<div dir="ltr"><div>You have turned the dipole correction on. This is typically very slow to converge if starting from an atomic guess, if at all. Re-run without it to generate a better guess, then turn it back on and read in the pre-converged solution wfn file. Similar procedure to running a GGA as a guess for a hybrid functional.</div><div><br></div><div>-T</div><div><br><br>On Monday, March 25, 2019 at 7:51:14 AM UTC-4, jia...@gmail.com wrote:</div><blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Hi Matthias <div> </div><div>I checked my parameters with NiO bulk, and NiO could successfully converge. What do you think is the reason why SCF does not converge in the slab model?<br></div><div><br>在 2019年3月25日星期一 UTC+8下午4:19:42，Matthias Krack写道：<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex">
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<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d">Hi Jiajia</span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d"> </span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d">Did you validate your setup successfully for the corresponding NiO bulk system, before trying a surface system?</span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d"> </span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d">Matthias</span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d"> </span></p>
<p class="MsoNormal"><b><span style="font-size:11.0pt;font-family:"Calibri",sans-serif">From:</span></b><span style="font-size:11.0pt;font-family:"Calibri",sans-serif"> <a rel="nofollow">cp...@googlegroups.com</a> <<a rel="nofollow">cp...@googlegroups.com</a>>
<b>On Behalf Of </b><a rel="nofollow">jia...@gmail.com</a><br>
<b>Sent:</b> Montag, 25. März 2019 04:09<br>
<b>To:</b> cp2k <<a rel="nofollow">cp...@googlegroups.com</a>><br>
<b>Subject:</b> [CP2K:11478] SCF not convergence with DIAGONALIZATION</span></p>
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<p class="MsoNormal"><b>Hi CP2K users,</b></p>
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<p class="MsoNormal"> </p>
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<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:10.0pt;font-family:"Arial",sans-serif">SCF has not converge. I use follow input :</span></b></p>
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<p class="MsoNormal"> </p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif">&GLOBAL</span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> PROJECT Ni </span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> RUN_TYPE GEO_OPT </span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> PRINT_LEVEL MEDIUM</span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif">&END GLOBAL</span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> </span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif">&FORCE_EVAL</span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> METHOD QS</span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> </span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> &DFT</span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> BASIS_SET_FILE_NAME BASIS_MOLOPT</span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> POTENTIAL_FILE_NAME POTENTIAL </span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> SURFACE_DIPOLE_CORRECTION T</span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> UKS T</span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> CHARGE 0 </span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> PLUS_U_METHOD Mulliken</span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> MULTIPLICITY 1</span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> </span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> &MGRID</span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> NGRIDS 4</span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> CUTOFF 700</span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> REL_CUTOFF 60</span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> &END MGRID</span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> </span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> &POISSON</span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> PERIODIC XYZ</span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> &END POISSON</span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> </span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> <span style="color:fuchsia"> &SCF</span></span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif;color:fuchsia"> SCF_GUESS ATOMIC </span><span style="font-size:10.0pt;font-family:"Arial",sans-serif"></span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif;color:fuchsia"> EPS_SCF 1.0E-5</span><span style="font-size:10.0pt;font-family:"Arial",sans-serif"></span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif;color:fuchsia"> MAX_SCF 200</span><span style="font-size:10.0pt;font-family:"Arial",sans-serif"></span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> </span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif;color:fuchsia"> ADDED_MOS 300</span><span style="font-size:10.0pt;font-family:"Arial",sans-serif"></span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif;color:fuchsia"> CHOLESKY INVERSE</span><span style="font-size:10.0pt;font-family:"Arial",sans-serif"></span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif;color:fuchsia"> &SMEAR ON</span><span style="font-size:10.0pt;font-family:"Arial",sans-serif"></span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif;color:fuchsia"> METHOD FERMI_DIRAC</span><span style="font-size:10.0pt;font-family:"Arial",sans-serif"></span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif;color:fuchsia"> ELECTRONIC_TEMPERATURE [K] 300</span><span style="font-size:10.0pt;font-family:"Arial",sans-serif"></span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif;color:fuchsia"> &END SMEAR</span><span style="font-size:10.0pt;font-family:"Arial",sans-serif"></span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif;color:fuchsia"> &DIAGONALIZATION</span><span style="font-size:10.0pt;font-family:"Arial",sans-serif"></span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif;color:fuchsia"> ALGORITHM STANDARD</span><span style="font-size:10.0pt;font-family:"Arial",sans-serif"></span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif;color:fuchsia"> EPS_ADAPT 0.01</span><span style="font-size:10.0pt;font-family:"Arial",sans-serif"></span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif;color:fuchsia"> &END DIAGONALIZATION</span><span style="font-size:10.0pt;font-family:"Arial",sans-serif"></span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif;color:fuchsia"> &MIXING</span><span style="font-size:10.0pt;font-family:"Arial",sans-serif"></span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif;color:fuchsia"> METHOD BROYDEN_MIXING</span><span style="font-size:10.0pt;font-family:"Arial",sans-serif"></span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif;color:fuchsia"> ALPHA 0.05</span><span style="font-size:10.0pt;font-family:"Arial",sans-serif"></span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif;color:fuchsia"> NBROYDEN 8</span><span style="font-size:10.0pt;font-family:"Arial",sans-serif"></span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif;color:fuchsia"> &END MIXING</span><span style="font-size:10.0pt;font-family:"Arial",sans-serif"></span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif;color:fuchsia"> &OUTER_SCF</span><span style="font-size:10.0pt;font-family:"Arial",sans-serif"></span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif;color:fuchsia"> EPS_SCF 1.0E-4</span><span style="font-size:10.0pt;font-family:"Arial",sans-serif"></span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif;color:fuchsia"> MAX_SCF 1</span><span style="font-size:10.0pt;font-family:"Arial",sans-serif"></span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif;color:fuchsia"> &END OUTER_SCF</span><span style="font-size:10.0pt;font-family:"Arial",sans-serif"></span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif;color:fuchsia"> &END SCF</span><span style="font-size:10.0pt;font-family:"Arial",sans-serif"></span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> </span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> &XC</span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> &XC_FUNCTIONAL </span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> &PBE</span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> PARAMETRIZATION ORIG </span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> &END PBE</span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> &END XC_FUNCTIONAL</span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> &VDW_POTENTIAL</span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> POTENTIAL_TYPE PAIR_POTENTIAL</span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> &PAIR_POTENTIAL</span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> TYPE DFTD3</span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> PARAMETER_FILE_NAME ./dftd3.dat</span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> REFERENCE_FUNCTIONAL PBE</span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> CALCULATE_C9_TERM T</span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> &END PAIR_POTENTIAL</span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> &END VDW_POTENTIAL</span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> &END