Might need to increase the rel_cutoff proportionally with the cutoff? <div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, 10 May 2022 at 10:47:29 UTC+1 jgh wrote: </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">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: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of Yongnian Qi <<a href data-email-masked rel="nofollow">yunai...@gmail.com</a>> 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.<a href="tel:(762)%20393-6770" value="+17623936770" target="_blank" rel="nofollow">7623936770</a> 1.1137089509 <a href="tel:(606)%20687-6713" value="+16066876713" target="_blank" rel="nofollow">1.6066876713</a> O 0.7356406653 2.1620228603 3.0361303865 Si <a href="tel:(530)%20432-9216" value="+15304329216" target="_blank" rel="nofollow">1.5304329216</a> 2.1663388392 1.6201749328 O 2.1611027748 3.6247590288 1.3778772374 O 0.4771825457 <a href="tel:(872)%20808-9580" value="+18728089580" target="_blank" rel="nofollow">1.8728089580</a> 0.<a href="tel:(443)%20981-9695" value="+14439819695" target="_blank" rel="nofollow">4439819695</a> Si 3.1116787748 4.<a href="tel:(732)%20801-0726" value="+17328010726" target="_blank" rel="nofollow">7328010726</a> 2.0595450356 O 3.<a href="tel:(339)%20864-4261" value="+13398644261" target="_blank" rel="nofollow">3398644261</a> 4.<a href="tel:(445)%20872-4425" value="+14458724425" target="_blank" rel="nofollow">4458724425</a> 3.6352291657 O 0.1270867544 3.0550850906 5.4393291440 O 3.<a href="tel:(941)%20964-5493" value="+19419645493" target="_blank" rel="nofollow">9419645493</a> 3.7984593035 6.0724237956 O <a href="tel:(812)%20565-2629" value="+18125652629" target="_blank" rel="nofollow">1.8125652629</a> 1.1555188032 6.0587535735 Si 4.<a href="tel:(574)%20937-1264" value="+15749371264" target="_blank" rel="nofollow">5749371264</a> 4.0562467406 4.6150432346 O 4.<a href="tel:(220)%20951-8137" value="+12209518137" target="_blank" rel="nofollow">2209518137</a> 0.2024218305 5.5072125827 O <a href="tel:(760)%20602-1213" value="+17606021213" target="_blank" rel="nofollow">1.7606021213</a> 3.4293517879 7.4747736997 O -0.<a href="tel:(239)%20384-1186" value="+12393841186" target="_blank" rel="nofollow">2393841186</a> 1.7614657701 7.6464234290 Si 0.8870879147 2.3400853460 6.<a href="tel:(657)%20959-2354" value="+16579592354" target="_blank" rel="nofollow">6579592354</a> Si 3.0276193444 4.<a href="tel:(407)%20672-0098" value="+14076720098" target="_blank" rel="nofollow">4076720098</a> 7.2613483139 O 3.8937667585 4.4469244314 8.<a href="tel:(606)%20802-7497" value="+16068027497" target="_blank" rel="nofollow">6068027497</a> O 2.3541934146 6.1404600110 1.8909536216 O -0.1510841561 6.9275503716 2.<a href="tel:(619)%20988-2599" value="+16199882599" target="_blank" rel="nofollow">6199882599</a> Si 1.0903689604 7.0981208036 <a href="tel:(606)%20750-0379" value="+16067500379" target="_blank" rel="nofollow">1.6067500379</a> O <a href="tel:(618)%20389-0189" value="+16183890189" target="_blank" rel="nofollow">1.6183890189</a> 8.6032946232 1.8211843582 O 0.5527082293 6.<a href="tel:(872)%20477-6780" value="+18724776780" target="_blank" rel="nofollow">8724776780</a> 0.0998574069 Si 3.0746197814 9.2866247259 1.7850569966 O 3.<a href="tel:(909)%20363-5388" value="+19093635388" target="_blank" rel="nofollow">9093635388</a> 8.9469248092 3.1131160577 O 4.<a href="tel:(573)%20841-7203" value="+15738417203" target="_blank" rel="nofollow">5738417203</a> 4.7157916949 1.3637765344 O 3.<a href="tel:(941)%20345-5061" value="+19413455061" target="_blank" rel="nofollow">9413455061</a> 8.7662272645 0.5161904160 O 0.7909354039 6.