<div style="line-height:1.7;color:#000000;font-size:14px;font-family:Arial"><div>Dear All, </div><div><br></div><div>I found if I turn off the DFTD3 correction, it will be normal. The energy changes as below,</div><div><div>ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -30768.469935785898997</div><div>ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -30768.573770024817350</div><div>ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -30768.600353285230085</div><div>ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -30768.600474690971168</div><div>ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -30768.600475166840624</div><div>ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -30768.600478925312927</div></div><div><br></div><div>Is the DFTD3 has problem or others?</div><div><br></div><div>Jianfeng</div><br><br><br><br><div style="position:relative;zoom:1"></div><div id="divNeteaseMailCard"></div><br>At 2015-10-11 15:13:12, "車秀桁" <jj...@163.com> wrote:<br> <blockquote id="isReplyContent" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid"><div style="line-height:1.7;color:#000000;font-size:14px;font-family:Arial"><div>Dear All,</div><div><br></div><div>I am using CP2K to optimize the cell of Pt metal. The input is as below,</div><div><div> &GLOBAL</div><div> PRINT_LEVEL LOW</div><div> PROJECT_NAME Pt</div><div> RUN_TYPE CELL_OPT</div><div> &END GLOBAL</div><div> &MOTION</div><div> &CELL_OPT</div><div> OPTIMIZER BFGS</div><div> KEEP_SYMMETRY T</div><div> &END CELL_OPT</div><div> &END MOTION</div><div> &FORCE_EVAL</div><div> METHOD QS</div><div> STRESS_TENSOR ANALYTICAL</div><div> &DFT</div><div> &SCF</div><div> MAX_SCF 50</div><div> EPS_SCF 9.9999999999999995E-10</div><div> CHOLESKY INVERSE</div><div> ADDED_MOS 500</div><div> &MIXING</div><div> METHOD BROYDEN_MIXING</div><div> ALPHA 0.1</div><div> BETA 0.7</div><div> NBROYDEN 8</div><div> &END</div><div> &SMEAR ON</div><div> METHOD FERMI_DIRAC</div><div> ELECTRONIC_TEMPERATURE [K] 100</div><div> &END SMEAR</div><div> &DIAGONALIZATION T</div><div> &END DIAGONALIZATION</div><div> &END SCF</div><div> &QS</div><div> METHOD GPW</div><div> EPS_DEFAULT 1.0E-12</div><div> EXTRAPOLATION USE_GUESS</div><div> &END QS</div><div> &MGRID</div><div> CUTOFF 4.0000000000000000E+02</div><div> &END MGRID</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 NO_SHORTCUT</div><div> &PBE T</div><div> &END PBE</div><div> &END XC_FUNCTIONAL</div><div> &VDW_POTENTIAL</div><div> POTENTIAL_TYPE PAIR_POTENTIAL</div><div> &PAIR_POTENTIAL</div><div> R_CUTOFF 9.0000000000000000E+00</div><div> TYPE DFTD3</div><div> PARAMETER_FILE_NAME /lustre/home/jiajf/cp2k/dftd3.dat</div><div> REFERENCE_FUNCTIONAL PBE</div><div> EPS_CN 9.9999999999999995E-07</div><div> CALCULATE_C9_TERM T</div><div> REFERENCE_C9_TERM T</div><div> LONG_RANGE_CORRECTION T</div><div> VERBOSE_OUTPUT F</div><div> &END PAIR_POTENTIAL</div><div> &END VDW_POTENTIAL</div><div> &END XC</div><div> &POISSON</div><div> POISSON_SOLVER PERIODIC</div><div> PERIODIC XYZ</div><div> &END POISSON</div><div> &END DFT</div><div> &SUBSYS</div><div> &CELL</div><div> A 3.9239 0.0000000000000000E+00 0.0000000000000000E+00</div><div> B 0.0000000000000000E+00 3.9239 0.0000000000000000E+00</div><div> C 0.0000000000000000E+00 0.0000000000000000E+00 3.9239</div><div> PERIODIC XYZ</div><div> SYMMETRY CUBIC</div><div> MULTIPLE_UNIT_CELL 4 4 4</div><div> &END CELL</div><div> &COORD</div><div>Pt 0.0000 0.0000 0.0000</div><div>Pt 0.0000 1.9620 1.9620</div><div>Pt 1.9620 0.0000 1.9620</div><div>Pt 1.9620 1.9620 0.0000</div><div> &END COORD</div><div> &KIND Pt</div><div> BASIS_SET DZVP-MOLOPT-SR-GTH</div><div> POTENTIAL GTH-PBE-q18</div><div> &END KIND</div><div> &TOPOLOGY</div><div> MULTIPLE_UNIT_CELL 4 4 4</div><div> &END TOPOLOGY</div><div> &END SUBSYS</div><div> &END FORCE_EVAL</div></div><div><br></div><div>It can achieve covegence smoothly after about 8 SCF-cycles. However, I found the energies from each SCF-cycle were below,</div><div><div>ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -30774.690068596093624</div><div>ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -30774.474988016871066</div><div>ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -30773.785173646669136</div><div>ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -30772.813279130394221</div><div>ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -30772.382090925824741</div><div>ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -30772.370917807555088</div><div>ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -30772.370406719932362</div><div>ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -30772.370389366384188</div></div><div><br></div><div>It is clearly that the optimzed cell has higher energy than the original cell. It is out of my understanding. Anyone can help?</div><div><br></div><div>Jianfeng Jia</div><div><br></div></div><br><br><span title="neteasefooter"><p> </p></span> <p></p> -- <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 href="mailto:cp2k+uns...@googlegroups.com">cp2k+uns...@googlegroups.com</a>.<br> To post to this group, send email to <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>.<br> Visit this group at <a href="http://groups.google.com/group/cp2k">http://groups.google.com/group/cp2k</a>.<br> For more options, visit <a href="https://groups.google.com/d/optout">https://groups.google.com/d/optout</a>.<br> </blockquote></div><br><br><span title="neteasefooter"><p> </p></span>