&CONTROL
calculation = 'vc-relax'
verbosity = 'low',
restart_mode = 'from_scratch',
prefix = 'MoS2_vc-relax_K_system'
pseudo_dir ='*** ',
    outdir='**** ',
disk_io = 'low'
etot_conv_thr=1.0D-4,
forc_conv_thr=1.0D-3
/ 
&system
ibrav=0,
nat=28, ntyp=3,
ecutwfc= 30, ecutrho= 300,
nosym=.true., noinv=.true.
occupations='smearing'
degauss=0.02, nspin= 2,starting_magnetization(2) = 0.1D0,
smearing='mp'
vdw_corr='Grimme-D2'
/
&electrons
electron_maxstep=1000,
diagonalization='david',
conv_thr    = 1.D-6
mixing_beta = 0.3D0
mixing_mode = 'local-TF'
/ 
&ions
/
&cell
cell_dofree=2Dxy,
cell_factor=3.5,
/
ATOMIC_SPECIES
K 39.098300 K.pz-mt_fhi.UPF 
Mo 95.940000 Mo.pz-mt_fhi.UPF 
S 32.065000 S.pz-mt_fhi.UPF

K_POINTS gamma
CELL_PARAMETERS (angstrom)
    9.4811960450    0.0000000000    0.0000000000
   -4.7405980230    8.2109566330    0.0000000000
    0.0000000000    0.0000000000   12.2949969640

ATOMIC_POSITIONS (crystal)
Mo       0.256931747   0.191774097   0.314260973
Mo       0.083026024   0.449081128   0.215417914
Mo      -0.083337498   0.687093031   0.404456822
Mo       0.600515003   0.321134966   0.547540411
Mo       0.485269812   0.733571573   0.840313234
Mo       0.370581942   0.575257412   0.430028657
Mo       0.623385095   0.185999275   0.277122057
Mo       0.859646360   0.676312221   0.825959690
Mo       0.752267794   0.831216107   0.595648296
S        0.141414808   0.079119205   0.079864712
S        0.177129004   0.399956185  -0.024265135
S        0.168954895   0.739505230   0.016556687
S        0.526594031   0.015073122   0.035790889
S        0.619664357   0.541421684   0.242028527
S        0.633975056   0.835395359   0.221817378
S        0.852925901   0.077341524  -0.208931582
S        0.837413406   0.367421027   0.007220757
S        0.809632562   0.769403977   0.088109072
S        0.145303977   0.029454577   0.556133614
S        0.372284730   0.454379977   0.666605678
S        0.268640674   0.820602885   0.316205380
S        0.445329285  -0.105443128   0.595361105
S        0.513520349   0.423056630   0.970702298
S        0.533276075   1.132913251   0.788465969
S        0.906262544   0.163524959   0.414520980
S        0.965345734   0.511011634   0.649427451
S        1.185239566   1.055166849   0.816440338
K        0.683621766   0.715303242   1.180623826
