[CP2K-user] [CP2K:16940] Quite high converged cutoff in all-electron calculation

[Matt Watkins]

Might need to increase the rel_cutoff proportionally with the cutoff?

On Tuesday, 10 May 2022 at 10:47:29 UTC+1 jgh wrote:

> Hi
>
> yes, I would have expected a faster convergence for GAPW. Possible reasons 
> for the slow convergence are
> - BLYP (for numerical reasons)
> - Decrease EPS_DEFAULT to 10^-14 (might help or not?)
> - Decrease EPS_SCF to 10^-8 (for diagonalization methods you need tighter 
> criteria)
> - Increase radial and Lebedev grids (in KIND section)
>
> best
>
> Juerg Hutter
>
> ________________________________________
> From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of 
> Yongnian Qi <yunai... at gmail.com>
> Sent: Monday, May 9, 2022 2:12 PM
> To: cp2k
> Subject: [CP2K:16930] Quite high converged cutoff in all-electron 
> calculation
>
> Dear CP2K users,
> I did a convergence test for silica(SiO2) using all-electron calculation, 
> and I got a quiet high converged cutoff (~1400 Ry) using GAPW method. The 
> basis used are 6-31G* in EMSL_BASIS_SETS and pcseg-2 of ADMM. Could you 
> please take a look at it and offer me suggestions to lower the cutoff? I 
> have append ouput files and posted the input,
>
> Greetings,
> Yongnian, Qi
>
>
> @SET project silica
> @SET lib /home/yunai/M/E/SW/abInitio/cp2k/data/
> &FORCE_EVAL
> METHOD Quickstep
> &DFT
> BASIS_SET_FILE_NAME ${lib}EMSL_BASIS_SETS
> POTENTIAL_FILE_NAME ${lib}POTENTIAL
> &POISSON
> PERIODIC XYZ
> &END POISSON
> &MGRID
> CUTOFF 800
> REL_CUTOFF 70
> NGRIDS 4
> &END MGRID
> &QS
> METHOD GAPW
> EPS_DEFAULT 1.0E-10
> EXTRAPOLATION ASPC
> EXTRAPOLATION_ORDER 3
> &END QS
> &SCF
> SCF_GUESS ATOMIC #ATOMIC
> EPS_SCF 1.0E-6
> MAX_SCF 100
> &SMEAR ON
> METHOD FERMI_DIRAC
> ELECTRONIC_TEMPERATURE [K] 300
> &END SMEAR
> ADDED_MOS 100
> &DIAGONALIZATION ON
> ALGORITHM STANDARD
> &END DIAGONALIZATION
> &MIXING ON
> METHOD BROYDEN_MIXING
> ALPHA 0.4
> # BETA 0.5
> NBROYDEN 8
> &END MIXING
> &END SCF
>
> &XC
> &XC_FUNCTIONAL BLYP
> &END XC_FUNCTIONAL
> &END XC
> &END DFT
> &SUBSYS
> &KIND Si
> ELEMENT Si
> BASIS_SET 6-31G**
> POTENTIAL ALL
> &END KIND
> &KIND O
> ELEMENT O
> BASIS_SET 6-31G**
> POTENTIAL ALL
> &END KIND
> &CELL
> SYMMETRY CUBIC
> A 9.7455633333 0.0 0.0
> B 0.0 9.7455633333 0.0
> C 0.0 0.0 9.7455633333
> PERIODIC XYZ
> &END CELL
> &COORD
> O 2.7623936770 <(762)%20393-6770> 1.1137089509 1.6066876713 
> <(606)%20687-6713>
> O 0.7356406653 2.1620228603 3.0361303865
> Si 1.5304329216 <(530)%20432-9216> 2.1663388392 1.6201749328
> O 2.1611027748 3.6247590288 1.3778772374
> O 0.4771825457 1.8728089580 <(872)%20808-9580> 0.4439819695 
> <(443)%20981-9695>
> Si 3.1116787748 4.7328010726 <(732)%20801-0726> 2.0595450356
> O 3.3398644261 <(339)%20864-4261> 4.4458724425 <(445)%20872-4425> 
> 3.6352291657
> O 0.1270867544 3.0550850906 5.4393291440
> O 3.9419645493 <(941)%20964-5493> 3.7984593035 6.0724237956
> O 1.8125652629 <(812)%20565-2629> 1.1555188032 6.0587535735
> Si 4.5749371264 <(574)%20937-1264> 4.0562467406 4.6150432346
> O 4.2209518137 <(220)%20951-8137> 0.2024218305 5.5072125827
> O 1.7606021213 <(760)%20602-1213> 3.4293517879 7.4747736997
> O -0.2393841186 <(239)%20384-1186> 1.7614657701 7.6464234290
> Si 0.8870879147 2.3400853460 6.6579592354 <(657)%20959-2354>
> Si 3.0276193444 4.4076720098 <(407)%20672-0098> 7.2613483139