XC</span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> </span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> &PRINT</span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> &PDOS</span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> NLUMO -1</span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> &LDOS</span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> LIST 1..200</span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> &END LDOS </span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> &END</span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> &MO </span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> EIGENVALUES TRUE</span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> EIGENVECTORS TRUE</span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> FILENAME MO</span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> &EACH</span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> QS_SCF 0</span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> &END EACH</span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> &END MO</span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> &PLUS_U on</span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> &EACH</span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> QS_SCF 1</span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> &END EACH</span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> &END PLUS_U</span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> &END PRINT</span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> &END DFT</span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> </span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> &SUBSYS</span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> &CELL</span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> ABC 14.7375 14.7375 36.2526</span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> ALPHA_BETA_GAMMA 90.0000 90.0000 90.0000</span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> PERIODIC XYZ</span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> &END CELL</span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> </span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> &KIND Ni1</span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> ELEMENT Ni </span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> BASIS_SET DZVP-MOLOPT-SR-GTH</span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> POTENTIAL GTH-PBE</span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> &DFT_PLUS_U</span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> U_MINUS_J [eV] 1.0</span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> L 2</span></p>
</div>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> &END DFT_PLUS_U</span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> &BS</span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> &ALPHA</span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> NEL 2 -2</span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> L 2 0</span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> N 3 4</span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> &END ALPHA</span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> &BETA</span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> NEL -2 -2</span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> L 2 0</span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> N 3 4</span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> &END BETA</span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> &END BS</span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> &END KIND </span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> </span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> &KIND Ni2 </span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> ELEMENT Ni </span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> BASIS_SET DZVP-MOLOPT-SR-GTH </span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> POTENTIAL GTH-PBE </span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> &DFT_PLUS_U </span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> U_MINUS_J [eV] 1.0 </span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> L 2 </span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> &END DFT_PLUS_U </span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> &BS </span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> &ALPHA </span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> NEL -2 -2 </span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> L 2 0 </span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> N 3 4 </span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> &END ALPHA </span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> &BETA </span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> NEL 2 -2 </span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> L 2 0 </span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> N 3 4 </span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> &END BETA </span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> &END BS </span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> &END KIND </span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> </span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> &KIND O </span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> ELEMENT O </span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> BASIS_SET DZVP-MOLOPT-SR-GTH </span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> POTENTIAL GTH-PBE </span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> &BS </span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> &ALPHA </span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> N 2 </span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> L 1 </span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> NEL +2 </span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> &END ALPHA </span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> &BETA </span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> N 2 </span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> L 1 </span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> NEL +2 </span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> &END BETA </span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> &END BS </span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> &END KIND </span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> </span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> &TOPOLOGY </span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> COORD_FILE_FORMAT XYZ </span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> COORD_FILE_NAME Ni_surface.xyz </span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> &END TOPOLOGY </span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> </span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> &END SUBSYS </span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> &END FORCE_EVAL </span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> </span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> &MOTION </span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> &CONSTRAINT </span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> &FIXED_ATOMS </span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> COMPONENTS_TO_FIX XYZ </span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> LIST 1..15 </span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> LIST 31..40 </span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> LIST 51..62 </span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> LIST 75..87 </span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> LIST 101..115 </span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> LIST 131..140 </span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> LIST 151..163 </span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> LIST 177..188 </span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> &END FIXED_ATOMS </span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> &END CONSTRAINT</span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> &GEO_OPT </span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> TYPE MINIMIZATION </span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> MAX_ITER 500 </span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> OPTIMIZER LBFGS </span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> &END GEO_OPT </span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> &END MOTION </span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> </span></p>
</div>
<div>
<p class="MsoNormal"><b><span style="font-size:10.0pt;font-family:"Arial",sans-serif">Can you pleas help me?Thanks.</span></b><span style="font-size:10.0pt;font-family:"Arial",sans-serif"></span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> </span></p>
</div>
<div>
<p class="MsoNormal"><b><span style="font-size:10.0pt;font-family:"Arial",sans-serif">Best,</span></b><span style="font-size:10.0pt;font-family:"Arial",sans-serif"></span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> </span></p>
</div>
<div>
<p class="MsoNormal"><b><span style="font-size:10.0pt;font-family:"Arial",sans-serif">Jiajia</span></b><span style="font-size:10.0pt;font-family:"Arial",sans-serif"></span></p>
</div>
<div>
<p class="MsoNormal"><b><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> </span></b><span style="font-size:10.0pt;font-family:"Arial",sans-serif"></span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif"> </span></p>
</div>
</div>
</div>
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