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1.73700000 O 7.98100000 6.27300000 2.97700000 O 6.27300000 7.98100000 17.86700000 O 8.66100000 6.95300000 0.49700000 O 5.49200000 6.17200000 2.23400000 O 9.44200000 8.76200000 19.60400000 Si 6.47200000 6.47200000 3.47400000 O 6.17200000 5.49200000 4.71400000 Si 8.46200000 8.46200000 6.94800000 O 8.76200000 9.44200000 8.18800000 Si 5.97300000 8.96100000 5.21100000 O 6.95300000 8.66100000 6.45100000 Si 8.96100000 5.97300000 8.68500000 O 7.98100000 6.27300000 9.92500000 O 6.27300000 7.98100000 3.97100000 O 8.66100000 6.95300000 7.44500000 O 5.49200000 6.17200000 9.18200000 O 9.44200000 8.76200000 5.70800000 &END COORD &KIND Si ELEMENT Si BASIS_SET TZV2P-MOLOPT-GTH-q4 POTENTIAL GTH-PBE &END KIND &KIND O ELEMENT O BASIS_SET TZV2P-MOLOPT-GTH-q6 POTENTIAL GTH-PBE &END KIND &END SUBSYS &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME POTENTIAL # WFN_RESTART_FILE_NAME SiO2-RESTART.wfn CHARGE 0 #Net charge MULTIPLICITY 1 #Spin multiplicity &QS EPS_DEFAULT 1.0E-11 #Set all EPS_xxx to values such that the energy will be correct up to this value &END QS &POISSON PERIODIC XYZ #Direction(s) of PBC for calculating electrostatics PSOLVER PERIODIC #The way to solve Poisson equation &END POISSON &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC &MGRID CUTOFF 350 REL_CUTOFF 50 NGRIDS 5 #The number of multigrids to use. 5 is optimal for MOLOPT-GTH basis sets &END MGRID &SCF MAX_SCF 25 #Maximum number of steps of inner SCF EPS_SCF 5.0E-06 #Convergence threshold of density matrix of inner SCF # SCF_GUESS RESTART #Use wavefunction from WFN_RESTART_FILE_NAME file as initial guess &OT PRECONDITIONER FULL_KINETIC #FULL_SINGLE_INVERSE is also worth to try. FULL_ALL is better but quite expensive for large system MINIMIZER DIIS #CG is worth to consider in difficult cases LINESEARCH 2PNT #1D line search algorithm for CG. 2PNT is default, 3PNT is better but more costly. GOLD is best but very expensive &END OT &OUTER_SCF MAX_SCF 20 #Maximum number of steps of outer SCF EPS_SCF 5.0E-06 #Convergence threshold of outer SCF &END OUTER_SCF &END SCF &END DFT &END FORCE_EVAL

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