[CP2K:10044] convergency problem using SCAN+rVV10
huy pham
pchu... at gmail.com
Fri Mar 2 17:02:06 UTC 2018
Hi Juerg,
Thank you for your email.
I actually tried with different options and found that using MIXING METHOD
DIRECT_P_MIXING helps to converge the energy.
Please part of the input below.
Anyway, I have to check very carefully the result of the SCAN functional.
Thanks,
Huy
SCF_GUESS RESTART
MAX_SCF 4000
EPS_SCF 1.0E-7
ADDED_MOS 400
CHOLESKY OFF
&SMEAR ON
METHOD energy_window
WINDOW_SIZE 0.02
&END SMEAR
&DIAGONALIZATION
ALGORITHM STANDARD
&END DIAGONALIZATION
&MIXING
METHOD DIRECT_P_MIXING
ALPHA 0.1
BETA 1.5
NBROYDEN 8
&END
On Friday, March 2, 2018 at 7:40:25 AM UTC-8, jgh wrote:
>
> Hi
>
> it seems that the SCAN functional is even more sensitive to
> the small density/gradient/tau regime.
> For systems with large empty space with very low electron density
> it is very difficult to get tight convergence.
>
> regards
>
> Juerg
> --------------------------------------------------------------
> Juerg Hutter Phone : ++41 44 635 4491
> Institut für Chemie C FAX : ++41 44 635 6838
> Universität Zürich E-mail: hut... at chem.uzh.ch
> <javascript:>
> Winterthurerstrasse 190
> CH-8057 Zürich, Switzerland
> ---------------------------------------------------------------
>
> -----cp... at googlegroups.com <javascript:> wrote: -----
> To: cp2k <cp... at googlegroups.com <javascript:>>
> From: huy pham
> Sent by: cp... at googlegroups.com <javascript:>
> Date: 03/01/2018 07:43AM
> Subject: [CP2K:10044] convergency problem using SCAN+rVV10
>
> Hi All,
>
> I have the problem with the convergence when using SCAN+rVV10 functional
> for the very simple system with only one water molecule.
> The convergence just fluctuate around 0.002, and can not decrease more
> (see below).
>
> 1 OT DIIS 0.80E-01 54.9 0.00325654 -17.2027773693
> -4.08E-07
> 2 OT DIIS 0.80E-01 27.5 0.00276549 -17.2027717490
> 5.62E-06
> 3 OT DIIS 0.80E-01 27.6 0.00376733 -17.2027529642
> 1.88E-05
> 4 OT DIIS 0.80E-01 27.5 0.00424108 -17.2027547590
> -1.79E-06
> 5 OT DIIS 0.80E-01 27.6 0.00315550 -17.2027413567
> 1.34E-05
> 6 OT DIIS 0.80E-01 27.4 0.00191592 -17.2027409117
> 4.45E-07
> 7 OT SD 0.80E-01 27.5 0.00388064 -17.2027478523
> -6.94E-06
> 8 OT DIIS 0.80E-01 27.6 0.00287957 -17.2027087049
> 3.91E-05
> 9 OT DIIS 0.80E-01 27.6 0.00156285 -17.2027379497
> -2.92E-05
> 10 OT DIIS 0.80E-01 27.5 0.00129428 -17.2027445179
> -6.57E-06
> 11 OT DIIS 0.80E-01 27.2 0.00161973 -17.2027517827
> -7.26E-06
> 12 OT DIIS 0.80E-01 27.5 0.00220730 -17.2027652153
> -1.34E-05
> 13 OT DIIS 0.80E-01 28.0 0.00127484 -17.2027571303
> 8.09E-06
> 14 OT DIIS 0.80E-01 27.5 0.00260157 -17.2027619579
> -4.83E-06
> 15 OT DIIS 0.80E-01 27.8 0.00124040 -17.2027613316
> 6.26E-07
> 16 OT DIIS 0.80E-01 27.4 0.00161009 -17.2027627322
> -1.40E-06
> 17 OT DIIS 0.80E-01 27.7 0.00270573 -17.2027633849
> -6.53E-07
> 18 OT DIIS 0.80E-01 27.5 0.00143321 -17.2027609365
> 2.45E-06
> 19 OT DIIS 0.80E-01 27.6 0.00949434 -17.2027630484
> -2.11E-06
> 20 OT DIIS 0.80E-01 27.6 0.00206430 -17.2027666772
> -3.63E-06
> 21 OT DIIS 0.80E-01 27.3 0.00327081 -17.2027624981
> 4.18E-06
> 22 OT DIIS 0.80E-01 27.6 0.00140816 -17.2027603709
> 2.13E-06
> 23 OT DIIS 0.80E-01 27.6 0.00194449 -17.2027617267
> -1.36E-06
> 24 OT DIIS 0.80E-01 27.5 0.00248205 -17.2027603408
> 1.39E-06
> 25 OT DIIS 0.80E-01 28.1 0.00317999 -17.2027635590
> -3.22E-06
> 26 OT DIIS 0.80E-01 27.6 0.00376279 -17.2027604966
> 3.06E-06
> 27 OT DIIS 0.80E-01 27.4 0.00175908 -17.2027571292
> 3.37E-06
> 28 OT DIIS 0.80E-01 27.6 0.00113761 -17.2027575317
> -4.02E-07
> 29 OT DIIS 0.80E-01 27.5 0.00631357 -17.2027592196
> -1.69E-06
> 30 OT DIIS 0.80E-01 27.7 0.00129080 -17.2027564625
> 2.76E-06
> 31 OT DIIS 0.80E-01 27.3 0.00296235 -17.2027626012
> -6.14E-06
> 32 OT DIIS 0.80E-01 27.6 0.00267161 -17.2027653970
> -2.80E-06
> 33 OT DIIS 0.80E-01 27.6 0.00196123 -17.2027620008
> 3.40E-06
> 34 OT DIIS 0.80E-01 27.6 0.00344508 -17.2027683804
> -6.38E-06
>
> I tried many changes that was recommended from different posts in the
> forum (changing MINIMIZER, PRECONDITIONER, ENERGY_GAP, ...), but nothing
> works.
