<html><head><meta http-equiv="Content-Type" content="text/html charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">Dear Pavlo, <div class=""><br class=""></div><div class="">try to reduce MIXING@DFT/SCF and potentially also the mixing scheme. </div><div class="">BTW, EPS_SCF 1.0E-8, which corresponds to the maximum norm within </div><div class="">\Delta P when using diagonalization, is very tight. </div><div class=""><br class=""></div><div class="">Best, </div><div class="">Thomas</div><div class=""><br class=""></div><div><blockquote type="cite" class=""><div class="">Am 16.10.2019 um 20:22 schrieb Pavlo Kostetskyy <<a href="mailto:koste...@gmail.com" class="">koste...@gmail.com</a>>:</div><br class="Apple-interchange-newline"><div class=""><div dir="ltr" class="">Dear Colleagues, <div class=""><br class=""></div><div class="">I am looking to converge a geometry optimization for Ni-exchanged zeolite system. The unit cell has been optimized without issues. Below is the input and relevant output. All following SCF steps only oscillate between positive and negative energies </div><div class=""><br class="">Thank you in advance for any input!</div><div class="">-Pavlo</div><div class=""><br class=""></div><div class=""><div class="">&GLOBAL</div><div class=""> PROJECT AFI</div><div class=""> RUN_TYPE GEO_OPT</div><div class=""> PRINT_LEVEL MEDIUM</div><div class="">&END GLOBAL</div><div class="">&FORCE_EVAL</div><div class=""> METHOD QS</div><div class=""> &DFT</div><div class=""> BASIS_SET_FILE_NAME GTH_BASIS_SETS</div><div class=""> POTENTIAL_FILE_NAME POTENTIAL</div><div class=""> CHARGE 0</div><div class=""> MULTIPLICITY 1</div><div class=""> &MGRID</div><div class=""> CUTOFF 500</div><div class=""> REL_CUTOFF 60</div><div class=""> NGRIDS 4</div><div class=""> &END MGRID</div><div class=""> &QS</div><div class=""> EPS_DEFAULT 1.0E-14</div><div class=""> MAP_CONSISTENT</div><div class=""> &END QS</div><div class=""> &SCF</div><div class=""> SCF_GUESS ATOMIC</div><div class=""> EPS_SCF 1.0E-8</div><div class=""> MAX_SCF 500</div><div class=""> ADDED_MOS 200</div><div class=""> CHOLESKY INVERSE</div><div class=""> &SMEAR ON</div><div class=""> METHOD FERMI_DIRAC</div><div class=""> ELECTRONIC_TEMPERATURE [K] 300</div><div class=""> &END SMEAR</div><div class=""> &DIAGONALIZATION</div><div class=""> ALGORITHM STANDARD</div><div class=""> &END DIAGONALIZATION</div><div class=""> &END SCF</div><div class=""> &XC</div><div class=""> &XC_FUNCTIONAL PBE</div><div class=""> &PBE</div><div class=""> PARAMETRIZATION ORIG</div><div class=""> &END PBE</div><div class=""> &END XC_FUNCTIONAL</div><div class=""> &VDW_POTENTIAL</div><div class=""> DISPERSION_FUNCTIONAL PAIR_POTENTIAL</div><div class=""> &PAIR_POTENTIAL</div><div class=""> TYPE DFTD3</div><div class=""> REFERENCE_FUNCTIONAL PBE</div><div class=""> CALCULATE_C9_TERM .TRUE.</div><div class=""> PARAMETER_FILE_NAME dftd3.dat</div><div class=""> R_CUTOFF 15.0</div><div class=""> VERBOSE_OUTPUT .TRUE.</div><div class=""> &END PAIR_POTENTIAL</div><div class=""> &END vdw_POTENTIAL</div><div class=""> &END XC</div><div class=""> &POISSON</div><div class=""> POISSON_SOLVER PERIODIC </div><div class=""> &END POISSON </div><div class=""> &END DFT</div><div class=""> &SUBSYS</div><div class=""> &CELL</div><div class=""> A 14.05700000 0.00000000 0.00000000</div><div class=""> B -7.02874500 12.17414345 0.00000000</div><div class=""> C 0.00000000 0.00000000 17.46000000</div><div class=""> PERIODIC XYZ</div><div class=""> &END CELL</div><div class=""> &TOPOLOGY</div><div class=""> COORD_FILE_NAME afi_supercell_2Al_anti_higherer.xyz</div><div class=""> COORDINATE XYZ</div><div class=""> &END TOPOLOGY</div><div class=""> &KIND Al</div><div class=""> ELEMENT Al</div><div class=""> BASIS_SET TZVP-GTH</div><div class=""> POTENTIAL GTH-PBE-q3</div><div class=""> &END KIND</div><div class=""> &KIND Si</div><div class=""> ELEMENT Si</div><div class=""> BASIS_SET TZVP-GTH</div><div class=""> POTENTIAL GTH-PBE-q4</div><div class=""> &END KIND</div><div class=""> &KIND O</div><div class=""> ELEMENT O</div><div class=""> BASIS_SET TZVP-GTH</div><div class=""> POTENTIAL GTH-PBE-q6</div><div class=""> &END KIND</div><div class=""> &KIND Ni</div><div class=""> ELEMENT Ni</div><div class=""> BASIS_SET DZVP-MOLOPT-SR-GTH-q18</div><div class=""> POTENTIAL GTH-PBE-q18</div><div class=""> &END KIND</div><div class="">&END SUBSYS</div><div class="">&END FORCE_EVAL</div><div class="">&MOTION</div><div class=""> &GEO_OPT<br class=""></div><div class=""> MAX_FORCE 0.0004</div><div class=""> MAX_ITER 2000</div><div class=""> OPTIMIZER BFGS</div><div class=""> TYPE MINIMIZATION</div><div class=""> &END GEO_OPT</div><div class="">&END MOTION</div><div class=""><br class=""></div><div class="">***********************************************************</div></div><div class=""><br class=""></div><div class=""><div class=""> SCF WAVEFUNCTION OPTIMIZATION</div><div class=""><br class=""></div><div class=""> Step Update method Time Convergence Total energy Change</div><div class=""> ------------------------------------------------------------------------------</div><div