&control
    calculation = 'relax'
    restart_mode='from_scratch',
    prefix='FeS_O2_2v6',
pseudo_dir = '../pseudo'
outdir = 'FeS_O2_2v6'
    tstress = .true.
    tprnfor = .true.
	forc_conv_thr= 1.0D-4

 /
 &system
    ibrav=0
    nat= 50
    ntyp= 3
    ecutwfc=80.0
    input_dft='PBE'
    occupations='smearing'
    smearing='gauss'
    degauss=0.001
    starting_charge(1)=+2
    starting_charge(2)=-2
 /
 &electrons
    electron_maxstep=300
    scf_must_converge=.false.
    diagonalization='cg'
    mixing_mode = 'local-TF'
    mixing_beta = 0.3
    conv_thr =  1.0d-5


 /
&ions
ion_dynamics='bfgs'
/
&cell
cell_dynamics = 'bfgs'
cell_dofree='2Dxy'
 press = 1.D-3
/
 
ATOMIC_SPECIES
 Fe 55.85  Fe.pbe-spn-kjpaw_psl.1.0.0.UPF
 S  32.07  S.pbe-nl-kjpaw_psl.1.0.0.UPF
 O  16.00  O.pbe-n-kjpaw_psl.1.0.0.UPF
 
ATOMIC_POSITIONS angstrom 

Fe	2.49381857	0.66313464	0.58876951
Fe	3.06297258	2.45478423	2.41751498
Fe	5.24460064	1.38386787	5.20479265
Fe	-0.06088169	-0.01308473	1.44500816
Fe	1.0285839	1.91422791	4.64297997
Fe	2.45146887	0.64429704	6.24572142
S	0.4297035	1.76207222	-0.00110221
S	1.75307423	0.4635516	2.82574111
S	3.23819796	2.49832174	5.31235631
S	3.65740037	2.61579422	0.16444915
S	5.18168334	1.37129806	2.8900317
S	0.33914788	0.08702771	6.29214702
Fe	8.98236967	0.73335993	0.58876951
Fe	9.55152368	2.52500951	2.41751498
Fe	11.73315174	1.45409316	5.20479265
Fe	6.42766941	0.05714055	1.44500816
Fe	7.517135	1.9844532	4.64297997
Fe	8.94001997	0.71452232	6.24572142
S	6.9182546	1.8322975	-0.00110221
S	8.24162534	0.53377689	2.82574111
S	9.72674906	2.56854702	5.31235631
S	10.14595147	2.6860195	0.16444915
S	11.67023444	1.44152334	2.8900317
S	6.82769898	0.157253	6.29214702
Fe	1.6805842	3.73853091	0.58876951
Fe	2.2497382	5.5301805	2.41751498
Fe	4.43136626	4.45926414	5.20479265
Fe	-0.87411606	3.06231154	1.44500816
Fe	0.21534952	4.98962419	4.64297997
Fe	1.63823449	3.71969331	6.24572142
S	-0.38353088	4.83746849	-0.00110221
S	0.93983986	3.53894787	2.82574111
S	2.42496358	5.57371801	5.31235631
S	2.844166	5.69119049	0.16444915
S	4.36844896	4.44669433	2.8900317
S	-0.4740865	3.16242398	6.29214702
Fe	8.1691353	3.8087562	0.58876951
Fe	8.73828931	5.60040578	2.41751498
Fe	10.91991736	4.52948943	5.20479265
Fe	5.61443504	3.13253682	1.44500816
Fe	6.70390063	5.05984947	4.64297997
Fe	8.1267856	3.78991859	6.24572142
S	6.10502023	4.90769377	-0.00110221
S	7.42839096	3.60917316	2.82574111
S	8.91351469	5.64394329	5.31235631
S	9.3327171	5.76141577	0.16444915
S	10.85700006	4.51691961	2.8900317
S	6.01446461	3.23264927	6.29214702
O	8.1267856	3.78991859	7.74572142
O	8.1267856	3.78991859	8.774541593


*

CELL_PARAMETERS (angstrom)
     12.97710221        0.14045057        0.00000000
     -1.62646875        6.15079254        0.00000000
      0.00000000        0.00000000       22.12000000

K_POINTS automatic
  5 5 2 0 0 0  

