[CP2K-user] [CP2K:10044] convergency problem using SCAN+rVV10
Yongbin Zhuang
robinz... at gmail.com
Wed May 27 08:19:37 UTC 2020
Hi Huy,
I found a same problem with SCAN when I optimize the slab model.
this is very helpful
On Friday, March 2, 2018 at 6:02:06 PM UTC+1, huy pham wrote:
>
> 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: h... at chem.uzh.ch
>> Winterthurerstrasse 190
>> CH-8057 Zürich, Switzerland
>> ---------------------------------------------------------------
>>
>> -----c... at googlegroups.com wrote: -----
>> To: cp2k <c... at googlegroups.com>
>> From: huy pham
>> Sent by: c... at googlegroups.com
>> 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
>>
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>
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