<div dir="ltr"><div>Hai <span style="color:rgb(32,33,36);font-family:Roboto,RobotoDraft,Helvetica,Arial,sans-serif;font-size:0.875rem;letter-spacing:0.2px;white-space:nowrap">jiajiay</span></div><table cellpadding="0" class="gmail-cf gmail-gJ" style="border-collapse:collapse;margin-top:0px;width:auto;font-family:Roboto,RobotoDraft,Helvetica,Arial,sans-serif;font-size:0.875rem;letter-spacing:0.2px;display:block"><tbody style="display:block"></tbody></table>We can come to a conclusion only after seeing your output.<div><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Mar 25, 2019 at 1:49 PM Krack Matthias (PSI) <<a href="mailto:matthia...@psi.ch">matthia...@psi.ch</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"> <div lang="EN-US"> <div class="gmail-m_-6504607446819226104WordSection1"> <p class="MsoNormal"><span lang="EN-GB" style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)">Hi Jiajia<u></u><u></u></span></p> <p class="MsoNormal"><span lang="EN-GB" style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)"><u></u> <u></u></span></p> <p class="MsoNormal"><span lang="EN-GB" style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)">Did you validate your setup successfully for the corresponding NiO bulk system, before trying a surface system?<u></u><u></u></span></p> <p class="MsoNormal"><span lang="EN-GB" style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)"><u></u> <u></u></span></p> <p class="MsoNormal"><span lang="EN-GB" style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)">Matthias<u></u><u></u></span></p> <p class="MsoNormal"><span lang="EN-GB" style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)"><u></u> <u></u></span></p> <p class="MsoNormal"><b><span style="font-size:11pt;font-family:Calibri,sans-serif">From:</span></b><span style="font-size:11pt;font-family:Calibri,sans-serif"> <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a> <<a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>> <b>On Behalf Of </b><a href="mailto:jiaj...@gmail.com" target="_blank">jiaj...@gmail.com</a><br> <b>Sent:</b> Montag, 25. März 2019 04:09<br> <b>To:</b> cp2k <<a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>><br> <b>Subject:</b> [CP2K:11478] SCF not convergence with DIAGONALIZATION<u></u><u></u></span></p> <p class="MsoNormal"><u></u> <u></u></p> <div> <p class="MsoNormal"><b>Hi CP2K users,</b><u></u><u></u></p> <div> <p class="MsoNormal"><u></u> <u></u></p> </div> <div> <p class="MsoNormal"><b><span style="font-family:Arial,sans-serif">I have been trying to do geo_opt calculation for NiO surface, but </span></b><b><span style="font-size:10pt;font-family:Arial,sans-serif">SCF has not converge. I use follow input :</span></b><u></u><u></u></p> </div> <div> <p class="MsoNormal"><u></u> <u></u></p> </div> <div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif">&GLOBAL<u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> PROJECT Ni <u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> RUN_TYPE GEO_OPT <u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> PRINT_LEVEL MEDIUM<u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif">&END GLOBAL<u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"><u></u> <u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif">&FORCE_EVAL<u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> METHOD QS<u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"><u></u> <u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> &DFT<u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> BASIS_SET_FILE_NAME BASIS_MOLOPT<u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> POTENTIAL_FILE_NAME POTENTIAL <u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> SURFACE_DIPOLE_CORRECTION T<u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> UKS T<u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> CHARGE 0 <u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> PLUS_U_METHOD Mulliken<u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> MULTIPLICITY 1<u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"><u></u> <u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> &MGRID<u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> NGRIDS 4<u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> CUTOFF 700<u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> REL_CUTOFF 60<u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> &END MGRID<u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"><u></u> <u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> &POISSON<u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> PERIODIC XYZ<u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> &END POISSON<u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"><u></u> <u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> <span style="color:fuchsia"> &SCF</span><u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif;color:fuchsia"> SCF_GUESS ATOMIC </span><span style="font-size:10pt;font-family:Arial,sans-serif"><u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif;color:fuchsia"> EPS_SCF 1.0E-5</span><span style="font-size:10pt;font-family:Arial,sans-serif"><u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif;color:fuchsia"> MAX_SCF 200</span><span style="font-size:10pt;font-family:Arial,sans-serif"><u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"><u></u> <u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif;color:fuchsia"> ADDED_MOS 300</span><span style="font-size:10pt;font-family:Arial,sans-serif"><u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif;color:fuchsia"> CHOLESKY INVERSE</span><span style="font-size:10pt;font-family:Arial,sans-serif"><u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif;color:fuchsia"> &SMEAR ON</span><span style="font-size:10pt;font-family:Arial,sans-serif"><u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif;color:fuchsia"> METHOD FERMI_DIRAC</span><span style="font-size:10pt;font-family:Arial,sans-serif"><u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif;color:fuchsia"> ELECTRONIC_TEMPERATURE [K] 300</span><span style="font-size:10pt;font-family:Arial,sans-serif"><u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif;color:fuchsia"> &END SMEAR</span><span style="font-size:10pt;font-family:Arial,sans-serif"><u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif;color:fuchsia"> &DIAGONALIZATION</span><span style="font-size:10pt;font-family:Arial,sans-serif"><u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif;color:fuchsia"> ALGORITHM STANDARD</span><span style="font-size:10pt;font-family:Arial,sans-serif"><u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif;color:fuchsia"> EPS_ADAPT 0.01</span><span