>
> I only have problem with SCAN+rVV10, I tried other functionals (B97M-rV
> which is also MGGA+rVV10, revPBE-D3, BLYP-D3, rVV10) and they all work. I
> don't know what was the problem. Could you please give me some suggestions?
> Has anyone perform the calculation with SCAN/SCAN+rVV10 successfully, if
> yes, can you send me one example of the input?
> I installed cp2k following this post:
> https://groups.google.com/forum/#!topic/cp2k/yJP-HRqx4Y0
>
> Thanks,
> Huy
>
> Below is my input
> --------------------------------
> &GLOBAL
> PROJECT WATER
> RUN_TYPE ENERGY
> IOLEVEL LOW
> &END GLOBAL
>
> &FORCE_EVAL
>
> METHOD Quickstep
>
> &DFT
>
> BASIS_SET_FILE_NAME GTH_BASIS_SETS
> POTENTIAL_FILE_NAME GTH_POTENTIALS
>
> &MGRID
> CUTOFF 1200
> NGRIDS 5
> &END
>
> &QS
> EPS_DEFAULT 1.0E-18
> WF_INTERPOLATION ASPC
> &END QS
>
> &SCF
>
> SCF_GUESS RESTART
> MAX_SCF 40
> EPS_SCF 1.0E-9
>
> &OT
> MINIMIZER DIIS
> PRECONDITIONER FULL_ALL
> ENERGY_GAP 0.002
> &END OT
>
> &OUTER_SCF
> MAX_SCF 40
> EPS_SCF 1.0E-9
> &END OUTER_SCF
>
> &PRINT
> &RESTART
> &EACH
> MD 0
> &END
> &END RESTART
> &END PRINT
> &END SCF
>
> &POISSON
> PERIODIC NONE
> PSOLVER MT
> &END POISSON
>
> &XC
> &XC_FUNCTIONAL
> &LIBXC
> FUNCTIONAL MGGA_X_SCAN
> &END LIBXC
> &LIBXC
> FUNCTIONAL MGGA_C_SCAN
> &END LIBXC
> &END XC_FUNCTIONAL
>
> &vdW_POTENTIAL
> DISPERSION_FUNCTIONAL NON_LOCAL
> &NON_LOCAL
> TYPE RVV10
> PARAMETERS 15.7 0.0093
> KERNEL_FILE_NAME rVV10_kernel_table.dat
> &END NON_LOCAL
> &END vdW_POTENTIAL
>
> &XC_GRID
> XC_DERIV NN50_SMOOTH
> &END XC_GRID
> &END XC
>
> &END DFT
>
> &SUBSYS
>
> &CELL
> ABC 25.0 25.0 25.0
> PERIODIC NONE
> &END CELL
>
> &TOPOLOGY
> COORD_FILE_NAME file.xyz
> COORD_FILE_FORMAT XYZ
> &CENTER_COORDINATES
> &END
> &END
>
> &KIND H
> BASIS_SET aug-QZV3P-GTH
> POTENTIAL GTH-PBE-q1
> &END KIND
>
> &KIND O
> BASIS_SET aug-QZV3P-GTH
> POTENTIAL GTH-PBE-q6
> &END KIND
>
> &KIND C
> BASIS_SET aug-QZV3P-GTH
> POTENTIAL GTH-PBE-q4
> &END KIND
>
> &END SUBSYS
>
> &END FORCE_EVAL
>
> &MOTION
> &GEO_OPT
> MAX_ITER 2000
> RMS_FORCE 1.0E-6
> MAX_FORCE 3.0E-6
> RMS_DR 1.0E-5
> MAX_DR 3.0E-5
> &END
> &END
>
> --
> You received this message because you are subscribed to the Google Groups
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an
> email to cp2k+... at googlegroups.com <javascript:>.
> To post to this group, send email to cp... at googlegroups.com <javascript:>.
>
> Visit this group at https://groups.google.com/group/cp2k.
> For more options, visit https://groups.google.com/d/optout.
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20180302/15fc0d53/attachment.htm>
More information about the CP2K-user
mailing list