Dear CP2K users,<div> 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,</div><div> </div><div>Greetings,</div><div>Yongnian, Qi</div><div><br></div><div><br></div><div>@SET project silica<br>@SET lib /home/yunai/M/E/SW/abInitio/cp2k/data/<br>&FORCE_EVAL<br> METHOD Quickstep<br> &DFT<br> BASIS_SET_FILE_NAME ${lib}EMSL_BASIS_SETS<br> POTENTIAL_FILE_NAME ${lib}POTENTIAL<br> &POISSON<br> PERIODIC XYZ<br> &END POISSON<br> &MGRID<br> CUTOFF 800<br> REL_CUTOFF 70<br> NGRIDS 4<br> &END MGRID<br> &QS<br> METHOD GAPW<br> EPS_DEFAULT 1.0E-10<br> EXTRAPOLATION ASPC<br> EXTRAPOLATION_ORDER 3<br> &END QS<br> &SCF<br> SCF_GUESS ATOMIC #ATOMIC<br> EPS_SCF 1.0E-6<br> MAX_SCF 100<br> &SMEAR ON<br> METHOD FERMI_DIRAC<br> ELECTRONIC_TEMPERATURE [K] 300<br> &END SMEAR<br> ADDED_MOS 100<br> &DIAGONALIZATION ON<br> ALGORITHM STANDARD<br> &END DIAGONALIZATION<br> &MIXING ON<br> METHOD BROYDEN_MIXING<br> ALPHA 0.4<br> # BETA 0.5<br> NBROYDEN 8<br> &END MIXING<br> &END SCF<br><br> &XC<br> &XC_FUNCTIONAL BLYP<br> &END XC_FUNCTIONAL<br> &END XC<br> &END DFT<br> &SUBSYS<br> &KIND Si<br> ELEMENT Si<br> BASIS_SET 6-31G**<br> POTENTIAL ALL<br> &END KIND<br> &KIND O<br> ELEMENT O<br> BASIS_SET 6-31G**<br> POTENTIAL ALL<br> &END KIND<br> &CELL<br> SYMMETRY CUBIC<br> A 9.7455633333 0.0 0.0<br> B 0.0 9.7455633333 0.0<br> C 0.0 0.0 9.7455633333<br> PERIODIC XYZ<br> &END CELL<br> &COORD<br> O 2.7623936770 1.1137089509 1.6066876713<br> O 0.7356406653 2.1620228603 3.0361303865<br> Si 1.5304329216 2.1663388392 1.6201749328<br> O 2.1611027748 3.6247590288 1.3778772374<br> O 0.4771825457 1.8728089580 0.4439819695<br> Si 3.1116787748 4.7328010726 2.0595450356<br> O 3.3398644261 4.4458724425 3.6352291657<br> O 0.1270867544 3.0550850906 5.4393291440<br> O 3.9419645493 3.7984593035 6.0724237956<br> O 1.8125652629 1.1555188032 6.0587535735<br> Si 4.5749371264 4.0562467406 4.6150432346<br> O 4.2209518137 0.2024218305 5.5072125827<br> O 1.7606021213 3.4293517879 7.4747736997<br> O -0.2393841186 1.7614657701 7.6464234290<br> Si 0.8870879147 2.3400853460 6.6579592354<br> Si 3.0276193444 4.4076720098 7.2613483139<br> O 3.8937667585 4.4469244314 8.6068027497<br> O 2.3541934146 6.1404600110 1.8909536216<br> O -0.1510841561 6.9275503716 2.6199882599<br> Si 1.0903689604 7.0981208036 1.6067500379<br> O 1.6183890189 8.6032946232 1.8211843582<br> O 0.5527082293 6.8724776780 0.0998574069<br> Si 3.0746197814 9.2866247259 1.7850569966<br> O 3.9093635388 8.9469248092 3.1131160577<br> O 4.5738417203 4.7157916949 1.3637765344<br> O 3.9413455061 8.7662272645 0.5161904160<br> O 0.7909354039 6.2243201162 4.9819467535<br> O 2.2150485098 8.2938588799 5.8645698984<br> Si 1.4534705265 6.9268570999 6.2712148148<br> O 2.5449034946 5.9204147174 6.9208632358<br> O 0.2612757810 7.2891739574 7.2994708402<br> Si 4.4742182203 9.4566496378 8.8987446776<br> O 3.2043255332 9.6942893869 7.9237510834<br> Si 2.8563965372 9.7060931753 6.3395469239<br> O 6.2715397969 1.9820633297 1.7619455845<br> Si 6.3716860047 1.9672415320 0.1580264828<br> O 6.2313329977 0.3313026593 3.7874773722<br> Si 9.3906054025 2.9813537251 3.9078255520<br> O 5.3214660859 2.7416025592 4.0803483450<br> O 7.9461117570 2.2832099838 3.7987331647<br> Si 6.4602662916 1.8680222375 3.3520889825<br> O 9.2536741476 4.5149786180 3.4110977981<br> Si 9.3149559538 1.1133731944 9.1066267486<br> O 6.2481184898 3.5067554443 9.4012946979<br> Si 5.1441421200 4.6839056498 9.5929570832<br> O 5.1504752948 1.1351640314 9.2485730410<br> O 7.7569502782 1.2663799887 9.4786927189<br> Si 6.4512813548 6.5189274958 5.2237888900<br> Si 9.3115993328 6.0463065346 3.9375335741<br> O 5.6803262812 5.2221590949 4.6856986549<br> Si 4.9840432668 9.1903545424 4.2924078131<br> O 5.5938407987 7.8014279538 4.8006801089<br> O 7.9330633460 6.5399536968 4.5989225537<br> O 7.9118825374 7.5476872460 8.8478692562<br> Si 6.4613240569 7.1534197148 8.2858208905<br> Si 9.4995036873 7.7563524417 8.7527939165<br> O 5.8289959156 6.1070268707 9.3234506615<br> O 5.5378138826 8.4757003887 8.1819820998<br> O 6.5661104574 6.4615582121 6.8329636201<br> O 9.7886737380 9.3189204480 9.0335420807<br> &END COORD<br> &END SUBSYS<br>&END FORCE_EVAL<br>&GLOBAL<br> PROJECT silica<br> RUN_TYPE ENERGY<br> PRINT_LEVEL MEDIUM<br>&END GLOBAL<br><img alt="cutoff.png" data-iml="151319" width="534px" height="401px" src="cid:fb7b00f9-dd13-4286-bd22-7a3a2aaf1141"><br></div>
<p></p>
-- <br />
You received this message because you are subscribed to the Google Groups "cp2k" group.<br />
To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br />
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/ba197827-6cbb-4ab1-bb3e-ed3d8b0baa13n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/ba197827-6cbb-4ab1-bb3e-ed3d8b0baa13n%40googlegroups.com</a>.<br />