> O 3.8937667585 4.4469244314 8.6068027497 <(606)%20802-7497>
> O 2.3541934146 6.1404600110 1.8909536216
> O -0.1510841561 6.9275503716 2.6199882599 <(619)%20988-2599>
> Si 1.0903689604 7.0981208036 1.6067500379 <(606)%20750-0379>
> O 1.6183890189 <(618)%20389-0189> 8.6032946232 1.8211843582
> O 0.5527082293 6.8724776780 <(872)%20477-6780> 0.0998574069
> Si 3.0746197814 9.2866247259 1.7850569966
> O 3.9093635388 <(909)%20363-5388> 8.9469248092 3.1131160577
> O 4.5738417203 <(573)%20841-7203> 4.7157916949 1.3637765344
> O 3.9413455061 <(941)%20345-5061> 8.7662272645 0.5161904160
> O 0.7909354039 6.2243201162 <(224)%20320-1162> 4.9819467535
> O 2.2150485098 8.2938588799 5.8645698984 <(864)%20569-8984>
> Si 1.4534705265 6.9268570999 6.2712148148
> O 2.5449034946 <(544)%20903-4946> 5.9204147174 6.9208632358
> O 0.2612757810 7.2891739574 7.2994708402
> Si 4.4742182203 <(474)%20218-2203> 9.4566496378 8.8987446776
> O 3.2043255332 <(204)%20325-5332> 9.6942893869 7.9237510834
> Si 2.8563965372 <(856)%20396-5372> 9.7060931753 6.3395469239
> O 6.2715397969 1.9820633297 1.7619455845
> Si 6.3716860047 1.9672415320 0.1580264828
> O 6.2313329977 <(231)%20332-9977> 0.3313026593 3.7874773722
> Si 9.3906054025 2.9813537251 3.9078255520 <(907)%20825-5520>
> O 5.3214660859 <(321)%20466-0859> 2.7416025592 4.0803483450
> O 7.9461117570 2.2832099838 <(283)%20209-9838> 3.7987331647
> Si 6.4602662916 1.8680222375 3.3520889825
> O 9.2536741476 <(253)%20674-1476> 4.5149786180 3.4110977981
> Si 9.3149559538 <(314)%20955-9538> 1.1133731944 9.1066267486
> O 6.2481184898 3.5067554443 <(506)%20755-4443> 9.4012946979
> Si 5.1441421200 4.6839056498 9.5929570832
> O 5.1504752948 1.1351640314 9.2485730410 <(248)%20573-0410>
> O 7.7569502782 1.2663799887 9.4786927189 <(478)%20692-7189>
> Si 6.4512813548 6.5189274958 <(518)%20927-4958> 5.2237888900
> Si 9.3115993328 6.0463065346 3.9375335741 <(937)%20533-5741>
> O 5.6803262812 <(680)%20326-2812> 5.2221590949 4.6856986549
> Si 4.9840432668 9.1903545424 4.2924078131
> O 5.5938407987 7.8014279538 <(801)%20427-9538> 4.8006801089
> O 7.9330633460 6.5399536968 <(539)%20953-6968> 4.5989225537
> O 7.9118825374 7.5476872460 8.8478692562 <(847)%20869-2562>
> Si 6.4613240569 7.1534197148 8.2858208905
> Si 9.4995036873 7.7563524417 8.7527939165
> O 5.8289959156 <(828)%20995-9156> 6.1070268707 9.3234506615
> O 5.5378138826 8.4757003887 <(475)%20700-3887> 8.1819820998
> O 6.5661104574 6.4615582121 6.8329636201 <(832)%20963-6201>
> O 9.7886737380 9.3189204480 <(318)%20920-4480> 9.0335420807
> &END COORD
> &END SUBSYS
> &END FORCE_EVAL
> &GLOBAL
> PROJECT silica
> RUN_TYPE ENERGY
> PRINT_LEVEL MEDIUM
> &END GLOBAL
> [cutoff.png]
>
> --
> 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+uns... at googlegroups.com<mailto:cp2k+uns... at googlegroups.com
> >.
> To view this discussion on the web visit 
> https://groups.google.com/d/msgid/cp2k/ba197827-6cbb-4ab1-bb3e-ed3d8b0baa13n%40googlegroups.com
> <
> https://groups.google.com/d/msgid/cp2k/ba197827-6cbb-4ab1-bb3e-ed3d8b0baa13n%40googlegroups.com?utm_medium=email&utm_source=footer
> >.
>

-- 
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+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/afe83696-5fa9-44df-94cf-cbe3fd1fdf69n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220510/35f37737/attachment-0001.htm>