<div dir="ltr">Hi all,<div> </div><div>I got similar problem as Geng, but my calculation is pure DFT energy evaluation.</div><div>During the SCF run, the polarisation energy abruptly jumped up to a positive value and the SCF convergence jumped down at certain convergence level .</div><div>Then the polarisation energy always stayed positive until the SCF run converged.</div><div> </div><div>Here are my input file (.inp) and reduced output file (.out, grep 'Diag.' and 'Polarisation energy' then paste) .</div><div>My molecular structure (optimized.dat) was obtained by performing GEO_OPT in vacuum.</div><div> </div><div>Further increasing the MGRID CUTOFF, EPS_SCF in SCCS section, simulation box size, and decreasing CUTOFFs in XC section do not change the converged energy.</div><div>Since the converged polarisation energy is always positive, I still wonder how may I improve my input file?</div><div> </div><div>I appreciate any response to this problem.</div><div>Thank you very much</div><div>Best regards</div><div>Tzu-Yao</div><div> </div><div> Matthias Krack於 2020年1月7日星期二 UTC+1下午7時40分51秒寫道：<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"> <div lang="EN-US" link="blue" vlink="purple"> <div> Hi Geng Such fluctuations are usually caused by numerical noise. A larger cutoff, e.g. 800 instead of 400Ry, will most likely resolve that issue. HTH Matthias From: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="3XBJuk4SCAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c...@googlegroups.com</a> <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="3XBJuk4SCAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c...@googlegroups.com</a>> On Behalf Of Geng Sun Sent: Dienstag, 31. Dezember 2019 18:26 To: cp2k <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="3XBJuk4SCAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c...@googlegroups.com</a>> Subject: [CP2K:12697] energy jump in SCCS <div> <div> Dear CP2K users, </div> <div> </div> <div> I am trying to use the SCCS solvent model to optimize a H2O molecule in solvent and calculate the solvation energy. </div> <div> I found that during the structure optimization, the total energy jumps up almost 3 eV, but the structure of H2O still looks good. </div> <div> Finally, with the energy obtained in solvent ( -17.07615353442375 a.u.) and energy in vacuum (-17.22203206260123), the solvation energy is positive. </div> <div> Therefore, there must be something wrong in the calculations, but I can not figure it out. </div> <div> </div> <div> </div> <div> grep "Total energy:" cp2k.out gives: </div> <div> </div> <div> <div style="border:solid #bbbbbb 1.0pt;padding:0cm 0cm 0cm 0cm"> <div> Total energy: -17.22994560779211 Total energy: -17.23016218028583 Total energy: -17.23052945533816 Total energy: -17.23057483762070 Total energy: -17.23059795728501 Total energy: -17.23061684603447 Total energy: -17.23062875959604 Total energy: -17.23063230147527 Total energy: -17.23063606787884 Total energy: -17.23458599053544 Total energy: -17.07789974445440 Total energy: -17.23050622895307 Total energy: -17.23059409756609 Total energy: -17.23153569898144 Total energy: -17.23062905094530 Total energy: -17.23063896643257 Total energy: -17.06258564479369 Total energy: -17.23061553671926 Total energy: -17.23064419320881 Total energy: -17.23017384159302 Total energy: -17.09997174618866 Total energy: -17.23053249119082 Total energy: -17.23061888501270 Total energy: -17.23062632201262 Total energy: -17.10641501376824 Total energy: -17.23063629047595 Total energy: -17.23099984646603 Total energy: -17.11100171504137 Total energy: -17.10215507558170 Total energy: -17.13946950681089 Total energy: -17.05320236101690 Total energy: -17.23214150951693 Total energy: -17.14172122406513 Total energy: -17.05319840556444 Total energy: -17.06170695684858 Total energy: -17.11231720859150 Total energy: -17.07455263629729 Total energy: -17.07623660559768 Total energy: -17.07963295606425 Total energy: -17.07859069368490 Total energy: -17.07694563368373 Total energy: -17.07637515123947 Total energy: -17.07632103460653 Total energy: -17.07605114342309 Total energy: -17.07615353442375 </div> </div> </div> <div> Here is the input file: </div> <div> <div style="border:solid #bbbbbb 1.0pt;padding:0cm 0cm 0cm 0cm"> <div> &FORCE_EVAL &DFT UKS BASIS_SET_FILE_NAME BASIS_MOLOPT_UCL BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 400 COMMENSURATE &END MGRID &QS EXTRAPOLATION PS EXTRAPOLATION_ORDER 3 EPS_DEFAULT 1.0E-12 MAP_CONSISTENT T &END QS &PRINT &SCCS ON &EACH QS_SCF 1 &END EACH &END SCCS &END PRINT &SCCS ALPHA [N*m^-1] 0.02 GAMMA [mN/m] 0.0 BETA [GPa] -0.08 DELTA_RHO 2.0E-5 DERIVATIVE_METHOD CD5 DIELECTRIC_CONSTANT 6.02 EPS_SCCS 1.0E-10 EPS_SCF 0.03 MAX_ITER 100 METHOD Andreussi MIXING 0.6 &ANDREUSSI RHO_MAX 0.003 RHO_MIN 0.0003 &END ANDREUSSI &END SCCS &SCF EPS_SCF 1.0E-7 MAX_SCF 31 SCF_GUESS RESTART &OT ENERGY_GAP 0.002 LINESEARCH 2PNT PRECONDITIONER FULL_ALL MINIMIZER DIIS &END OT &OUTER_SCF EPS_SCF 1.0E-7 MAX_SCF 20 &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &KIND H BASIS_SET TZVP-MOLOPT-GTH POTENTIAL GTH-PBE-q1 &END KIND &KIND O BASIS_SET TZVP-MOLOPT-GTH POTENTIAL GTH-PBE-q6 &END KIND &COORD O 7.424704500000000706e+00 9.621645000000000891e+00 1.106072519999999848e+01 H 7.912573799999999657e+00 1.000790999999999897e+01 1.180680414000000056e+01 H 6.473416799999999860e+00 9.760409999999998476e+00 1.119866495999999856e+01 &END COORD &CELL PERIODIC XYZ A 1.641000000000000014e+01 0.000000000000000000e+00 0.000000000000000000e+00 B 0.000000000000000000e+00 1.650000000000000000e+01 0.000000000000000000e+00 C 0.000000000000000000e+00 0.000000000000000000e+00 1.824599999999999866e+01 &END CELL &END SUBSYS &PRINT &FORCES ON LOG_PRINT_KEY T &END FORCES &END PRINT &END FORCE_EVAL </div> </div> </div> <div> I greatly appreciate any suggestions on fixing this. </div> <div> </div> <div> Thank you very much. </div> <div> Best Regards, </div> <div> </div> <div> Geng </div> <div> </div> </div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. 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