&control
    calculation='scf',
    outdir='../tmp'
    pseudo_dir = '../Pseudo_M_h',
    restart_mode='from_scratch',
    verbosity='high',
    prefix='Mo',
 /
 &system
    ibrav= 1,  a=30, nat= 34, ntyp= 2,
    ecutwfc = 80, ecutrho = 323,
	  nspin=2,
	  tot_charge=-4,
    occupations='smearing', smearing='gauss', degauss=0.01,
	starting_magnetization(1)=0.5,
    starting_magnetization(2)=0,
    assume_isolated='martyna-tuckerman',



 /
 &electrons
 electron_maxstep=800
 conv_thr = 1.0d-8
 mixing_beta      =  4.00000e-01
 startingpot      = "atomic"
 startingwfc      = "atomic+random"
 /
 &ions
 /
ATOMIC_SPECIES
# the second field, atomic mass, is not actually used 
# except for MD calculations
Mo1  95.94    Mo.pbe-n-nc.UPF
O1  15.999    O.pbe-nc.UPF



ATOMIC_POSITIONS {angstrom}
Mo1     32.980980  31.772700  30.477900
Mo1     33.179880  30.340140  34.856820
Mo1     34.930560  29.763000  32.167680
Mo1     31.225980  32.272080  33.162900
O1      33.139980  31.353180  32.778660
O1      34.802580  29.715900  34.096980
O1      34.638060  30.841440  30.606660
O1      33.821880  28.498980  31.845780
O1      36.463920  29.073900  31.878660
O1      31.804680  31.795380  34.964160
O1      34.295580  32.334420  35.031780
O1      35.821980  31.762020  32.796360
O1      30.246420  30.936420  32.780280
O1      32.089380  29.076660  34.386000
O1      33.437880  30.065280  36.515700
O1      33.127740  32.535600  28.978380
O1      31.894500  30.468960  30.209220
Mo1     32.957280  33.537540  35.942100
Mo1     32.758380  34.970100  31.563180
Mo1     31.007760  35.547240  34.252380
Mo1     34.712400  33.038160  33.257100
O1      32.798280  33.957180  33.641280
O1      31.135740  35.594340  32.322960
O1      31.300260  34.468800  35.813340
O1      32.116380  36.811260  34.574160
O1      29.474340  36.236400  34.541340
O1      34.133580  33.514860  31.455780
O1      31.642680  32.975820  31.388280
O1      30.116340  33.548280  33.623640
O1      35.691900  34.373880  33.639720
O1      33.848880  36.233580  32.034000
O1      32.500380  35.244960  29.904300
O1      32.810580  32.774640  37.441560
O1      34.043820  34.841280  36.210780


 

! this is a comment that the code will ignore
! grid below same as 8 8 8 0 0 0
K_POINTS {gamma}