1&GLOBAL 2 PROJECT argon 3 RUN_TYPE GEO_OPT 4 PRINT_LEVEL LOW 5&END GLOBAL 6&FORCE_EVAL 7 METHOD QS 8 &DFT 9 BASIS_SET_FILE_NAME BASIS_MOLOPT 10 POTENTIAL_FILE_NAME POTENTIAL 11 &MGRID 12 CUTOFF 200 13 &END MGRID 14 &QS 15 METHOD GPW 16 &END QS 17 &SCF 18 SCF_GUESS ATOMIC 19 MAX_SCF 2 20 EPS_SCF 1.0e-4 21 &END SCF 22 @XCTYPE vdW-DF2 23 &END DFT 24 &SUBSYS 25 &CELL 26 ABC 5.3 5.3 5.3 27 ALPHA_BETA_GAMMA 90 90 90 28 &END CELL 29 &COORD 30 SCALED .TRUE. 31 Ar 0.1 0.0 0.0 32 Ar 0.5 0.5 0.0 33 Ar 0.5 0.0 0.5 34 Ar 0.0 0.5 0.5 35 &END COORD 36 &KIND Ar 37 BASIS_SET DZVP-MOLOPT-SR-GTH-q8 38 POTENTIAL GTH-PADE-q8 39 &END 40 &END SUBSYS 41&END FORCE_EVAL 42&MOTION 43 &GEO_OPT 44 MAX_ITER 2 45 &END GEO_OPT 46&END MOTION 47