&GLOBAL PROJECT Si RUN_TYPE ENERGY_FORCE PRINT_LEVEL MEDIUM &END GLOBAL &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME POTENTIAL &POISSON PERIODIC XYZ &END POISSON &SCF SCF_GUESS ATOMIC MAX_SCF 300 ADDED_MOS 100 &DIAGONALIZATION ALGORITHM STANDARD EPS_ADAPT 0.01 &END DIAGONALIZATION &SMEAR ON METHOD FERMI_DIRAC ELECTRONIC_TEMPERATURE [K] 300 &END SMEAR &MIXING METHOD BROYDEN_MIXING ALPHA 0.2 BETA 1.5 NBROYDEN 8 &END MIXING &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL ABC [angstrom] 5.4661639157319968 5.4661639157319968 5.4661639157319968 PERIODIC XYZ &END CELL &COORD SCALED Si 0.875 0.875 0.875 Si 0.875 0.375 0.375 Si 0.375 0.875 0.375 Si 0.375 0.375 0.875 Si 0.125 0.125 0.125 Si 0.125 0.625 0.625 Si 0.625 0.125 0.625 Si 0.625 0.625 0.125 &END COORD &KIND Si ELEMENT Si BASIS_SET DZVP-MOLOPT-GTH POTENTIAL GTH-PBE &END KIND &END SUBSYS &END FORCE_EVAL