<html xmlns:v="urn:schemas-microsoft-com:vml" xmlns:o="urn:schemas-microsoft-com:office:office" xmlns:w="urn:schemas-microsoft-com:office:word" xmlns:m="http://schemas.microsoft.com/office/2004/12/omml" xmlns="http://www.w3.org/TR/REC-html40"> <head> <meta http-equiv="Content-Type" content="text/html; charset=utf-8"> <meta name="Generator" content="Microsoft Word 15 (filtered medium)"> <style></style> </head> <body lang="EN-US" link="blue" vlink="purple"> <div class="WordSection1"> Hi Geng<o:p></o:p> <o:p> </o:p> Such fluctuations are usually caused by numerical noise. A larger cutoff, e.g. 800 instead of 400Ry, will most likely resolve that issue.<o:p></o:p> <o:p> </o:p> HTH<o:p></o:p> <o:p> </o:p> Matthias <o:p></o:p> <o:p> </o:p> From: cp...@googlegroups.com <...@googlegroups.com> On Behalf Of Geng Sun Sent: Dienstag, 31. Dezember 2019 18:26 To: cp2k <...@googlegroups.com> Subject: [CP2K:12697] energy jump in SCCS<o:p></o:p> <o:p> </o:p> <div> <div> Dear CP2K users,<o:p></o:p> </div> <div> <o:p> </o:p> </div> <div> I am trying to use the SCCS solvent model to optimize a H2O molecule in solvent and calculate the solvation energy.<o:p></o:p> </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.<o:p></o:p> </div> <div> Finally, with the energy obtained in solvent ( -17.07615353442375 a.u.) and energy in vacuum (-17.22203206260123), the solvation energy is positive.<o:p></o:p> </div> <div> Therefore, there must be something wrong in the calculations, but I can not figure it out.<o:p></o:p> </div> <div> <o:p> </o:p> </div> <div> <o:p> </o:p> </div> <div> grep "Total energy:" cp2k.out gives:<o:p></o:p> </div> <div> <o:p> </o:p> </div> <div> <div style="border:solid #BBBBBB 1.0pt;padding:0cm 0cm 0cm 0cm;overflow-wrap: break-word"> <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<o:p></o:p> </div> </div> <o:p> </o:p> </div> <div> Here is the input file:<o:p></o:p> </div> <div> <div style="border:solid #BBBBBB 1.0pt;padding:0cm 0cm 0cm 0cm;overflow-wrap: break-word"> <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<o:p></o:p> </div> </div> <o:p> </o:p> </div> <div> I greatly appreciate any suggestions on fixing this. <o:p></o:p> </div> <div> <o:p> </o:p> </div> <div> Thank you very much.<o:p></o:p> </div> <div> Best Regards,<o:p></o:p> </div> <div> <o:p> </o:p> </div> <div> Geng<o:p></o:p> </div> <div> <o:p> </o:p> </div> </div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. 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