&control
    calculation='scf'
    title='scf of (111) plane of CeO2'
    restart_mode='from_scratch',
    prefix='CeO2'
    etot_conv_thr = 1.0D-06
    nstep = 100000
    pseudo_dir = '',
    outdir = '',
/
 &system
 ibrav= 14,
    celldm(1)= 21.6902765,
    celldm(2)= 1,
    celldm(3)= 2.306847883,
    celldm(4)= 0.5,
    celldm(5)= 0.5,
    celldm(6)= 0.5, 
    nat=81, ntyp=2,
    ecutwfc = 25,
    ecutrho = 250,
    nspin = 1,
    starting_magnetization(1) = 0.5,
    occupations='smearing',
    smearing='mp',
    degauss=0.2,
    nosym=.TRUE.,
    lda_plus_u = .true.,
    Hubbard_U(1)=1D-40,
    Hubbard_alpha(1)=0.08,
/
 &electrons
    diagonalization ='david'
    conv_thr = 1.0D-8
    diago_thr_init = 1D-11
    mixing_mode ='TF'
    mixing_ndim = 20
    mixing_beta = 0.1
    electron_maxstep=1000,
/
 &ions
    ion_dynamics='bfgs'
/
ATOMIC_SPECIES
 Ce  140.116    Ce.pbe-mt_fhi.UPF
 O   15.9994    O.pbe-mt_fhi.UPF
 
ATOMIC_POSITIONS (angstrom)
O       16.525000000   9.383000000   1.871000000    0   0   0
O       20.307324354  11.683367354   8.119639617
O       18.409000000  10.566000000   4.984000000    0   0   0
O       12.631000000   2.796000000   2.027000000    0   0   0
O       10.750000000   3.870000000   0.406000000    0   0   0
O       16.467034523   5.106841162   8.235866969
O       14.515000000   3.980000000   5.140000000    0   0   0
O       16.462000000   7.273000000   5.062000000    0   0   0
O       14.559691134   6.182845976   6.623284117
O       14.578000000   6.090000000   1.949000000    0   0   0
Ce      14.611000000   8.273000000   1.099000000    0   0   0
Ce      12.664000000   4.980000000   1.178000000    0   0   0
Ce      14.548000000   6.163000000   4.291000000    0   0   0
O       12.636000000   7.310000000   5.012000000    0   0   0
O       10.752000000   6.127000000   1.898000000    0   0   0
O       12.699000000   9.420000000   1.820000000    0   0   0
O       12.697000000   7.163000000   0.328000000    0   0   0
O       10.755000000   8.384000000   3.391000000    0   0   0
O       14.580000000   8.346000000   3.441000000    0   0   0
O       12.633000000   5.053000000   3.519000000    0   0   0
Ce      10.785000000   8.310000000   1.049000000    0   0   0
O        8.873000000   9.458000000   1.770000000    0   0   0
O        8.871000000   7.201000000   0.278000000    0   0   0
O       18.394244668   8.400672163   8.166419826
Ce      18.392086498  10.581453864   7.306463371
Ce      16.473113466   7.296088991   7.376213045
O       14.547091910   8.412764722   8.141340083
O       16.462232263  11.693774834   8.088128035
O       16.478315004   9.480418450   6.544385827
Ce      16.494000000   9.456000000   4.212000000    0   0   0
O       14.583000000  10.603000000   4.933000000    0   0   0
Ce      12.669000000   9.494000000   4.162000000    0   0   0
Ce      14.551961397  10.591205386   7.260686796
O       12.632592598  11.712533293   8.043920511
O       10.757000000  10.641000000   4.883000000    0   0   0
O       12.641436670   9.490267954   6.495239515
Ce      10.717000000   1.687000000   1.256000000    0   0   0
O        8.805000000   2.834000000   1.977000000    0   0   0
O        8.803000000   0.577000000   0.485000000    0   0   0
O        6.861000000   1.798000000   3.547000000    0   0   0
O       10.687000000   1.760000000   3.598000000    0   0   0
Ce       6.891000000   1.724000000   1.206000000    0   0   0
O        4.980000000   2.872000000   1.926000000    0   0   0
O        3.098000000   3.945000000   0.305000000    0   0   0
O        6.924000000   3.908000000   0.356000000    0   0   0
O        4.977000000   0.615000000   0.434000000    0   0   0
Ce      14.547581658   3.995720272   7.445856712
O       12.622244458   5.116529938   8.204087420
O       12.631497091   2.889258248   6.688218008
Ce      12.601000000   2.870000000   4.369000000    0   0   0
O       10.689000000   4.017000000   5.090000000    0   0   0
Ce      10.722000000   6.201000000   4.240000000    0   0   0
Ce       8.775000000   2.908000000   4.319000000    0   0   0
Ce      10.708007999   4.006642568   7.399013545
O        8.793284039   5.135225211   8.160295368
O        6.864000000   4.055000000   5.039000000    0   0   0
O        8.810000000   7.348000000   4.961000000    0   0   0
O        8.808000000   5.091000000   3.469000000    0   0   0
O        6.891601405   6.217110283   6.532898244
O       10.725848144   6.192849064   6.572408603
O        8.795929751   2.898921669   6.639262302
Ce       8.838000000   5.017000000   1.127000000    0   0   0
O        6.926000000   6.165000000   1.848000000    0   0   0
Ce       6.959000000   8.348000000   0.998000000    0   0   0
Ce       5.012000000   5.055000000   1.077000000    0   0   0
Ce       6.896000000   6.238000000   4.190000000    0   0   0
O        5.045000000   7.238000000   0.227000000    0   0   0
O        6.929000000   8.421000000   3.340000000    0   0   0
O        4.982000000   5.128000000   3.418000000    0   0   0
Ce      12.635349881   7.305655407   7.330487395
O       10.718255293   8.432364720   8.093813080
Ce      10.723044490  10.613136696   7.215846274
Ce       8.808613064   7.323301582   7.284775976
O        8.810797390   9.511362679   6.454059957
Ce       8.843000000   9.531000000   4.111000000    0   0   0
Ce       3.066000000   1.762000000   1.155000000    0   0   0
O        1.151000000   0.652000000   0.384000000    0   0   0
O        3.035000000   1.835000000   3.497000000    0   0   0
Ce       6.880501695   4.026929225   7.353998889
O        4.965300136   2.924051045   6.596489658
Ce       4.949000000   2.945000000   4.268000000    0   0   0
K_POINTS  automatic
2 2 1 0 0 0
