<div style="line-height:1.7;color:#000000;font-size:14px;font-family:Arial"><div>The lattice parameter of fcc Pt were obtained from reference (<a href="https://chemistry.osu.edu/~woodward/ch754/str_cp.htm">https://chemistry.osu.edu/~woodward/ch754/str_cp.htm</a>;) which should be experimental value.</div><div><br></div><div><br></div><div>Jianfeng</div><br>At 2015-10-19 13:09:01, "Babu" <mp...@gmail.com> wrote:<br> <blockquote id="isReplyContent" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid"><div dir="ltr">hi, <span style="color: rgb(0, 0, 0); font-family: Arial; font-size: 14px; line-height: 23.7999992370605px;">Jianfeng Jia</span>,<div><br></div><div>Can you please describe how you define</div><div><span style="color: rgb(0, 0, 0); font-family: Arial; font-size: 14px; line-height: 23.7999992370605px;"> &CELL</span><div style="color: rgb(0, 0, 0); font-family: Arial; font-size: 14px; line-height: 23.7999992370605px;"> A 3.9239 0.0000000000000000E+00 0.0000000000000000E+00</div><div style="color: rgb(0, 0, 0); font-family: Arial; font-size: 14px; line-height: 23.7999992370605px;"> B 0.0000000000000000E+00 3.9239 0.0000000000000000E+00</div><div style="color: rgb(0, 0, 0); font-family: Arial; font-size: 14px; line-height: 23.7999992370605px;"> C 0.0000000000000000E+00 0.0000000000000000E+00 3.9239 these values for your pt atom.</div><br>On Sunday, 11 October 2015 12:44:08 UTC+5:30, jjf...@yahoo.com.cn wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><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.<wbr></wbr>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></blockquote></div></div>
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