Cut-off problrm
simin pahlavi
simin.... at gmail.com
Mon Apr 30 13:10:45 UTC 2018
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
# WALLTIME 36:00:00 # changed
PROJECT Ad-Ml.NPT
RUN_TYPE ENERGY
# SEED 300
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
&DFT
# WFN_RESTART_FILE_NAME Ad-Ml.NPT.LTLP-RESTART.wfn
BASIS_SET_FILE_NAME ../../share/BASIS_MOLOPT
POTENTIAL_FILE_NAME ../../share/GTH_POTENTIALS
CHARGE 0
MULTIPLICITY 6
&MGRID
NGRIDS 1
CUTOFF LT_cutoff
REL_CUTOFF LT_rel_cutoff
! PW cutoff ... depends on the element (basis) too small cutoffs
lead to the eggbox effect.
! certain calculations (e.g. geometry optimization, vibrational
frequencies,
! NPT and cell optimizations, need higher cutoffs)
# 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 #changed
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 ../../share/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 ../../share/Opt-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
>>> # 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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