<div>Thanks, I will try those.</div><div>Can you explain why <span>MULTIPLE_UNIT_CELL 3 3 3 is helping for PERIODIC XYZ? and why 3 instead of 2?<br></span></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, November 21, 2022 at 6:26:18 PM UTC+2 Matthias Krack wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
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<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">Hi<u></u><u></u></span></p>
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<li style="margin-left:0cm"><span lang="EN-US" style="font-size:11.0pt">try a supercell, e.g. 3x3x3 (MULTIPLE_UNIT_CELL keyword in &CELL and &TOPOLOGY section), instead of k points<u></u><u></u></span></li><li style="margin-left:0cm"><span lang="EN-US" style="font-size:11.0pt">Increase the cutoff to 400 Ry<u></u><u></u></span></li><li style="margin-left:0cm"><span lang="EN-US" style="font-size:11.0pt">Increase the smearing temperature if needed<u></u><u></u></span></li></ul>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><u></u>Â <u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">HTH<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><u></u>Â <u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">M.<u></u><u></u></span></p></div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><u></u>Â <u></u></span></p>
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<b><span style="font-size:12.0pt;color:black">From: </span></b><span style="font-size:12.0pt;color:black"><a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of eitan eidelstein <<a href data-email-masked rel="nofollow">eitan.ei...@gmail.com</a>><br>
<b>Date: </b>Monday, 21 November 2022 at 14:15<br>
<b>To: </b>cp2k <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>><br>
<b>Subject: </b>[CP2K:18066] SCF run NOT converged<u></u><u></u></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Hi,<u></u><u></u></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">This calculation is not converging.<u></u><u></u></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">I will be delighted for any sugestion.<u></u><u></u></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Thanks, <u></u><u></u></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Eitan.<u></u><u></u></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><u></u>Â <u></u></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">&FORCE_EVAL<br>
 METHOD Quickstep        <br>
 &DFT<br>
  BASIS_SET_FILE_NAME  BASIS_MOLOPT_UZH <br>
  #BASIS_SET_FILE_NAME BASIS_SET<br>
  #POTENTIAL_FILE_NAME  POTENTIAL<br>
  POTENTIAL_FILE_NAME POTENTIAL_UZH<br>
  CHARGE 0<br>
  SPIN_POLARIZED .TRUE. # SPIN_POLIRIZED <br>
  MULTIPLICITY 1<br>
  RELAX_MULTIPLICITY 0.1<br>
  &MGRID<br>
   CUTOFF 200<br>
  &END MGRID<br>
  &POISSON         <br>
   PERIODIC XYZ<br>
   poisson_solver periodic<br>
  &END POISSON<br>
  &SCF<br>
     SCF_GUESS ATOMIC<br>
     EPS_SCF 1.0E-10<br>
     MAX_SCF 1000<br>
     ADDED_MOS 100<br>
     &DIAGONALIZATION<br>
      ALGORITHM STANDARD<br>
      EPS_ADAPT 0.001<br>
     &END DIAGONALIZATION<br>
     &SMEAR  ON<br>
      METHOD FERMI_DIRAC<br>
      ELECTRONIC_TEMPERATURE [K] 300<br>
     &END SMEAR<br>
<br>
    &MIXING<br>
     METHOD BROYDEN_MIXING<br>
     ALPHA 0.2<br>
     BETA 1.5<br>
     NBROYDEN 8<br>
    &END MIXING<br>
<br>
  &END SCF<br>
  &XC      <u></u><u></u></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Â Â Â &XC_FUNCTIONAL PBE
<br>
   &END XC_FUNCTIONAL<br>
  &END XC<br>
  &KPOINTS<br>
    SCHEME  MONKHORST-PACK  30 30 30  <br>
  &END KPOINTS<br>
<br>
  &PRINT <br>
    &DOS<br>
     FILENAME dos <br>
     NDIGITS 14<br>
    &END DOS<br>
    &PDOS<br>
     FILENAME pdos<br>
     # print all projected DOS available:<br>
     NLUMO -1<br>
     # split the density by quantum number:<br>
     COMPONENTS .TRUE.<br>
    &END PDOS<br>
  &END PRINT<br>
 &END DFT<br>
 &SUBSYS<br>
  &PRINT<br>
   &SYMMETRY<br>
    ALL<br>
   &END<br>
  &END PRINT<br>
  &CELL  # 8.104532945 4.0522664725<br>
   A [bohr] 8.104532945  4.0522664725 4.0522664725<br>
   B [bohr] 4.0522664725 8.104532945  4.0522664725<br>
   C [bohr] 4.0522664725 4.0522664725 8.104532945<br>
   PERIODIC XYZ<br>
  &END CELL<br>
  &KIND Co1<br>
   ELEMENT Co<br>
   BASIS_SET DZVP-MOLOPT-PBE-GTH-q17<br>
   #BASIS_SET DZV-GTH-PADE <br>
   #POTENTIAL GTH-PBE<br>
   POTENTIAL GTH-PBE-q17<br>
   #&BS<br>
   #  &ALPHA<br>
   #  &END<br>
   #  &BETA<br>
   #  &END<br>
   #&END BS<br>
   #MAGNETIZATION 1.0<br>
  &END KIND<br>
  &KIND Co2<br>
   ELEMENT Co<br>
   BASIS_SET DZVP-MOLOPT-PBE-GTH-q17<br>
   #BASIS_SET DZV-GTH-PADE<br>
   #POTENTIAL GTH-PBE<br>
   POTENTIAL GTH-PBE-q17<br>
   #&BS<br>
   #  &ALPHA<br>
   #  &END<br>
   #  &BETA<br>
   #  &END<br>
   #&END BS<br>
   #MAGNETIZATION -1.0<br>
  &END KIND<br>
<br>
  &KIND O<br>
   ELEMENT O<br>
   BASIS_SET DZVP-MOLOPT-PBE-GTH-q6<br>
   #BASIS_SET DZVP-GTH-PADE<br>
   #POTENTIAL GTH-PBE<br>
   POTENTIAL GTH-PBE-q6<br>
  &END KIND<br>
  &COORD<br>
   SCALED<br>
    Co1 0.0 0.0 0.0<br>
    Co2 0.5 0.5 0.5<br>
    O 0.25 0.25 0.25<br>
    O 0.75 0.75 0.75<br>
  &END COORD<br>
<br>
 &END SUBSYS<br>
&END FORCE_EVAL<br>
&GLOBAL<br>
 PROJECT CoO<br>
 RUN_TYPE ENERGY<br>
 PRINT_LEVEL MEDIUM<br>
&END GLOBAL<u></u><u></u></span></p>
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