&CONTROL
calculation = 'scf',
prefix='CrS2',
pseudo_dir = '/home/wji/work/soft/qe/pseudo',
tprnfor=.true.,
tstress=.true.,
disk_io='low',
wf_collect=.true.,
wfcdir='./wfc',
!nstep = 100,
etot_conv_thr = 2.0D-8,
forc_conv_thr = 2.0D-6,
/
&SYSTEM
ibrav= 8,
a=3.289047338, !len_a
b=5.412593089, !len_b
c=20,
nat=6,
ntyp=3,
ecutwfc =50.0,
ecutrho=600.0,
occupations = 'smearing',
degauss = 0.0037,
smearing = 'gaussian',
nbnd=64,
!la2F = .true.,(for interaction between phonon and electron)
input_dft = "PBE"
nspin = 2,
starting_magnetization(1) = 4.5,
starting_magnetization(2) = -4.5,
starting_magnetization(3) = 0,
lda_plus_U = .true.,
U_projection_type = 'atomic',
Hubbard_U(1) = 1D-40,
Hubbard_alpha(1) = 0,
Hubbard_U(2) = 1D-40,
Hubbard_alpha(2) = 0,
Hubbard_U(3) = 0,
Hubbard_alpha(3) = 0,
Hubbard_J0(1) = 1D-40,
Hubbard_beta(1) = 0,
Hubbard_J0(2) = 1D-40,
Hubbard_beta(2) = 0,
Hubbard_J0(3) = 0,
Hubbard_beta(3) = 0,
/
&ELECTRONS
electron_maxstep = 200,
!mixing_beta = 0.3,
conv_thr =  3.67d-9
/
&IONS
/
&CELL
!cell_dynamics='bfgs',
!press=0.0000000,
!press_conv_thr=0.5,
!cell_dofree='2Dxy',
/
ATOMIC_SPECIES
Cr1 52.0    Cr.pbe-spn-kjpaw_psl.1.0.0.UPF
Cr2 52.0    Cr.pbe-spn-kjpaw_psl.1.0.0.UPF
S1  32.1    S.pbe-n-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS  {crystal}
Cr1      0.000000000   0.000000000   0.500000000 !Cr3
Cr2      0.500000000   0.500000000   0.500000000
S1       0.000000000   0.339860824   0.428618627
S1       0.000000000   0.660139176   0.571381357
S1       0.500000000   0.839860674   0.428618604
S1       0.500000000   0.160139326   0.571381380
K_POINTS {automatic}
16 10 1 0 0 0