<div>Hello,</div><div>Have you tried to replicate the unit cell, say 5x5x5, and check if the SCF cycles converge with this large system ?</div><div>Regards.<br /></div><div> - Fernan<br /></div><br /><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, January 30, 2023 at 12:01:51 AM UTC+1 Бранислав Миловановић 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;">Dear CP2K users,<div><br></div><div>I'm struggling with convergence for bulk Fe, i.e. 3x3x3 supercell containing 54 Fe atoms. I wanted to simulate adsorption of different organic molecules on Fe(100) slab later, so this is my starting point.</div><div><br></div><div>During GEO_OPT or CELL_OPT runs I sporadically encounter SCF issues like this:</div><div>...<br> 33 Broy./Diag. 0.70E+00 2.7 1.02510462 -7902.0344477276 2.42E+01<br> 34 Broy./Diag. 0.70E+00 2.7 1.02694146 -7882.2903511652 1.97E+01<br> 35 Broy./Diag. 0.70E+00 2.7 1.02572163 -7833.4164745080 4.89E+01<br> 36 Broy./Diag. 0.70E+00 2.7 1.02859994 -7878.1467068004 -4.47E+01<br> 37 Broy./Diag. 0.70E+00 2.7 1.02924599 -7812.2513589335 6.59E+01<br>...<br></div><div><br></div><div>and here is my DFT section:</div><div><br></div><div> &DFT<br> BASIS_SET_FILE_NAME ${DIR}/BASIS_MOLOPT<br> POTENTIAL_FILE_NAME ${DIR}/GTH_POTENTIALS<br> UKS .TRUE.<br> MULTIPLICITY 123<br> RELAX_MULTIPLICITY 0.1<br> CHARGE 0<br> EXCITATIONS NONE<br> PLUS_U_METHOD MULLIKEN # LOWDIN, MULLIKEN_CHARGES<br> &SCF<br> MAX_SCF 300<br> EPS_SCF 1.0E-6<br> SCF_GUESS RESTART<br> ADDED_MOS 200<br> NOTCONV_STOPALL .FALSE.<br> CHOLESKY RESTORE<br> &DIAGONALIZATION<br> ALGORITHM STANDARD<br> EPS_ADAPT 0.0 # Default 0.0<br> MAX_ITER 2 # Default 2<br> &END DIAGONALIZATION<br> &MIXING<br> METHOD BROYDEN_MIXING<br> ALPHA 0.1 # Default 0.4<br> BETA 1.2 # Default 0.5<br> NBUFFER 6<br> NMIXING 2<br> NSKIP 0<br> &END MIXING<br> &SMEAR<br> ELECTRONIC_TEMPERATURE [K] 500<br> METHOD FERMI_DIRAC<br> &END SMEAR<br> &PRINT<br> &RESTART<br> BACKUP_COPIES 0<br> &END RESTART<br> &END PRINT<br> &END SCF<br> &MGRID<br> NGRIDS 4<br> CUTOFF 500<br> REL_CUTOFF 50<br> &END MGRID<br> &QS<br> METHOD GPW<br> EPS_DEFAULT 1.0E-12 # Default 1.0E-10<br> EXTRAPOLATION ASPC # Default<br> EXTRAPOLATION_ORDER 3 # Default<br> &END QS<br> &XC<br> &XC_FUNCTIONAL PBE<br> &END XC_FUNCTIONAL<br> &VDW_POTENTIAL<br> POTENTIAL_TYPE PAIR_POTENTIAL<br> &PAIR_POTENTIAL<br> R_CUTOFF 1.0583544171800002E+01 # Default<br> TYPE DFTD3<br> PARAMETER_FILE_NAME ${DIR}/dftd3.dat<br> REFERENCE_FUNCTIONAL PBE<br> &END PAIR_POTENTIAL<br> &END VDW_POTENTIAL<br># &XC_GRID<br># XC_SMOOTH_RHO NN10<br># XC_DERIV SPLINE2_SMOOTH<br>## USE_FINER_GRID F<br># &END XC_GRID<br> &END XC<br> &END DFT<br></div><div><br></div><div>What are your thoughts about parameters that I use? Do I set MAGNETIZATION, MULTIPLICITY and RELAX_MULTILIPLICITY correctly?</div><div><br></div><div>I followed the instructions from the previous discussions here in group and assembled the attached input file. Also, I looked for discussions regarding metallic systems including Fe such as:<br><a href="https://groups.google.com/g/cp2k/c/ugkJLz4PSSI/m/C-ProBR6BwAJ" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://groups.google.com/g/cp2k/c/ugkJLz4PSSI/m/C-ProBR6BwAJ&source=gmail&ust=1708679388057000&usg=AOvVaw0hgONVryd_APXcnwfSLxAY">https://groups.google.com/g/cp2k/c/ugkJLz4PSSI/m/C-ProBR6BwAJ</a><br><br>I have an experience with the CP2K and molecular systems but not for solid state calculations.<br></div><div>Also, I have a couple of questions:</div><div>1) How does CP2K copes with SYMMETRY set to .TRUE. Is it better to leave system to break symmetry?</div><div>2) Is it good to use XC_SMOOTH_RHO to smooth XC grid in this case?</div><div><br></div><div>Thanks in advance,</div><div>Branislav</div><div> <br></div></blockquote></div>
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