<div>Hi,</div><div>This calculation is not converging.</div><div>I will be delighted for any sugestion.</div><div>Thanks, </div><div>Eitan.</div><div><br></div>&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 <div> &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<br></div>
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