<div dir="ltr"><div>Let Thomas' postdoc answer this question...</div><div><br></div><div><div>There is no way to determine the *best* ALPHA value. ALPHA mixes the electron density in the current iteration
with that from the preceding SCF iteration and generates the new density for the next iteration, so that the variation of
electron density during the SCF procedure becomes smooth and therefore
it leads convergence even for some *difficult* systems.</div><div><br></div><div>Xin</div><div><br></div></div>On Thursday, October 17, 2019 at 3:43:49 AM UTC+2, Pavlo Kostetskyy wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Dear Thomas, <div><br></div><div>Your suggestion worked and the calculation converged - thank you very much for the speedy reply! A quick follow up question regarding the ALPHA value - is there a systematic way to optimize it for quickest convergence, or is it a binary outcome of converged/not converged? Thank you again. </div><div><br>Best Regards,</div><div>Pavlo</div><div><br>On Wednesday, October 16, 2019 at 2:02:09 PM UTC-5, tkuehne wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div style="word-wrap:break-word">Dear Pavlo, <div><br></div><div>try to reduce MIXING@DFT/SCF and potentially also the mixing scheme. </div><div>BTW, EPS_SCF 1.0E-8, which corresponds to the maximum norm within </div><div>\Delta P when using diagonalization, is very tight. </div><div><br></div><div>Best, </div><div>Thomas</div><div><br></div><div><blockquote type="cite"><div>Am 16.10.2019 um 20:22 schrieb Pavlo Kostetskyy <<a rel="nofollow">ko...@gmail.com</a>>:</div><br><div><div dir="ltr">Dear Colleagues, <div><br></div><div>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><br>Thank you in advance for any input!</div><div>-Pavlo</div><div><br></div><div><div>&GLOBAL</div><div> PROJECT AFI</div><div> RUN_TYPE GEO_OPT</div><div> PRINT_LEVEL MEDIUM</div><div>&END GLOBAL</div><div>&FORCE_EVAL</div><div> METHOD QS</div><div> &DFT</div><div> BASIS_SET_FILE_NAME GTH_BASIS_SETS</div><div> POTENTIAL_FILE_NAME POTENTIAL</div><div> CHARGE 0</div><div> MULTIPLICITY 1</div><div> &MGRID</div><div> CUTOFF 500</div><div> REL_CUTOFF 60</div><div> NGRIDS 4</div><div> &END MGRID</div><div> &QS</div><div> EPS_DEFAULT 1.0E-14</div><div> MAP_CONSISTENT</div><div> &END QS</div><div> &SCF</div><div> SCF_GUESS ATOMIC</div><div> EPS_SCF 1.0E-8</div><div> MAX_SCF 500</div><div> ADDED_MOS 200</div><div> CHOLESKY INVERSE</div><div> &SMEAR ON</div><div> METHOD FERMI_DIRAC</div><div> ELECTRONIC_TEMPERATURE [K] 300</div><div> &END SMEAR</div><div> &DIAGONALIZATION</div><div> ALGORITHM STANDARD</div><div> &END DIAGONALIZATION</div><div> &END SCF</div><div> &XC</div><div> &XC_FUNCTIONAL PBE</div><div> &PBE</div><div> PARAMETRIZATION ORIG</div><div> &END PBE</div><div> &END XC_FUNCTIONAL</div><div> &VDW_POTENTIAL</div><div> DISPERSION_FUNCTIONAL PAIR_POTENTIAL</div><div> &PAIR_POTENTIAL</div><div> TYPE DFTD3</div><div> REFERENCE_FUNCTIONAL PBE</div><div> CALCULATE_C9_TERM .TRUE.</div><div> PARAMETER_FILE_NAME dftd3.dat</div><div> R_CUTOFF 15.0</div><div> VERBOSE_OUTPUT .TRUE.</div><div> &END PAIR_POTENTIAL</div><div> &END vdw_POTENTIAL</div><div> &END XC</div><div> &POISSON</div><div> POISSON_SOLVER PERIODIC </div><div> &END POISSON </div><div> &END DFT</div><div> &SUBSYS</div><div> &CELL</div><div> A 14.05700000 0.00000000 0.00000000</div><div> B -7.02874500 12.17414345 0.00000000</div><div> C 0.00000000 0.00000000 17.46000000</div><div> PERIODIC XYZ</div><div> &END CELL</div><div> &TOPOLOGY</div><div> COORD_FILE_NAME afi_supercell_2Al_anti_<wbr>higherer.xyz</div><div> COORDINATE XYZ</div><div> &END TOPOLOGY</div><div> &KIND Al</div><div> ELEMENT Al</div><div> BASIS_SET TZVP-GTH</div><div> POTENTIAL GTH-PBE-q3</div><div> &END KIND</div><div> &KIND Si</div><div> ELEMENT Si</div><div> BASIS_SET TZVP-GTH</div><div> POTENTIAL GTH-PBE-q4</div><div> &END KIND</div><div> &KIND O</div><div> ELEMENT O</div><div> BASIS_SET TZVP-GTH</div><div> POTENTIAL GTH-PBE-q6</div><div> &END KIND</div><div> &KIND Ni</div><div> ELEMENT Ni</div><div> BASIS_SET DZVP-MOLOPT-SR-GTH-q18</div><div> POTENTIAL GTH-PBE-q18</div><div> &END KIND</div><div>&END SUBSYS</div><div>&END FORCE_EVAL</div><div>&MOTION</div><div> &GEO_OPT<br></div><div> MAX_FORCE 0.0004</div><div> MAX_ITER 2000</div><div> OPTIMIZER BFGS</div><div> TYPE MINIMIZATION</div><div> &END GEO_OPT</div><div>&END MOTION</div><div><br></div><div>******************************<wbr>*****************************</div></div><div><br></div><div><div> SCF WAVEFUNCTION OPTIMIZATION</div><div><br></div><div> Step Update method Time Convergence Total energy Change</div><div> ------------------------------<wbr>------------------------------<wbr>------------------</div><div><br></div><div> Trace(PS): 784.0000000000</div><div> Electronic density on regular grids: -783.9999999995 0.0000000005</div><div> Core density on regular grids: 784.0000000000 -0.0000000000</div><div> Total charge density on r-space grids: 0.0000000005</div><div> Total