<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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<div>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif">  &END DFT</span></p>
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<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">  &SUBSYS</span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif">    &CELL</span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif">      ABC 14.7375 14.7375 36.2526</span></p>
</div>
<div>
<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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<div>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial",sans-serif">    &KIND Ni1</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 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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</blockquote></div></div></blockquote></div>