Control{
    condition = initial
}
accuracy{
    cutoff_wf =  25.00  rydberg
    cutoff_cd =  225.00  rydberg
    ksampling{
       mesh{  nx = 4, ny =  4, nz =  4  }
    } 
    num_bands = 24
 
    xctype = libxc
    libxc{
       exch_name = GGA_X_PBE_SOL,       corr_name = GGA_C_PBE_SOL
    } 

    initial_wavefunctions = random_numbers
    initial_charge_density = atomic_charge_density

    scf_convergence{
        delta_total_energy = 1.0E-8 Hartree
    }
    force_convergence{
        max_force = 2.0E-4 Hartree/Bohr
    }
    smearing{
           method = parabolic ! {parabolic|tetrahedral}
           width  = 0.05 eV
    }
}
structure{
    unit_cell_type = bravais
    unit_cell{
       #units angstrom
        a = 5.43,  b = 5.43,  c = 5.43
        alpha = 90, beta = 90, gamma = 90
    }
    symmetry{
        method = automatic
    }
    atom_list{
       atoms{
          #default mobile=yes
          #tag  element    rx       ry       rz
                 Si        0.00     0.00     0.00
                 Si        0.25     0.25     0.25
                 Si        0.50     0.50     0.00
                 Si        0.75     0.75     0.25
                 Si        0.00     0.50     0.50
                 Si        0.25     0.75     0.75
                 Al        0.50     0.00     0.50
                 P         0.75     0.25     0.75
       }
    }
    element_list{ #tag element  atomicnumber
                          Si        14
                          Al        13
                          P         15
    }
}
printlevel{
   gap = 2
   totalcharge = 2
}