charge density g-space grids: 0.0000000005</div><div><br></div><div> 1 P_Mix/Diag. 0.40E+00 2.1 8.22481733 -1901.7313217467 -1.90E+03</div><div><br></div><div> Trace(PS): 784.0000000000</div><div> Electronic density on regular grids: -783.9999999995 0.0000000005</div><div> Core density on regular grids: 784.0000000000 -0.0000000000</div><div> Total charge density on r-space grids: 0.0000000005</div><div> Total charge density g-space grids: 0.0000000005</div><div><br></div><div> 2 P_Mix/Diag. 0.40E+00 3.0 7.21038392 -1900.7645680671 9.67E-01</div><div><br></div><div> Trace(PS): 784.0000000000</div><div> Electronic density on regular grids: -783.9999999995 0.0000000005</div><div> Core density on regular grids: 784.0000000000 -0.0000000000</div><div> Total charge density on r-space grids: 0.0000000005</div><div> Total charge density g-space grids: 0.0000000005</div><div><br></div><div> 3 P_Mix/Diag. 0.40E+00 2.9 5.21542654 -1899.9828419152 7.82E-01</div><div><br></div><div> Trace(PS): 784.0000000000</div><div> Electronic density on regular grids: -783.9999999995 0.0000000005</div><div> Core density on regular grids: 784.0000000000 -0.0000000000</div><div> Total charge density on r-space grids: 0.0000000005</div><div> Total charge density g-space grids: 0.0000000005</div><div><br></div><div> 4 P_Mix/Diag. 0.40E+00 2.9 402.76710057 -1895.0291997541 4.95E+00</div><div><br></div><div> Trace(PS): 783.9999999999</div><div> Electronic density on regular grids: -783.9999999995 0.0000000005</div><div> Core density on regular grids: 784.0000000000 -0.0000000000</div><div> Total charge density on r-space grids: 0.0000000005</div><div> Total charge density g-space grids: 0.0000000005</div><div><br></div><div> 5 P_Mix/Diag. 0.40E+00 3.0 1907.73544022 -1877.8977759403 1.71E+01</div><div><br></div><div> Trace(PS): 783.9999999999</div><div> Electronic density on regular grids: -783.9999999995 0.0000000005</div><div> Core density on regular grids: 784.0000000000 -0.0000000000</div><div> Total charge density on r-space grids: 0.0000000005</div><div> Total charge density g-space grids: 0.0000000005</div><div><br></div><div> 6 P_Mix/Diag. 0.40E+00 3.7 2931.12581846 -1401.4996955435 4.76E+02</div><div><br></div><div> Trace(PS): 784.0000000000</div><div> Electronic density on regular grids: -783.9999999994 0.0000000006</div><div> Core density on regular grids: 784.0000000000 -0.0000000000</div><div> Total charge density on r-space grids: 0.0000000006</div><div> Total charge density g-space grids: 0.0000000006</div><div><br></div><div><br></div></div><div><br></div></div><div><br></div>
-- <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 rel="nofollow">c...@googlegroups.com</a>.<br>
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" rel="nofollow" target="_blank" onmousedown="this.href='https://groups.google.com/d/msgid/cp2k/03a16edc-76ef-4432-8944-285e98f5b92f%40googlegroups.com?utm_medium\x3demail\x26utm_source\x3dfooter';return true;" onclick="this.href='https://groups.google.com/d/msgid/cp2k/03a16edc-76ef-4432-8944-285e98f5b92f%40googlegroups.com?utm_medium\x3demail\x26utm_source\x3dfooter';return true;">https://groups.google.com/d/<wbr>msgid/cp2k/03a16edc-76ef-4432-<wbr>8944-285e98f5b92f%<wbr>40googlegroups.com</a>.<br>
</div></blockquote></div><br><div>
<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;word-wrap:break-word"><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;word-wrap:break-word"><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;word-wrap:break-word"><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style: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">==============================</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style: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">Thomas D. Kühne</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style: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">Dynamics of Condensed Matter</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style: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">Chair of Theoretical Chemistry</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style: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">University of Paderborn</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style: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">Warburger Str. 100</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style: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">D-33098 Paderborn</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style: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">Germany</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style: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"><a rel="nofollow">td...@mail.upb.de</a></div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style: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">+49/(0)5251/60-5726</div></div></div></div>
</div>
<br></div></blockquote></div></div></blockquote></div>