<a href="tel:(224)%20320-1162" value="+12243201162" target="_blank" rel="nofollow">2243201162</a> 4.9819467535 O 2.2150485098 8.2938588799 5.<a href="tel:(864)%20569-8984" value="+18645698984" target="_blank" rel="nofollow">8645698984</a> Si 1.4534705265 6.9268570999 6.2712148148 O 2.<a href="tel:(544)%20903-4946" value="+15449034946" target="_blank" rel="nofollow">5449034946</a> 5.9204147174 6.9208632358 O 0.2612757810 7.2891739574 7.2994708402 Si 4.<a href="tel:(474)%20218-2203" value="+14742182203" target="_blank" rel="nofollow">4742182203</a> 9.4566496378 8.8987446776 O 3.<a href="tel:(204)%20325-5332" value="+12043255332" target="_blank" rel="nofollow">2043255332</a> 9.6942893869 7.9237510834 Si 2.<a href="tel:(856)%20396-5372" value="+18563965372" target="_blank" rel="nofollow">8563965372</a> 9.7060931753 6.3395469239 O 6.2715397969 1.9820633297 1.7619455845 Si 6.3716860047 1.9672415320 0.1580264828 O 6.<a href="tel:(231)%20332-9977" value="+12313329977" target="_blank" rel="nofollow">2313329977</a> 0.3313026593 3.7874773722 Si 9.3906054025 2.9813537251 3.<a href="tel:(907)%20825-5520" value="+19078255520" target="_blank" rel="nofollow">9078255520</a> O 5.<a href="tel:(321)%20466-0859" value="+13214660859" target="_blank" rel="nofollow">3214660859</a> 2.7416025592 4.0803483450 O 7.9461117570 2.<a href="tel:(283)%20209-9838" value="+12832099838" target="_blank" rel="nofollow">2832099838</a> 3.7987331647 Si 6.4602662916 1.8680222375 3.3520889825 O 9.<a href="tel:(253)%20674-1476" value="+12536741476" target="_blank" rel="nofollow">2536741476</a> 4.5149786180 3.4110977981 Si 9.<a href="tel:(314)%20955-9538" value="+13149559538" target="_blank" rel="nofollow">3149559538</a> 1.1133731944 9.1066267486 O 6.2481184898 3.<a href="tel:(506)%20755-4443" value="+15067554443" target="_blank" rel="nofollow">5067554443</a> 9.4012946979 Si 5.1441421200 4.6839056498 9.5929570832 O 5.1504752948 1.1351640314 9.<a href="tel:(248)%20573-0410" value="+12485730410" target="_blank" rel="nofollow">2485730410</a> O 7.7569502782 1.2663799887 9.<a href="tel:(478)%20692-7189" value="+14786927189" target="_blank" rel="nofollow">4786927189</a> Si 6.4512813548 6.<a href="tel:(518)%20927-4958" value="+15189274958" target="_blank" rel="nofollow">5189274958</a> 5.2237888900 Si 9.3115993328 6.0463065346 3.<a href="tel:(937)%20533-5741" value="+19375335741" target="_blank" rel="nofollow">9375335741</a> O 5.<a href="tel:(680)%20326-2812" value="+16803262812" target="_blank" rel="nofollow">6803262812</a> 5.2221590949 4.6856986549 Si 4.9840432668 9.1903545424 4.2924078131 O 5.5938407987 7.<a href="tel:(801)%20427-9538" value="+18014279538" target="_blank" rel="nofollow">8014279538</a> 4.8006801089 O 7.9330633460 6.<a href="tel:(539)%20953-6968" value="+15399536968" target="_blank" rel="nofollow">5399536968</a> 4.5989225537 O 7.9118825374 7.5476872460 8.<a href="tel:(847)%20869-2562" value="+18478692562" target="_blank" rel="nofollow">8478692562</a> Si 6.4613240569 7.1534197148 8.2858208905 Si 9.4995036873 7.7563524417 8.7527939165 O 5.<a href="tel:(828)%20995-9156" value="+18289959156" target="_blank" rel="nofollow">8289959156</a> 6.1070268707 9.3234506615 O 5.5378138826 8.<a href="tel:(475)%20700-3887" value="+14757003887" target="_blank" rel="nofollow">4757003887</a> 8.1819820998 O 6.5661104574 6.4615582121 6.<a href="tel:(832)%20963-6201" value="+18329636201" target="_blank" rel="nofollow">8329636201</a> O 9.7886737380 9.<a href="tel:(318)%20920-4480" value="+13189204480" target="_blank" rel="nofollow">3189204480</a> 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 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