Open Log ' Sc.log ' # Set output files Open Error ' Sc.error ' Open output ' Sc.out ' Psi_Memory 800 Proj_Memory 100 Ylm_Memory 100 Bloch_Memory 100 Max_AtomTypes 1 MAx_Specific_Atoms 1 Max_TotalPsi 25 MinPsi 20 SuperCell # Define the crystal Scale 08.5 A ( 0.50000000, 0.5000000, 0.000000) B ( 0.000000, 0.5000000, 0.5000000) C ( 0.5000000, 0.000000, 0.5000000) Gauss_Width 0.001 BZ_Method GAUSS Include ' /gpfs0/physp2/harrisdt/paw/Sc/SolidData/SharedFiles/888 ' Include ' /gpfs0/physp2/harrisdt/paw/Sc/SolidData/SharedFiles/fcc.sym ' End PlaneWave_CutOffs Gcut_LOW 5 Gcut_HIGH 10 End Include ' /gpfs0/physp2/harrisdt/paw/Sc/SolidData/SharedFiles/Sc-LDA-potentialfile ' Atom_List FRAC_POSITION Sc1 Sc ( 0.0000000,0.0,0.0) End FORCES_ALWAYS_CALC_H Mix_Veff V_NewMix 0.4 0.2 Dij_NewMix 0.4 0.2 Mix_SecondValue 0.2 Store_Lowest_Energy ' Sc ' Set_Name Force_Name ' Sc.forces' Set_Name Position_Archive_Name ' Sc.positions' Initialize_System Relax charge 50 1.E-7 Quit