 &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 = 7.90, b= 5.09, c = 8.94, nat = 13, ntyp = 4, vdw_corr = 'DFT-D3'
    ecutwfc = 70, nspin = 1, occupations = 'smearing', degauss = 0.02
/
 &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            0.1172491617        0.7500000000        0.0951459288
Sc            0.3750000000        0.2500000000        0.9048002657
S             0.1273818912        0.2500000000        0.0926090522
S             0.3750000000        0.7500000000        0.9168221937
I             0.1226284858        0.2500000000        0.6607040842
I             0.3750000000        0.7500000000        0.3455867678
Sc            0.6327508383        0.7500000000        0.0951459288
Sc            0.8750000000        0.2500000000        0.9109987886
S             0.6226181088        0.2500000000        0.0926090522
S             0.8750000000        0.7500000000        0.9079079508
I             0.6273715142        0.2500000000        0.6607040842
I             0.8750000000        0.7500000000        0.3414029334
Li            0.3750000000        0.2500000000        0.4493785816
K_POINTS automatic
 4 6 4 1 1 1

