 &CONTROL
    calculation   = 'bands'
    restart_mode  = 'from_scratch'
    prefix        = 'ScSI'
    wf_collect    = .false.
    pseudo_dir    = '/home/sgao45/pseudo/'
    wfcdir        = './'
    outdir        = './'
    verbosity     = 'high'
/
 &SYSTEM
    ibrav = 8, a = 7.85, b= 10.19, c = 8.91, nat = 25, ntyp = 4, vdw_corr = 'DFT-D3'
    ecutwfc = 70, nspin = 1, nbnd = 200
/
 &ELECTRONS
    conv_thr      =  1.0d-8
/
ATOMIC_SPECIES
 Sc 45.0 Sc_ONCV_PBE_sr.upf
 S 32.0 S_ONCV_PBE_sr.upf
 I 127.0 I_ONCV_PBE_sr.upf
 Li 7.0 Li_ONCV_PBE_sr.upf
ATOMIC_POSITIONS {crystal}
Sc            0.1213718658        0.3766034060        0.1053897655
Sc            0.3750000000        0.1250000000        0.9037590282
S             0.1270888756        0.1250000000        0.0937805880
S             0.3750000000        0.3744727415        0.9209063009
I             0.1245285342        0.1250000000        0.6602166877
I             0.3750000000        0.3864429862        0.3515969991
Sc            0.6286281342        0.3766034060        0.1053897655
Sc            0.8750000000        0.1250000000        0.9075762457
S             0.6229111244        0.1250000000        0.0937805880
S             0.8750000000        0.3739502198        0.9161765592
I             0.6254714658        0.1250000000        0.6602166877
I             0.8750000000        0.3751114790        0.3473254165
Sc            0.1213718658        0.8733965940        0.1053897655
Sc            0.3750000000        0.6250000000        0.8946630314
S             0.1249702688        0.6250000000        0.0852462755
S             0.3750000000        0.8755272585        0.9209063009
I             0.1245929985        0.6250000000        0.6564249605
I             0.3750000000        0.8635570138        0.3515969991
Sc            0.6286281342        0.8733965940        0.1053897655
Sc            0.8750000000        0.6250000000        0.8953723977
S             0.6250297312        0.6250000000        0.0852462755
S             0.8750000000        0.8760497802        0.9161765592
I             0.6254070015        0.6250000000        0.6564249605
I             0.8750000000        0.8748885210        0.3473254165
Li            0.3750000000        0.1250000000        0.4151694962
K_POINTS {crystal_b}
6
 0.00000000  0.00000000  0.00000000  15
 0.00000000  0.50000000  0.00000000  20 
 0.50000000  0.50000000  0.00000000  15 
 0.50000000  0.00000000  0.00000000  20
 0.00000000  0.00000000  0.00000000  18
 0.00000000  0.00000000  0.50000000  1

