<div dir="ltr"><div><div><div><div><div><div>Hi,<br><br></div>I would not call it a jump in energy optimization. nothing to worry about it!!</div><div><br></div><div> You have to worry more about:<br><br></div>1) adsorption energy of H2O and its adsorption site (references : <span style="color:rgb(84,84,84);font-family:arial,sans-serif;line-height:18px">A. Michaelides probably</span> with cp2k people)</div><div><br></div>2) Did you reproduce correctly the Pt....O distance ? ( references: Peter Feibelman) <br><br></div>3) and more important is to see what's the contribution of the VDW energy on the absorption energy <br><br></div>4) a good test would be to do a separate calculation without and with DFT-D3 to see if the later is </div><div><br></div><div>accounting for the VDW energy . I am afraid because there was recent discussion about a possible bug of dependence of the DFT-D3 dispersion energy on the amount of vacuum in a slab calculation if I still remember well.</div><div><br></div><div>please have a look at this thread </div><br><a href="https://groups.google.com/forum/#!searchin/cp2k/dft-d3/cp2k/Ugh1WpUyU0s/NwnReV9u07sJ" target="_blank">https://groups.google.com/forum/#!searchin/cp2k/dft-d3/cp2k/Ugh1WpUyU0s/NwnReV9u07sJ</a><div><br><br>Best regards,</div><div>A. Kachmar<br><br></div><div class="gmail_extra"><br><div class="gmail_quote">On Sat, Nov 8, 2014 at 2:24 AM, jiabo le <span dir="ltr"><<a href="mailto:lejia...@163.com" target="_blank">lejia...@163.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">I am testing the system of Pt(111)-single H2O with supercell of 6 x 6, and the thickness is 5 layers, vacuum is 15 A, while I found this system can not be converged smoothly, some energy jumps appear in this process, like i = 61-62, corresponding to the whole Pt atoms oscillating in the XY plane, which has caused apparent absorption energy deviation from real value, I guess maybe my supercell is still not large enough for this test or some parameters in my input are not well-optimised. I have uploaded the structure file and attached the energy data and input below. Does anyone know the reason for this strange phenomenon?<div><br></div><div>Total Force_Eval Energy<br><div><div> i = 1, E = -21649.<a href="tel:9597644190" value="+19597644190" target="_blank">9597644190</a></div><div> i = 2, E = -21649.9864677120</div><div> i = 3, E = -21649.9980492493</div><div> i = 4, E = -21650.0005444941</div><div> i = 5, E = -21650.0016303839</div><div> i = 6, E = -21650.0023068849</div><div> i = 7, E = -21650.0031097710</div><div> i = 8, E = -21650.0024630152</div><div> i = 9, E = -21650.0045791308</div><div> i = 10, E = -21650.0051938689</div><div> i = 11, E = -21650.0059394875</div><div> i = 12, E = -21650.0061633136</div><div> i = 13, E = -21650.0044223890</div><div> i = 14, E = -21650.0066154602</div><div> i = 15, E = -21650.0067944171</div><div> i = 16, E = -21650.0069242941</div><div> i = 17, E = -21650.0070368238</div><div> i = 18, E = -21650.0072816285</div><div> i = 19, E = -21650.0077362287</div><div> i = 20, E = -21650.0082402096</div><div> i = 21, E = -21650.0076845962</div><div> i = 22, E = -21650.0089602156</div><div> i = 23, E = -21650.0090616050</div><div> i = 24, E = -21650.0091740021</div><div> i = 25, E = -21650.0067838978</div><div> i = 26, E = -21650.0095101270</div><div> i = 27, E = -21650.0095969928</div><div> i = 28, E = -21650.0099440162</div><div> i = 29, E = -21650.0094016835</div><div> i = 30, E = -21650.0107034536</div><div> i = 31, E = -21650.0108209268</div><div> i = 32, E = -21650.0110171277</div><div> i = 33, E = -21650.0117231779</div><div> i = 34, E = -21650.0122615116</div><div> i = 35, E = -21650.0130816754</div><div> i = 36, E = -21650.0124580125</div><div> i = 37, E = -21650.0142105243</div><div> i = 38, E = -21650.0144496718</div><div> i = 39, E = -21650.0147047047</div><div> i = 40, E = -21650.0149328019</div><div> i = 41, E = -21650.0117227710</div><div> i = 42, E = -21650.0152910130</div><div> i = 43, E = -21650.0153826444</div><div> i = 44, E = -21650.0154930623</div><div> i = 45, E = -21650.0155596717</div><div> i = 46, E = -21650.0156053820</div><div> i = 47, E = -21650.0156459976</div><div> i = 48, E = -21650.0156809686</div><div> i = 49, E = -21650.0157743973</div><div> i = 50, E = -21650.0158719714</div><div> i = 51, E = -21650.0159700113</div><div> i = 52, E = -21650.0160350482</div><div> i = 53, E = -21650.0161077445</div><div> i = 54, E = -21650.0161584959</div><div> i = 55, E = -21650.0164035721</div><div> i = 56, E = -21650.0093231341</div><div> i = 57, E = -21650.0165701859</div><div> i = 58, E = -21650.0166166674</div><div> i = 59, E = -21650.0167699446</div><div> i = 60, E = -21650.0169364281</div><div> i = 61, E = -21650.0172895914</div><div> i = 62, E = -21649.9444102206</div><div> i = 63, E = -21649.9819903631</div><div> i = 64, E = -21650.0048879420</div><div> i = 65, E = -21650.0142440075</div><div> i = 66, E = -21650.0175283264</div><div> i = 67, E = -21650.0180241571</div><div> i = 68, E = -21650.0181559788</div><div> i = 69, E = -21650.0182177444</div><div> i = 70, E = -21650.0183220939</div><div> i = 71, E = -21650.0184011868</div><div> i = 72, E = -21650.0184750424</div><div> i = 73, E = -21650.0185356568</div><div> i = 74, E = -21650.0186010935</div><div> i = 75, E = -21650.0186774659</div><div> i = 76, E = -21650.0187767858</div><div> i = 77, E = -21650.0189068515</div><div> i = 78, E = -21650.0189953036</div><div> i = 79, E = -21650.0191078714</div><div> i = 80, E = -21650.0191428959</div><div> i = 81, E = -21650.0191971160</div><div> i = 82, E = -21650.0192167671</div><div> i = 83, E = -21650.0192515009</div><div> i = 84, E = -21650.0192669407</div><div> i = 85, E = -21650.0192831782</div><div> i = 86, E = -21650.0192964990</div><div> i = 87, E = -21650.0193081170</div><div> i = 88, E = -21650.0193188070</div><div> i = 89, E = -21650.0193280165</div><div> i = 90, E = -21650.0193381954</div><div> i = 91, E = -21650.0193455222</div><div> i = 92, E = -21650.0193531908</div><div> i = 93, E = -21650.0193598389</div><div> i = 94, E = -21650.0193669999</div><div> i = 95, E = -21650.0193754495</div><div> i = 96, E = -21650.0193822362</div><div> i = 97, E = -21650.0193878222</div><div> i = 98, E = -21650.0193919478</div><div> i = 99, E = -21650.0193953575</div><div> i = 100, E = -21650.0193982070</div><div> i = 101, E = -21650.0194006357</div><div> i = 102, E = -21650.0194063903</div></div></div><div><br></div><div>input</div><div><div>&FORCE_EVAL</div><div> &PRINT</div><div> &FORCES</div><div> &END</div><div> &END</div><div> METHOD Quickstep</div><div> &DFT</div><div> BASIS_SET_FILE_NAME ./BASIS_MOLOPT</div><div> POTENTIAL_FILE_NAME ./GTH_POTENTIALS</div><div> &MGRID</div><div> CUTOFF 400</div><div> &END MGRID</div><div> &QS</div><div> EPS_DEFAULT 1.0E-13</div><div> EXTRAPOLATION ASPC</div><div> EXTRAPOLATION_ORDER 2</div><div> &END QS</div><div> &SCF</div><div> SCF_GUESS RESTART</div><div> EPS_SCF 3.0E-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 0.3</div><div> BETA 1.5</div></div><div><div> NBROYDEN 12</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><br></div><div> &XC</div><div> &XC_FUNCTIONAL PBE</div><div> &END XC_FUNCTIONAL</div><div> &END XC</div><div><br></div><div> &PRINT</div></div><div><div> &PDOS</div><div> COMPONENTS</div><div> NLUMO -1</div><div> ADD_LAST NUMERIC</div><div> &EACH</div><div> GEO_OPT 0</div><div> &END EACH</div><div> &END PDOS</div><div> &MO_CUBES</div><div><br></div><div> NHOMO -1</div><div> NLUMO -1</div><div> WRITE_CUBE F</div><div> ADD_LAST NUMERIC</div><div> &EACH</div><div> GEO_OPT 0</div><div> &END EACH</div><div> &END MO_CUBES</div><div><br></div><div> &V_HARTREE_CUBE ON</div><div> APPEND T</div><div> ADD_LAST NUMERIC</div><div> &EACH</div><div> GEO_OPT 0</div><div> &END EACH</div><div> &END V_HARTREE_CUBE</div></div><div><div> &END PRINT</div><div> &END DFT</div><div><br></div><div> &SUBSYS</div><div> &CELL</div><div> ABC [angstrom] 16.648 16.648 24.062</div><div> ALPHA_BETA_GAMMA 90 90 120</div><div> &END CELL</div><div> &COORD</div></div><div>...</div><div>...</div><div>..</div><div><div> &END COORD</div><div> &KIND O</div><div> BASIS_SET DZVP-MOLOPT-SR-GTH</div><div> POTENTIAL GTH-PBE-q6</div><div> &END KIND</div><div> &KIND Pt</div><div> BASIS_SET DZVP-MOLOPT-SR-GTH</div><div> POTENTIAL GTH-PBE-q18</div><div> &END KIND</div><div> &KIND H</div><div> BASIS_SET DZVP-MOLOPT-SR-GTH</div><div> POTENTIAL GTH-PBE-q1</div><div> &END KIND</div><div> &END SUBSYS</div><div>&END FORCE_EVAL</div><div><br></div><div>&GLOBAL</div><div> PROJECT Pt</div><div> RUN_TYPE GEO_OPT</div><div> PRINT_LEVEL medium</div><div>&END GLOBAL</div><div><br></div><div>&MOTION</div><div> &GEO_OPT</div><div> TYPE minimization</div><div> OPTIMIZER BFGS</div><div> MAX_ITER 200</div><div> &END GEO_OPT</div></div><div><div> &PRINT</div><div> &TRAJECTORY</div><div> &EACH</div><div> MD 10</div><div> &END EACH</div><div> &END TRAJECTORY</div><div> &VELOCITIES OFF</div><div> &END VELOCITIES</div><div> &FORCES ON</div><div> &END FORCES</div><div> &RESTART_HISTORY</div><div> &EACH</div><div> MD 2000</div><div> &END EACH</div><div> &END RESTART_HISTORY</div><div> &RESTART</div><div> BACKUP_COPIES 1</div><div> &END RESTART</div><div> &END PRINT</div><div><br></div><div>&END MOTION</div><span class="HOEnZb"><font color="#888888"><div><br></div></font></span></div></div><span class="HOEnZb"><font color="#888888">
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