<div dir="ltr">Dear Chris,<div><br></div><div>the behaviour that you are observing is due to the mixing of the density in reciprocal space.</div><div><br></div><div>ciao</div><div>Marcella</div><div><br><br>Il giorno venerdì 10 gennaio 2014 06:57:49 UTC+1, Chris E ha scritto:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Dear All,<div><br></div><div>Running single point energy calculations for Pt55 on a silica surface (322 atoms total) I observed non-variational energies during the SCF run:</div><div><br></div><div><div> 57 Broy./Diag. 0.10E+00 8.3 0.00000170 -6610.1017613393 -1.67E-04</div><div> 58 Broy./Diag. 0.10E+00 8.0 0.00000111 -6610.1017113614 5.00E-05</div><div> 59 Broy./Diag. 0.10E+00 7.5 0.00000361 -6610.1015545569 1.57E-04</div><div> 60 Broy./Diag. 0.10E+00 7.7 0.00000111 -6610.1012507621 3.04E-04</div><div> 61 Broy./Diag. 0.10E+00 7.8 0.00000045 -6610.1010715721 1.79E-04</div><div><br></div><div> *** SCF run converged in 61 steps ***</div></div><div> </div><div>Notice that the energy is actually going up for the final steps prior to convergence. My input script is below. I am nervous to move forward with my production simulations with this occurring. Is this something specific to CP2K or should I be worried? And if so, is there something in my input causing this?</div><div><br></div><div>Any help is appreciated. </div><div><br></div><div>Thanks,</div><div><br></div><div>Chris</div><div><br></div><div>Input script:</div><div><div>&FORCE_EVAL</div><div> METHOD QS</div><div> &DFT</div><div> &MGRID</div><div> CUTOFF 350</div><div> NGRIDS 5</div><div> &END MGRID</div><div> &QS</div><div> EPS_DEFAULT 1.0E-12</div><div> MAP_CONSISTENT</div><div> &END QS</div><div> &SCF</div><div> SCF_GUESS RESTART</div><div> EPS_SCF 5.0E-7</div><div> MAX_SCF 500</div><div> ADDED_MOS 500</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> &MIXING</div><div> METHOD BROYDEN_MIXING</div><div> ALPHA 0.1</div><div> BETA 1.5</div><div> NBROYDEN 8</div><div> &END</div><div> &PRINT</div><div> &RESTART</div><div> &EACH</div><div> QS_SCF 50</div><div> &END</div><div> ADD_LAST NUMERIC</div><div> &END</div><div> &END</div><div> &END SCF</div><div> &XC</div><div> DENSITY_CUTOFF 1.0000000000000000E-10</div><div> GRADIENT_CUTOFF 1.0000000000000000E-10</div><div> TAU_CUTOFF 1.0000000000000000E-10</div><div> &XC_FUNCTIONAL PBE</div><div> &PBE</div><div> PARAMETRIZATION REVPBE </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> &END DFT</div><div> &SUBSYS</div><div> &CELL</div><div> ABC 23.742 18.2761 38</div><div> PERIODIC XYZ</div><div> &END CELL</div><div> &TOPOLOGY</div><div> COORD_FILE_NAME ./geo.xyz</div><div> COORDINATE XYZ</div><div> CONNECTIVITY OFF</div><div> &END TOPOLOGY</div><div> &KIND Si</div><div> BASIS_SET DZVP-MOLOPT-SR-GTH-q4</div><div> POTENTIAL GTH-PBE-q4</div><div> &BASIS</div><div> 1</div><div> 2 0 2 4 2 2 1</div><div> 1.256767641387 0.227718466600 -1.025748084300 0.067776267500 0.099785628800 0.159026680300</div><div> 0.506394122478 -0.024323599300 0.694283033300 -0.213716770200 -0.411985229800 0.392330436800</div><div> 0.238883845662 -0.558639778900 0.058162561600 -0.409893726600 -0.057183126300 0.393085151800</div><div> 0.087336883836 -0.207272502200 -0.258181009000 -0.353922302700 0.700307869400 0.550337119000</div><div> &END BASIS</div><div> &POTENTIAL</div><div> 2 2</div><div> 0.44000000 1 -6.26928833</div><div> 2</div><div> 0.43563383 2 8.95174150 -2.70627082</div><div> 3.49378060</div><div> 