&GLOBAL PROJECT WO3-kp-bs RUN_TYPE ENERGY 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 &QS EXTRAPOLATION USE_GUESS ! required for K-Point sampling &END QS &SCF SCF_GUESS ATOMIC EPS_SCF 1.0E-6 MAX_SCF 300 ADDED_MOS 2 &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 &KPOINTS SCHEME MONKHORST-PACK 3 3 1 SYMMETRY OFF WAVEFUNCTIONS REAL FULL_GRID .TRUE. PARALLEL_GROUP_SIZE 0 &END KPOINTS &PRINT &BAND_STRUCTURE ADDED_MOS 2 FILE_NAME WO3.bs &KPOINT_SET UNITS B_VECTOR SPECIAL_POINT ??? #GAMA SPECIAL_POINT ??? #X SPECIAL_POINT ??? #M SPECIAL_POINT ??? #GAMA SPECIAL_POINT ??? #R SPECIAL_POINT ??? #M NPOINTS ??? &END &END BAND_STRUCTURE &END PRINT &END DFT &SUBSYS &CELL ABC [angstrom] 3.810000 3.810000 3.810000 PERIODIC XYZ MULTIPLE_UNIT_CELL 1 1 1 &END CELL &TOPOLOGY MULTIPLE_UNIT_CELL 1 1 1 &END TOPOLOGY &COORD SCALED W 0.0 0.0 0.0 O 0.5 0.0 0.0 O 0.0 0.5 0.0 O 0.0 0.0 0.5 &END &KIND W ELEMENT W BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE &END KIND &KIND O ELEMENT O BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE &END KIND &END SUBSYS &END FORCE_EVAL