Cut-off problrm
simin pahlavi
simin.... at gmail.com
Wed May 2 15:14:23 UTC 2018
Thank you very much for your helps Matteu.
Regards
Simin
On Tuesday, May 1, 2018 at 10:11:48 PM UTC+2, Matt W wrote:
>
> Hi again,
>
> EPS_SCF is the convergence of the SCF cycle. This is the convergence of
> the energy given a set of parameters (geometry, cutoff, basis set etc).
>
> We are talking about convergence with respect to the cutoff parameter.
>
> Matt
>
> On Tuesday, May 1, 2018 at 8:47:02 PM UTC+1, simin pahlavi wrote:
>>
>> Hello,
>> Thank you very much Matheu for your answer.
>> Maybe I am misunderstood, but I thought we call convergence where the
>> energy does not change in the accuracy range of eps_scf 10-7.
>> what do you mean by 1 meV per formula unit ?
>> Could you please clear this out?
>> Best regards
>> Simin
>>
>> On Monday, April 30, 2018 at 6:47:11 PM UTC+2, Matt W wrote:
>>>
>>> Oh, come on now. Typical papers with PW codes report convergence to 1
>>> meV per formula unit or similar. I think you are quite safe!
>>>
>>> It is a definite improvement, no?
>>>
>>> On Monday, April 30, 2018 at 2:10:45 PM UTC+1, simin pahlavi wrote:
>>>>
>>>> Dear Matheu,
>>>> As you guide, I changed the XC_SMOOTH_RHO NONE XC_DERIV PW
>>>> parts , and also I am asking for ngrids 1. but still I dont see a clear
>>>> convergence in cuttoff. Is it possible that there is a random number
>>>> generator somewhere in my input?
>>>> I really appreciate any helps in advance.
>>>>
>>>> cutoff energy
>>>> 50.0000000000 -230.8714667076 0
>>>> 100.0000000000 231.7994590012 0
>>>> 150.0000000000 -231.8316639575 0
>>>> 200.0000000000 -231.8369041137 0
>>>> 250.0000000000 -231.8375305477 0
>>>> 300.0000000000 -231.8377198370 0
>>>> 350.0000000000 -231.8375224535 0
>>>> 400.0000000000 -231.8375088884 0
>>>> 450.0000000000 -231.8375120028 0
>>>> 500.0000000000 -231.8375120028 0
>>>> 550.0000000000 -231.8375100426 0
>>>> 600.0000000000 -231.8375088384 0
>>>>
>>>>
>>>> &GLOBAL
>>>> PRINT_LEVEL MEDIUM
>>>> PROJECT HH
>>>> RUN_TYPE ENERGY
>>>> # SEED 300
>>>> &END GLOBAL
>>>>
>>>>
>>>> &FORCE_EVAL
>>>> METHOD Quickstep
>>>> &DFT
>>>> # WFN_RESTART_FILE_NAME HH
>>>> BASIS_SET_FILE_NAME ../BASIS_MOLOPT
>>>> POTENTIAL_FILE_NAME ../GTH_POTENTIALS
>>>> CHARGE 0
>>>> MULTIPLICITY 6
>>>> &MGRID
>>>> NGRIDS 1
>>>> CUTOFF LT_cutoff
>>>> REL_CUTOFF LT_rel_cutoff
>>>> # CUTOFF LT_cutoff
>>>> &END
>>>> &QS
>>>> # ! use the GPW method (i.e. pseudopotential based calculations
>>>> with the Gaussian and Plane Waves scheme).
>>>> # METHOD GPW
>>>> # ! default threshold for numerics ~ roughly numerical accuracy of
>>>> the total energy per electron,
>>>> # ! sets reasonable values for all other thresholds.
>>>> # EPS_DEFAULT 1.0E-10
>>>> # ! used for MD, the method used to generate the initial guess.
>>>> EXTRAPOLATION ASPC
>>>> EPS_DEFAULT 1.0E-10
>>>> # WF_INTERPOLATION PS
>>>> # EXTRAPOLATION_ORDER 3
>>>> METHOD GPW
>>>> &END
>>>> &POISSON
>>>> PERIODIC XYZ !
>>>> &END
>>>> &SCF
>>>> SCF_GUESS ATOMIC
>>>> EPS_SCF 5.e-7
>>>> MAX_SCF 1
>>>> &OT
>>>> !an accurate preconditioner suitable also for larger systems
>>>> PRECONDITIONER FULL_SINGLE_INVERSE
>>>> !the most robust choice (DIIS might sometimes be faster, but
>>>> not as stable).
>>>> 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
>>>> XC_SMOOTH_RHO NONE
>>>> XC_DERIV PW
>>>>
>>>> &END XC_GRID
>>>> &VDW_POTENTIAL
>>>> DISPERSION_FUNCTIONAL PAIR_POTENTIAL
>>>> &PAIR_POTENTIAL
>>>> TYPE DFTD3
>>>> PARAMETER_FILE_NAME ../../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
>>>> &TOPOLOGY
>>>> COORDINATE XYZ
>>>> COORD_FILE_NAME ../structure
>>>> CONNECTIVITY OFF
>>>> # &TOPOLOGY
>>>> # COORDINATE XYZ
>>>> #COORD_FILE_NAME Fin-struct.xyz
>>>> # CONNECTIVITY OFF
>>>> &END TOPOLOGY
>>>> &END SUBSYS
>>>> &END FORCE_EVAL
>>>>
>>>>
>>>>
>>>>
>>>> On Monday, April 23, 2018 at 10:41:00 PM UTC+2, Matt W wrote:
>>>>>
>>>>> Sorry, I posted too quickly without really looking at your setup.
>>>>>
>>>>> The big problem for you is the XC_GRID settings.
>>>>>
>>>>> &XC_GRID
>>>>> XC_SMOOTH_RHO NN50
>>>>> XC_DERIV NN50_SMOOTH
>>>>> &END XC_GRID
>>>>>
>>>>> You really do not want to be using heavy smoothing, especially for
>>>>> this purpose. These settings (see original paper) help get reasonable
>>>>> forces with a rather low cutoff, but as you increase the cutoff lead to you
>>>>> continuously redefining the XC functional you use (you are smoothing over
>>>>> different areas of real space), so they do not converge.
>>>>>
>>>>> Try changing to the defaults
>>>>>
>>>>> &XC_GRID
>>>>> XC_SMOOTH_RHO NONE
>>>>> XC_DERIV PW
>>>>> &END XC_GRID
>>>>>
>>>>> you should see at least a significant improvement.
>>>>>
>>>>> Matt
>>>>>
>>>>> On Monday, April 23, 2018 at 6:38:35 PM UTC+1, simin pahlavi wrote:
>>>>>>
>>>>>> 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
>>>>>>> # 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
>>>>>>>>> # 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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