style="font-size:10pt;font-family:Arial,sans-serif"><u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif;color:fuchsia"> &END DIAGONALIZATION</span><span style="font-size:10pt;font-family:Arial,sans-serif"><u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif;color:fuchsia"> &MIXING</span><span style="font-size:10pt;font-family:Arial,sans-serif"><u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif;color:fuchsia"> METHOD BROYDEN_MIXING</span><span style="font-size:10pt;font-family:Arial,sans-serif"><u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif;color:fuchsia"> ALPHA 0.05</span><span style="font-size:10pt;font-family:Arial,sans-serif"><u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif;color:fuchsia"> NBROYDEN 8</span><span style="font-size:10pt;font-family:Arial,sans-serif"><u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif;color:fuchsia"> &END MIXING</span><span style="font-size:10pt;font-family:Arial,sans-serif"><u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif;color:fuchsia"> &OUTER_SCF</span><span style="font-size:10pt;font-family:Arial,sans-serif"><u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif;color:fuchsia"> EPS_SCF 1.0E-4</span><span style="font-size:10pt;font-family:Arial,sans-serif"><u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif;color:fuchsia"> MAX_SCF 1</span><span style="font-size:10pt;font-family:Arial,sans-serif"><u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif;color:fuchsia"> &END OUTER_SCF</span><span style="font-size:10pt;font-family:Arial,sans-serif"><u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif;color:fuchsia"> &END SCF</span><span style="font-size:10pt;font-family:Arial,sans-serif"><u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"><u></u> <u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> &XC<u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> &XC_FUNCTIONAL <u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> &PBE<u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> PARAMETRIZATION ORIG <u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> &END PBE<u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> &END XC_FUNCTIONAL<u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> &VDW_POTENTIAL<u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> POTENTIAL_TYPE PAIR_POTENTIAL<u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> &PAIR_POTENTIAL<u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> TYPE DFTD3<u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> PARAMETER_FILE_NAME ./dftd3.dat<u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> REFERENCE_FUNCTIONAL PBE<u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> CALCULATE_C9_TERM T<u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> &END PAIR_POTENTIAL<u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> &END VDW_POTENTIAL<u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> &END XC<u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"><u></u> <u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> &PRINT<u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> &PDOS<u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> NLUMO -1<u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> &LDOS<u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> LIST 1..200<u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> &END LDOS <u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> &END<u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> &MO <u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> EIGENVALUES TRUE<u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> EIGENVECTORS TRUE<u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> FILENAME MO<u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> &EACH<u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> QS_SCF 0<u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> &END EACH<u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> &END MO<u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> &PLUS_U on<u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> &EACH<u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> QS_SCF 1<u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> &END EACH<u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> &END PLUS_U<u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> &END PRINT<u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> &END DFT<u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"><u></u> <u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> &SUBSYS<u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> &CELL<u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> ABC 14.7375 14.7375 36.2526<u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> ALPHA_BETA_GAMMA 90.0000 90.0000 90.0000<u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> PERIODIC XYZ<u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> &END CELL<u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"><u></u> <u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> &KIND Ni1<u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> ELEMENT Ni <u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> BASIS_SET DZVP-MOLOPT-SR-GTH<u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> POTENTIAL GTH-PBE<u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> &DFT_PLUS_U<u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> U_MINUS_J [eV] 1.0<u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> L 2<u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> &END DFT_PLUS_U<u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> &BS<u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> &ALPHA<u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> NEL 2 -2<u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> L 2 0<u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> N 3 4<u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> &END ALPHA<u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> &BETA<u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> NEL -2 -2<u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> L 2 0<u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> N 3 4<u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> &END BETA<u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> &END BS<u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> &END KIND <u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> <u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> &KIND Ni2 <u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> ELEMENT Ni <u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> BASIS_SET DZVP-MOLOPT-SR-GTH <u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> POTENTIAL GTH-PBE <u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> &DFT_PLUS_U <u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> U_MINUS_J [eV] 1.0 <u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> L 2 <u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> &END DFT_PLUS_U <u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> &BS <u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> &ALPHA <u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> NEL -2 -2 <u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> L 2 0 <u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> N 3 4 <u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> &END ALPHA <u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> &BETA <u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> NEL 2 -2 <u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> L 2 0 <u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> N 3 4 <u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> &END BETA <u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> &END BS <u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> &END KIND <u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> <u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> &KIND O <u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> ELEMENT O <u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> BASIS_SET DZVP-MOLOPT-SR-GTH <u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> POTENTIAL GTH-PBE <u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> &BS <u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> &ALPHA <u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> N 2 <u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> L 1 <u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> NEL +2 <u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> &END ALPHA <u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> &BETA <u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> N 2 <u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> L 1 <u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> NEL +2 <u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> &END BETA <u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> &END BS <u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> &END KIND <u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> <u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> &TOPOLOGY <u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> COORD_FILE_FORMAT XYZ <u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> COORD_FILE_NAME Ni_surface.xyz <u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> &END TOPOLOGY <u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> <u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> &END SUBSYS <u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> &END FORCE_EVAL <u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> <u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> &MOTION <u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> &CONSTRAINT <u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> &FIXED_ATOMS <u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> COMPONENTS_TO_FIX XYZ <u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> LIST 1..15 <u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> LIST 31..40 <u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> LIST 51..62 <u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> LIST 75..87 <u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> LIST 101..115 <u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> LIST 131..140 <u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> LIST 151..163 <u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> LIST 177..188 <u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> &END FIXED_ATOMS <u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> &END CONSTRAINT<u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> &GEO_OPT <u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> TYPE MINIMIZATION <u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> MAX_ITER 500 <u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> OPTIMIZER LBFGS <u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> &END GEO_OPT <u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> &END MOTION <u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"><u></u> <u></u></span></p> </div> <div> <p class="MsoNormal"><b><span style="font-size:10pt;font-family:Arial,sans-serif">Can you pleas help me?Thanks.</span></b><span style="font-size:10pt;font-family:Arial,sans-serif"><u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"><u></u> <u></u></span></p> </div> <div> <p class="MsoNormal"><b><span style="font-size:10pt;font-family:Arial,sans-serif">Best,</span></b><span style="font-size:10pt;font-family:Arial,sans-serif"><u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"><u></u> <u></u></span></p> </div> <div> <p class="MsoNormal"><b><span style="font-size:10pt;font-family:Arial,sans-serif">Jiajia</span></b><span style="font-size:10pt;font-family:Arial,sans-serif"><u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><b><span style="font-size:10pt;font-family:Arial,sans-serif"> </span></b><span style="font-size:10pt;font-family:Arial,sans-serif"><u></u><u></u></span></p> </div> <div> <p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"><u></u> <u></u></span></p> </div> </div> </div> <p class="MsoNormal">-- <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" target="_blank">cp2k+uns...@googlegroups.com</a>.<br> To post to this group, send email to <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>.<br> Visit this group at <a href="https://groups.google.com/group/cp2k" target="_blank">https://groups.google.com/group/cp2k</a>.<br> For more options, visit <a href="https://groups.google.com/d/optout" target="_blank">https://groups.google.com/d/optout</a>.<u></u><u></u></p> </div> </div> <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" target="_blank">cp2k+uns...@googlegroups.com</a>.<br> To post to this group, send email to <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>.<br> Visit this group at <a href="https://groups.google.com/group/cp2k" target="_blank">https://groups.google.com/group/cp2k</a>.<br> For more options, visit <a href="https://groups.google.com/d/optout" target="_blank">https://groups.google.com/d/optout</a>.<br> </blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr">Thanks and Regards,<div>S. Kamalakannan</div><div>Research Scholar</div><div>Department of Chemistry, SRM IST</div><div>Kattankulathur, Chennai-603203</div></div></div>