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<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">Hi<o:p></o:p></span></p>
<ul style="margin-top:0cm" type="disc">
<li class="MsoListParagraph" style="margin-left:0cm;mso-list:l0 level1 lfo1"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">try a supercell, e.g. 3x3x3 (MULTIPLE_UNIT_CELL keyword in &CELL and &TOPOLOGY section), instead of k points<o:p></o:p></span></li><li class="MsoListParagraph" style="margin-left:0cm;mso-list:l0 level1 lfo1"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">Increase the cutoff to 400 Ry<o:p></o:p></span></li><li class="MsoListParagraph" style="margin-left:0cm;mso-list:l0 level1 lfo1"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">Increase the smearing temperature if needed<o:p></o:p></span></li></ul>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">HTH<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">M.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></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">cp2k@googlegroups.com <cp2k@googlegroups.com> on behalf of eitan eidelstein <eitan.eidelstein@gmail.com><br>
<b>Date: </b>Monday, 21 November 2022 at 14:15<br>
<b>To: </b>cp2k <cp2k@googlegroups.com><br>
<b>Subject: </b>[CP2K:18066] SCF run NOT converged<o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Hi,<o:p></o:p></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.<o:p></o:p></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.<o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Thanks, <o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Eitan.<o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><o:p> </o:p></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 <o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"> &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<o:p></o:p></span></p>
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