Cut-off problrm
simin pahlavi
simin.... at gmail.com
Tue May 1 19:47:02 UTC 2018
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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