 &CONTROL
    calculation   = 'scf'
    restart_mode  = 'from_scratch'
    prefix        = 'ScSI'
    wf_collect    = .true.
    tstress       = .true.
    tprnfor       = .true.
    pseudo_dir    = '/home/sgao45/pseudo/'
    wfcdir        = './'
    outdir        = './'
/
 &SYSTEM
    ibrav = 8, a = 4.00, b= 5.08, c = 8.91, nat = 7, ntyp = 4, vdw_corr = 'DFT-D3'
    ecutwfc = 70, nspin = 1, occupations = 'smearing', degauss = 0.05
/
 &ELECTRONS
    conv_thr      =  1.0d-9
/
 &IONS
/
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            0.2500000000        0.7500000000        0.0838078121
Sc            0.7500000000        0.2500000000        0.9199395576
S             0.2500000000        0.2500000000        0.1014829012
S             0.7500000000        0.7500000000        0.9062374728
I             0.2500000000        0.2500000000        0.6595388437
I             0.7500000000        0.7500000000        0.3421746937
Li            0.7500000000        0.2500000000        0.4468187188
K_POINTS automatic
 8 6 4 0 0 0

