1&FORCE_EVAL 2 METHOD Quickstep 3 &DFT 4 BASIS_SET_FILE_NAME BASIS_SET 5 POTENTIAL_FILE_NAME POTENTIAL 6 LSD 7 &MGRID 8 CUTOFF 140 9 &END MGRID 10 &QS 11 EPS_DEFAULT 1.0E-8 12 &END QS 13 &SCF 14 EPS_DIIS 0.1 15 EPS_SCF 1.0E-4 16 MAX_DIIS 4 17 MAX_SCF 3 18 19 SCF_GUESS atomic 20 &END SCF 21 &XC 22 &XC_FUNCTIONAL Pade 23 &END XC_FUNCTIONAL 24 &END XC 25 &END DFT 26 &SUBSYS 27 &CELL 28 ABC 12.0 6.0 6.0 29 &END CELL 30 &COORD 31 K 0.000000 0.000000 0.000000 32 K 3.000000 0.000000 0.000000 33 &END COORD 34 &KIND K 35 BASIS_SET DZVP-GTH-PADE 36 POTENTIAL GTH-PADE-q1 37 &END KIND 38 &END SUBSYS 39&END FORCE_EVAL 40&GLOBAL 41 PROJECT K2 42 PRINT_LEVEL MEDIUM 43&END GLOBAL 44