0.49794218 1 2.43127673</div><div> &END POTENTIAL</div><div> &END KIND</div><div> &KIND O</div><div> BASIS_SET DZVP-MOLOPT-SR-GTH-q6</div><div> POTENTIAL GTH-PBE-q6</div><div> &BASIS</div><div> 1</div><div> 2 0 2 5 2 2 1</div><div> 10.389228018317 0.126240722900 0.069215797900 -0.061302037200 -0.026862701100 0.029845227500</div><div> 3.849621072005 0.139933704300 0.115634538900 -0.190087511700 -0.006283021000 0.060939733900</div><div> 1.388401188741 -0.434348231700 -0.322839719400 -0.377726982800 -0.224839187800 0.732321580100</div><div> 0.496955043655 -0.852791790900 -0.095944016600 -0.454266086000 0.380324658600 0.893564918400</div><div> 0.162491615040 -0.242351537800 1.102830348700 -0.257388983000 1.054102919900 0.152954188700</div><div> &END BASIS</div><div> &POTENTIAL</div><div> 2 4</div><div> 0.24455430 2 -16.66721480 2.48731132</div><div> 2</div><div> 0.22095592 1 18.33745811</div><div> 0.21133247 0</div><div> &END POTENTIAL</div><div> &END KIND</div><div> &KIND H</div><div> BASIS_SET DZVP-MOLOPT-SR-GTH-q1</div><div> POTENTIAL GTH-PBE-q1</div><div> &BASIS</div><div> 1</div><div> 2 0 1 5 2 1</div><div> 10.068468228533 -0.033917444900 0.059193775500 0.009905134400</div><div> 2.680222868089 -0.122202212100 0.843318328900 0.122449566500</div><div> 0.791501539122 -0.443818861200 -1.155707115500 0.477183240900</div><div> 0.239116150487 -0.453182186600 0.049479621200 0.547919678200</div><div> 0.082193184441 -0.131612861500 0.522708738000 0.869031854000</div><div> &END BASIS</div><div> &POTENTIAL</div><div> 1</div><div> 0.20000000 2 -4.17890044 0.72446331</div><div> 0</div><div> &END POTENTIAL</div><div> &END KIND</div><div> &KIND Pt</div><div> BASIS_SET DZVP-MOLOPT-SR-GTH-q18</div><div> POTENTIAL GTH-PBE-q18</div><div> &BASIS</div><div> 1</div><div> 2 0 3 6 3 2 2 1</div><div> 3.630667770866 -0.159789658749 -0.051717884453 0.306450339788 0.538256464339 -0.065391881766 -0.235370873672 0.116835554957 0.047374313928</div><div> 3.114659085953 0.706153230701 0.409305333723 -0.004265278861 -0.272066595039 0.095535920231 0.216340904150 -0.069230936472 -0.086321928611</div><div> 1.999980602577 -0.571771619750 -0.410633416904 -0.325808096224 -0.529494089441 -0.142896827794 0.129334517594 -0.143174497742 -0.045559578405</div><div> 0.885339761910 -0.081706194543 -0.389005427246 2.249070845144 -0.778436218941 -0.282985948216 0.364806321954 -0.296713078924 -0.269438595683</div><div> 0.330796251617 -0.114509254013 0.079357268588 -3.545365684090 -0.160188783181 0.355152674354 0.322200075207 -0.091262909891 -0.826716259834</div><div> 0.105770091411 -0.422769859471 0.768211167014 1.739828578507 0.009487463222 1.072406293162 0.101113260398 0.921513114926 0.798799196421</div><div> &END BASIS</div><div> &POTENTIAL</div><div> 3 6 9</div><div> 0.50000000 2 8.81432324 -0.29250943</div><div> 3</div><div> 0.29800221 3 -5.96838498 24.21289966 -13.78967932</div><div> -53.68763413 35.60479890</div><div> -28.26043301</div><div> 0.36017182 3 -6.66865904 7.17065922 0.76690370</div><div> -7.20766072 -1.81482538</div><div> 1.28980604</div><div> 0.34053206 2 -8.58990455 9.41012200</div><div> -10.67007542</div><div> &END POTENTIAL</div><div> &END KIND</div><div> &END SUBSYS</div><div>&END FORCE_EVAL</div><div>&GLOBAL</div><div> PROJECT Pt_cp2k-out #Project name (i.e., filename starts with..)</div><div> RUN_TYPE ENERGY_FORCE</div><div> PRINT_LEVEL LOW</div><div>&END GLOBAL</div></div><div><br></div></div></blockquote></div></div>