
600.0000000000 -231.7833659880 0
On Monday, April 23, 2018 at 6:55:33 PM UTC+2, simin pahlavi wrote:
>
>
> Dear Matteu,
> Thank you very much for your quick answer,
> I am not sure what did you mean by " Your set up is converged at the
> lowest setting you report",
> because after first few step with convergence I had a different energy in
> next cutoffs.
> but the result for lower cutoff is as the following.
> Can I ask where is the suitable cutoff is now? and why you say so?
>
> Grid cutoff vs total energy
> # Date: Mon Apr 23 18:44:42 CEST 2018
> # PWD: /u/nsaf/JOBS/Ad-Ml.1/Cutoff-test
> # REL_CUTOFF = 60
> # Cutoff (Ry) | Total Energy (Ha) | NG on grid 1 | NG on grid 2 | NG on
> grid 3 | NG on grid 4
> 50.0 -230.3665656028 88679 13322 48 0
> 100.0 -231.5201721496 69162 25725 7162 0
> 150.0 231.6333696411 66211 22468 13322 48
> 200.0 -231.6954662441 48271 28520 25210 48
> 250.0 -231.7211472373 45554 27891 28476 128
> 300.0 -231.7441677949 43072 26090 25725 7162
> 350.0 -231.7546966111 43072 23982 22834 12161
> 400.0 -231.7608341848 40587 25752 23501 12209
> 450.0 -231.7712553838 36594 29617 22468
> 13370
> 500.0 -231.7712553419 31682 21399 35598
> 13370
> 550.0 -231.7762288293 24651 26716 28756
> 21926
> 600.0 -231.7833659579 24651 23620 28520
> 25258
>
> with best regards
> Simin
>
> On Monday, April 23, 2018 at 2:57:15 PM UTC+2, Matt W wrote:
>>
>> To see really clean convergence you need to turn off multigrids (set
>> ngrids 1).
>>
>> Your set up is converged at the lowest setting you report.
>>
>> We need a new tutorial on how to get happy pw settings.
>>
>> On Monday, April 23, 2018 at 11:38:03 AM UTC+1, simin pahlavi wrote:
>>>
>>> Dear aal,
>>> Hello.
>>> I am trying to find a suitable cutoff for my DFT calculation on
>>> hydrocarbons according to the cp2k manual
>>> https://www.cp2k.org/howto:converging_cutoff. I appriciate any help in
>>> advance.
>>> The results never converge and the calculated output for REL_CUTOFF =
>>> 60, is as following:
>>>
>>> # Grid cutoff vs total energy
>>> # Date: Fri Apr 20 20:39:04 CEST 2018
>>> # PWD: /u/nsaf/JOBS/Ad-Ml.1/Cutoff-test
>>> # REL_CUTOFF = 60
>>> # Cutoff (Ry) | Total Energy (Ha) | NG on grid 1 | NG on grid 2 | NG on
>>> grid 3 | NG on grid 4
>>> 800.0 -231.7994673423 73445 28476 128
>>> 0
>>> 850.0 -231.7994673423 73445 28476 128
>>> 0
>>> 900.0 -231.8023753152 69162 25725 7162
>>> 0
>>> 950.0 -231.8023753152 69162 25725 7162
>>> 0
>>> 1000.0 -231.8065368280 69162 25725 7162
>>> 0
>>> 1050.0 -231.8065368280 69162 25725 7162
>>> 0
>>> 1100.0 -231.8065368280 67054 27833 7162
>>> 0
>>> 1150.0 -231.8129239556 67054 22834 12161
>>> 0
>>> 1200.0 -231.8129239556 67054 22834 12161
>>> 0
>>> 1250.0 -231.8129239556 67054 22834 12161
>>> 0
>>> 1300.0 -231.8129239556 66339 23501 12209
>>> 0
>>> 1350.0 -231.8129239556 66339 23501 12161
>>> 48
>>> 1400.0 -231.8148206637 66259 22420 13322
>>> 48
>>> 1450.0 -231.8148206637 66211 22468 13322
>>> 48
>>> 1500.0 -231.8148206637 66211 22468 13322
>>> 48
>>> 1550.0 -231.8158559068 63323 25356 13322
>>> 48
>>> 1600.0 -231.8175292623 57217 31462 13322
>>> 48
>>>
>>> ********************************************************************************
>>> Also my input file is :
>>>
>>> ******************************************************************************
>>> &GLOBAL
>>> PRINT_LEVEL MEDIUM
>>> # WALLTIME 36:00:00 # changed
>>> PROJECT cuttoff-test
>>> RUN_TYPE ENERGY
>>> SEED 300
>>> &END GLOBAL
>>>
>>>
>>> &FORCE_EVAL
>>> METHOD Quickstep
>>> &DFT
>>> BASIS_SET_FILE_NAME ../data/BASIS_MOLOPT
>>> POTENTIAL_FILE_NAME ../data/GTH_POTENTIALS
>>> CHARGE 0
>>> MULTIPLICITY 1
>>> &MGRID
>>> NGRIDS 4
>>> CUTOFF LT_cutoff
>>> REL_CUTOFF LT_rel_cutoff
>>> &END
>>> &QS
>>> EPS_DEFAULT 1.0E-10
>>> WF_INTERPOLATION PS
>>> EXTRAPOLATION_ORDER 3
>>> METHOD GPW
>>> &END
>>>
>>> &SCF
>>> SCF_GUESS ATOMIC
>>> EPS_SCF 5.e-7
>>> MAX_SCF 1
>>> &OT
>>> MINIMIZER DIIS
>>> &END OT
>>> &OUTER_SCF
>>> TYPE NONE
>>> OPTIMIZER NONE
>>> EPS_SCF 5.0E-7
>>> MAX_SCF 1
>>> &END OUTER_SCF
>>> &END SCF
>>>
>>> &XC
>>> &XC_FUNCTIONAL PBE
>>> &END XC_FUNCTIONAL
>>> &XC_GRID
>>> XC_SMOOTH_RHO NN50
>>> XC_DERIV NN50_SMOOTH
>>> &END XC_GRID
>>> &VDW_POTENTIAL
>>> DISPERSION_FUNCTIONAL PAIR_POTENTIAL
>>> &PAIR_POTENTIAL
>>> TYPE DFTD3
>>> PARAMETER_FILE_NAME ../data/dftd3.dat
>>> REFERENCE_FUNCTIONAL PBE
>>> CALCULATE_C9_TERM TRUE
>>> REFERENCE_C9_TERM TRUE
>>> LONG_RANGE_CORRECTION TRUE
>>> VERBOSE_OUTPUT TRUE
>>> R_CUTOFF 15.0
>>> &END PAIR_POTENTIAL
>>> &END VDW_POTENTIAL
>>> &END XC
>>> &END DFT
>>>
>>> &SUBSYS
>>> &CELL
>>> ABC 16.0 16.0 16.0
>>> PERIODIC XYZ
>>> &END CELL
>>>
>>> &KIND H
>>> BASIS_SET DZVP-MOLOPT-SR-GTH-q1
>>> POTENTIAL GTH-PBE-q1
>>> &END
>>>
>>> &KIND C
>>> BASIS_SET DZVP-MOLOPT-SR-GTH-q4
>>> POTENTIAL GTH-PBE-q4
>>> &END KIND
>>>
>>>
>>> &TOPOLOGY
>>> COORDINATE XYZ
>>> COORD_FILE_NAME ../data/structure
>>> CONNECTIVITY OFF
>>> &END TOPOLOGY
>>> &END SUBSYS
>>> &END FORCE_EVAL
>>>
>>>
>>>
>>>
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