input_Jancu_PRB_76_115202_2007.yaml

struct:
    name: 'GeNW'
    POSCAR_path: ./POSCAR
    NN_length:  2.7
    periodicity: [True, True, True]
    bond_cut:
        HH:
            NN: null
        HGe:
            NN: 2.7
        GeGe:
            NN: 2.7

kpt_paths:
    kpt_den: 100
    sp_kpts:
       # - [[0., 0., 0.], [0.5, 0.5, 0.5]]
       - [[0.5, 0.5, 0.5], [0., 0., 0.], [0., 0.5, 0.5], [0.25, 0.625, 0.625]]
       - [[0.375, 0.75, 0.375], [0., 0., 0.]]


orbitals:
    Ge:
        ['s', 'px', 'py', 'pz', 'dxy', 'dyz', 'dxz', 'dx2-y2', 'dz2', 'S']


params:
#Ge : Phys Rev B 76, 115202 (2007), Jancu et al
#H : APL Vol 77 No 8 21 August 2000, Niquet et al
    #H:
     #   e_s: 0.20505

    Ge:
        e_s: -3.44070
        e_p: 4.13420
        e_d: 13.2395
        e_S: 19.1761
        lambda: 0.1325 # so far, only for p-orbitals

    #HH:
     #   V_sss: 11111

    #HGe:
     #   V_sss: -3.61897
      #  V_sps: 4.08147
       # V_sds: 0
        #V_sSs: 0
    
    GeGe:
        V_sss: -1.5319
        V_SSs: -3.5836
        V_sSs: -1.9099
        V_sps: 2.7737
        V_Sps: 2.0249
        V_sds: -3.1063
        V_Sds: -0.8989
        V_pps: 4.0981
        V_ppp: -1.5223
        V_pds: -1.8229
        V_pdp: 1.9001
        V_dds: -1.2172
        V_ddp: 2.5054
        V_ddd: -2.1389

scale_params:
    GeGe:
        null
    #HH:
     #   null
    #HGe:
     #   null