class=""><br class=""></div><div class=""> Trace(PS): 784.0000000000</div><div class=""> Electronic density on regular grids: -783.9999999995 0.0000000005</div><div class=""> Core density on regular grids: 784.0000000000 -0.0000000000</div><div class=""> Total charge density on r-space grids: 0.0000000005</div><div class=""> Total charge density g-space grids: 0.0000000005</div><div class=""><br class=""></div><div class=""> 1 P_Mix/Diag. 0.40E+00 2.1 8.22481733 -1901.7313217467 -1.90E+03</div><div class=""><br class=""></div><div class=""> Trace(PS): 784.0000000000</div><div class=""> Electronic density on regular grids: -783.9999999995 0.0000000005</div><div class=""> Core density on regular grids: 784.0000000000 -0.0000000000</div><div class=""> Total charge density on r-space grids: 0.0000000005</div><div class=""> Total charge density g-space grids: 0.0000000005</div><div class=""><br class=""></div><div class=""> 2 P_Mix/Diag. 0.40E+00 3.0 7.21038392 -1900.7645680671 9.67E-01</div><div class=""><br class=""></div><div class=""> Trace(PS): 784.0000000000</div><div class=""> Electronic density on regular grids: -783.9999999995 0.0000000005</div><div class=""> Core density on regular grids: 784.0000000000 -0.0000000000</div><div class=""> Total charge density on r-space grids: 0.0000000005</div><div class=""> Total charge density g-space grids: 0.0000000005</div><div class=""><br class=""></div><div class=""> 3 P_Mix/Diag. 0.40E+00 2.9 5.21542654 -1899.9828419152 7.82E-01</div><div class=""><br class=""></div><div class=""> Trace(PS): 784.0000000000</div><div class=""> Electronic density on regular grids: -783.9999999995 0.0000000005</div><div class=""> Core density on regular grids: 784.0000000000 -0.0000000000</div><div class=""> Total charge density on r-space grids: 0.0000000005</div><div class=""> Total charge density g-space grids: 0.0000000005</div><div class=""><br class=""></div><div class=""> 4 P_Mix/Diag. 0.40E+00 2.9 402.76710057 -1895.0291997541 4.95E+00</div><div class=""><br class=""></div><div class=""> Trace(PS): 783.9999999999</div><div class=""> Electronic density on regular grids: -783.9999999995 0.0000000005</div><div class=""> Core density on regular grids: 784.0000000000 -0.0000000000</div><div class=""> Total charge density on r-space grids: 0.0000000005</div><div class=""> Total charge density g-space grids: 0.0000000005</div><div class=""><br class=""></div><div class=""> 5 P_Mix/Diag. 0.40E+00 3.0 1907.73544022 -1877.8977759403 1.71E+01</div><div class=""><br class=""></div><div class=""> Trace(PS): 783.9999999999</div><div class=""> Electronic density on regular grids: -783.9999999995 0.0000000005</div><div class=""> Core density on regular grids: 784.0000000000 -0.0000000000</div><div class=""> Total charge density on r-space grids: 0.0000000005</div><div class=""> Total charge density g-space grids: 0.0000000005</div><div class=""><br class=""></div><div class=""> 6 P_Mix/Diag. 0.40E+00 3.7 2931.12581846 -1401.4996955435 4.76E+02</div><div class=""><br class=""></div><div class=""> Trace(PS): 784.0000000000</div><div class=""> Electronic density on regular grids: -783.9999999994 0.0000000006</div><div class=""> Core density on regular grids: 784.0000000000 -0.0000000000</div><div class=""> Total charge density on r-space grids: 0.0000000006</div><div class=""> Total charge density g-space grids: 0.0000000006</div><div class=""><br class=""></div><div class=""><br class=""></div></div><div class=""><br class=""></div></div><div class=""><br class="webkit-block-placeholder"></div> -- <br class=""> You received this message because you are subscribed to the Google Groups "cp2k" group.<br class=""> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp...@googlegroups.com" class="">cp...@googlegroups.com</a>.<br class=""> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/03a16edc-76ef-4432-8944-285e98f5b92f%40googlegroups.com?utm_medium=email&utm_source=footer" class="">https://groups.google.com/d/msgid/cp2k/03a16edc-76ef-4432-8944-285e98f5b92f%40googlegroups.com</a>.<br class=""> </div></blockquote></div><br class=""><div class=""> <div style="color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">==============================</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; 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Kühne</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">Dynamics of Condensed Matter</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">Chair of Theoretical Chemistry</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">University of Paderborn</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">Warburger Str. 100</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">D-33098 Paderborn</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">Germany</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class=""><a href="mailto:tdku...@mail.upb.de" class="">tdku...@mail.upb.de</a></div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">+49/(0)5251/60-5726</div></div></div></div> </div> <br class=""></body></html>