I think the alpha for mixing (and default value of beta) are generally too large. I don't have any experience with RELAX_MULTIPLICITY keyword but I think you don't need it, as the the spin are not fixed anyway with the smearing. (I think RELAX_MULTIPLICITY is meant for OT and you can search this keyword in this group to find out more information). Also I think it's generally better to use a more restricted convergence criteria, e.g., EPS_DEFAULT=1e-12, EPS_SCF=1e-7, EPS_PGF_ORB=1e-7, even though I used 1e-6 for my own case. Also I would recommend to use OT + FULL_KINETIC + ENERGY_GAP=0.002 with fixed non-ferromagnetic coupling multiplicity, which again seems to work for my own case (transition metal cluster within protein).<div><br /></div><div><br /></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2023年6月1日星期四 UTC-4 20:56:52<Y Han> 写道：<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Here is the copied input setting:<div>&GLOBAL<br> PROJECT Fe2O3Bulk<br> PRINT_LEVEL LOW<br> RUN_TYPE GEO_OPT<br> PREFERRED_DIAG_LIBRARY SL #<br>&END GLOBAL<br><br>&FORCE_EVAL<br> METHOD Quickstep<br> &SUBSYS<br> &CELL<br> CELL_FILE_FORMAT CIF<br> CELL_FILE_NAME Fe2O3.cif<br> PERIODIC XYZ #Direction of applied PBC (geometry aspect)<br> &END CELL<br> &TOPOLOGY<br> COORD_FILE_FORMAT CIF<br> COORD_FILE_NAME Fe2O3.cif<br> &END TOPOLOGY<br> &KIND Fe<br> ELEMENT Fe<br> BASIS_SET DZVP-MOLOPT-SR-GTH<br> POTENTIAL GTH-PBE-q16<br> &DFT_PLUS_U<br> L 2<br> U_MINUS_J 0.1223<br> &END DFT_PLUS_U<br><span style="white-space:pre"> </span>&END KIND<br> &KIND O <br> ELEMENT O <br> BASIS_SET DZVP-MOLOPT-SR-GTH<br> POTENTIAL GTH-PBE-q6<br> &END KIND<br> &END SUBSYS<br><br> &DFT<br> BASIS_SET_FILE_NAME BASIS_MOLOPT<br> POTENTIAL_FILE_NAME POTENTIAL<br># WFN_RESTART_FILE_NAME CuO-111-Vo-RESTART.wfn<br> CHARGE 0 #Net charge<br># MULTIPLICITY 1 #Spin multiplicity<br> RELAX_MULTIPLICITY 0.001<br> UKS TRUE<br> PLUS_U_METHOD MULLIKEN<br># &KPOINTS<br># SCHEME GAMMA<br># &END KPOINTS<br> &QS<br> EPS_DEFAULT 1.0E-10 #Set all EPS_xxx to values such that the energy will be correct up to this value<br> &END QS<br> &POISSON<br> PERIODIC XYZ #Direction(s) of PBC for calculating electrostatics<br> PSOLVER PERIODIC #The way to solve Poisson equation<br> &END POISSON<br> &XC<br> &XC_FUNCTIONAL PBE<br> &END XC_FUNCTIONAL<br> &VDW_POTENTIAL<br> POTENTIAL_TYPE PAIR_POTENTIAL<br> &PAIR_POTENTIAL<br><span style="white-space:pre"> </span> PARAMETER_FILE_NAME dftd3.dat<br> TYPE DFTD3(BJ)<br> REFERENCE_FUNCTIONAL PBE<br> #CALCULATE_C9_TERM T #Calculate C9-related three-body term, more accurate for large system<br> &END PAIR_POTENTIAL<br> &END VDW_POTENTIAL<br> &END XC<br> &MGRID<br><span style="white-space:pre"> </span> COMMENSURATE TRUE<br> CUTOFF 400<br> REL_CUTOFF 55<br> &END MGRID<br> &SCF<br> MAX_SCF 100<br> EPS_SCF 1.0E-05 #Convergence threshold of density matrix of inner SCF<br># SCF_GUESS RESTART #Use wavefunction from WFN_RESTART_FILE_NAME file as initial guess<br> &DIAGONALIZATION<br> ALGORITHM STANDARD #Algorithm for diagonalization. DAVIDSON is faster for large systems<br> &END DIAGONALIZATION<br> &MIXING #How to mix old and new density matrices<br> METHOD BROYDEN_MIXING #PULAY_MIXING is also a good alternative<br> ALPHA 0.4 #Default. Mixing 40% of new density matrix with the old one<br> NBROYDEN 4 #Default is 4. Number of previous steps stored for the actual mixing scheme<br> &END