&GLOBAL PROJECT Si_bulk8 RUN_TYPE ENERGY_FORCE PRINT_LEVEL HIGH &END GLOBAL &FORCE_EVAL METHOD Quickstep STRESS_TENSOR ANALYTICAL &SUBSYS &KIND SiA ELEMENT Si BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q4 &END KIND &KIND SiB ELEMENT Si BASIS_SET SZV-GTH-PADE POTENTIAL GTH-PADE-q4 &END KIND &CELL A 5.430697500 0.000000000 0.000000000 B 0.000000000 5.430697500 0.000000000 C 0.000000000 0.000000000 5.430697500 &END CELL &COORD SiA 0.000000000 0.000000000 0.000000000 SiA 0.000000000 2.715348700 2.715348700 SiA 2.715348700 2.715348700 0.000000000 SiA 2.715348700 0.000000000 2.715348700 SiB 4.073023100 1.357674400 4.073023100 SiB 1.357674400 1.357674400 1.357674400 SiB 1.357674400 4.073023100 4.073023100 SiB 4.073023100 4.073023100 1.357674400 &END COORD &END SUBSYS &DFT BASIS_SET_FILE_NAME ../BASIS_SET POTENTIAL_FILE_NAME ../GTH_POTENTIALS &QS EPS_DEFAULT 1.0E-10 &END QS &MGRID NGRIDS 4 CUTOFF 300 REL_CUTOFF 60 &END MGRID &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC &SCF SCF_GUESS ATOMIC EPS_SCF 1.0E-7 MAX_SCF 300 &DIAGONALIZATION ON ALGORITHM STANDARD &END DIAGONALIZATION &MIXING T METHOD BROYDEN_MIXING ALPHA 0.4 NBROYDEN 8 &END MIXING &END SCF &END DFT &PRINT &FORCES ON &END FORCES &END PRINT &END FORCE_EVAL