&GLOBAL
 PROJECT  MoS2
 RUN_TYPE ENERGY
&END GLOBAL
&FORCE_EVAL
 &DFT
   BASIS_SET_FILE_NAME BASIS_MOLOPT
   POTENTIAL_FILE_NAME GTH_POTENTIALS
   &MGRID
     CUTOFF  500
     REL_CUTOFF  100
   &END MGRID
   &QS
     METHOD GPW
     EPS_DEFAULT 1.0E-12
     EPS_PGF_ORB 1.0E-12
   &END QS
   &SCF
     SCF_GUESS ATOMIC
     EPS_SCF 1.0E-9
     MAX_SCF 500
     &MIXING
         METHOD BROYDEN_MIXING
         ALPHA 0.1
         BETA 1.5
         NBROYDEN 8
     &END
   &END SCF
   &XC
     &XC_FUNCTIONAL PBE
     &END XC_FUNCTIONAL
   &END XC
   &KPOINTS
     SCHEME MONKHORST-PACK 8 8 1
   &END KPOINTS
   &PRINT
     &BAND_STRUCTURE
       ADDED_MOS 10
       FILE_NAME bandstructure.bs
       &KPOINT_SET
         NPOINTS 49
         SPECIAL_POINT GAMMA 0.0 0.0 0.0
         SPECIAL_POINT K     0.333333 0.333333 0.0
         SPECIAL_POINT M     0.0 0.5 0.0
         SPECIAL_POINT GAMMA 0.0 0.0 0.0
       &END KPOINT_SET
     &END BAND_STRUCTURE
   &END PRINT
 &END DFT
 &SUBSYS
   &CELL
     ABC                A B C            ! Comment: FILL HERE "LENGTHS" A B C from C2DB (unit: Angström)
     ALPHA_BETA_GAMMA   ALPHA BETA GAMMA ! Comment: FILL HERE "ANGLES" ALPHA BETA GAMMA from C2DB
     PERIODIC XY
   &END CELL
       &KIND S
     BASIS_SET  DZVP-MOLOPT-GTH
     POTENTIAL  GTH-PBE
   &END KIND

   &KIND Mo
     BASIS_SET  DZVP-MOLOPT-SR-GTH
     POTENTIAL  GTH-PBE
   &END KIND

   &COORD
Mo       X Y Z  ! Comment: FILL HERE POSITION OF Mo FROM XYZ FILE FROM C2DB
S        X Y Z  ! Comment: FILL HERE POSITION OF S  FROM XYZ FILE FROM C2DB
S        X Y Z  ! Comment: FILL HERE POSITION OF S  FROM XYZ FILE FROM C2DB
   &END COORD

   &TOPOLOGY
     &CENTER_COORDINATES
     &END
   &END

 &END SUBSYS
&END FORCE_EVAL