MIXING<br> &SMEAR<br> METHOD FERMI_DIRAC<br> ELECTRONIC_TEMPERATURE 300 #Electronic temperature of Fermi-Dirac smearing in K<br> &END SMEAR<br> ADDED_MOS 50 50 #Number of virtual MOs to solve<br> &PRINT<br> &RESTART #Note: Use "&RESTART OFF" can prevent generating wfn file<br> BACKUP_COPIES 0 #Maximum number of backup copies of wfn file. 0 means never<br> &END RESTART<br> &END PRINT<br> &END SCF<br><span style="white-space:pre"> </span>&PRINT <br><span style="white-space:pre"> </span> &PLUS_U MEDIUM<br><span style="white-space:pre"> </span> FILENAME PLUS_U<br><span style="white-space:pre"> </span> &END PLUS_U<br><span style="white-space:pre"> </span>&END PRINT<br> &END DFT<br>&END FORCE_EVAL<br><br>&MOTION<br> &GEO_OPT<br> TYPE MINIMIZATION #Search for minimum<br> KEEP_SPACE_GROUP F #If T, then space group will be detected and preserved<br> OPTIMIZER CG #Can also be CG (more robust for difficult cases) or LBFGS<br> &CG<br> MAX_STEEP_STEPS 0<br> RESTART_LIMIT 9.0E-01<br> &END CG<br># &BFGS<br># TRUST_RADIUS 0.2 #Trust radius (maximum stepsize) in Angstrom<br># RESTART_HESSIAN T #If read initial Hessian, uncomment this line and specify the file in the next line<br># RESTART_FILE_NAME to_be_specified<br># &END BFGS<br> MAX_ITER 1000 #Maximum number of geometry optimization<br> #The following thresholds of geometry convergence are the default ones<br> MAX_DR 1E-3 #Maximum geometry change<br> RMS_DR 1E-3 #RMS geometry change<br> MAX_FORCE 2E-3 #Maximum force<br> RMS_FORCE 2E-3 #RMS force<br> &END GEO_OPT<br># &CONSTRAINT<br># &FIXED_ATOMS<br># COMPONENTS_TO_FIX XYZ<br># LIST 1 2 4 5 7 8 9 10 11 13 14 16 17 19 20 22 23 25 26 28 29 31 32 33 34 35 36 37 38 39 40 41 43 44 46 47 49 50 52 53 55 56 58 59 61 62 64 65 67 68 70 71 73 74 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 95 96 98 99 101 102 104 105 106 107 108 110 111 112 113 114 115 116 117 118 119 120 122 123 125 126 128 129 131 132 133 134 135 136 137 138 139 140 141 143 144 146 147 149 150 152 153 155 156 158 159 161 162 164 165 166 <br># &END FIXED_ATOMS<br># &END CONSTRAINT<br> &PRINT<br> &TRAJECTORY<br> FORMAT xyz<br> &END TRAJECTORY<br> &RESTART<br> BACKUP_COPIES 0 #Maximum number of backing up restart file, 0 means never<br> &END RESTART<br> &END PRINT<br>&END MOTION<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2023年6月2日星期五 UTC+10 10:53:56<Y Han> 写道：<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 all,<div><br></div><div>Good morning, I'm a beginer with CP2K, and I'm writting to ask a question and seeking your kind assistance.</div><div><br></div><div>I tried to run a GEO_OPT for Fe2O3 bulk with DZVP-MOLOPT-SR-GTH basis set and PBE potential. The DFT+U was applied by the method mulliken.</div><div><br></div><div>However, The SCF calculation has been non-convergent (as figure below), and the energy has been oscillating. Attached are my input file, CIF file, and the output structure file.</div><div><img alt="1685667052327.png" width="337px" height="534px" src="https://groups.google.com/group/cp2k/attach/3a49a3e021921/1685667052327.png?part=0.1&view=1"><br></div><div><br></div><div>Could you please point out any issues in these files or settings, thank you very much for your time and kind assistance.</div><div><br></div><div>Best regards,</div><div>Yun Han</div></blockquote></div></blockquote></div>
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