&control
    calculation='relax'
    title='Optimization of CeO2'
    restart_mode='from_scratch',
    prefix='CeO2'
    etot_conv_thr = 1.0D-04
    nstep = 1000
    pseudo_dir = '',
    outdir = '',
/
 &system
 ibrav= 14,
    celldm(1)= 21.690274897 ,
    celldm(2)= 1,
    celldm(3)= 1,
    celldm(4)= 0.5,
    celldm(5)= 0.5,
    celldm(6)= 0.5, 
    nat=81, 
    ntyp=2,
    ecutwfc = 40,
    occupations='smearing',
    smearing='gaussian',
    degauss=0.02,
    nosym=.TRUE.,
    lda_plus_u = .true.,
    Hubbard_U(1)=5,
/
 &electrons
    diagonalization ='david'
    conv_thr = 1.0D-6
    mixing_mode ='TF'
    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         16.46069        9.51298        1.98377
O         20.32320       11.74389        8.10525
O         18.37500       10.61985        4.99989
O         12.64541        2.91176        1.92921
O         10.72245        3.88526        0.28769
O         16.46074        5.05567        8.10447
O         14.47959        4.03114        4.96026
O         16.45960        7.30186        4.99996
O         14.53076        6.22171        6.55178
O         14.53136        6.17893        1.92924
Ce        14.54926        8.41062        1.12698
Ce        12.60458        5.11377        1.06650
Ce        14.49290        6.20079        4.23975
O         12.38621        7.16040        5.08124
O         10.72151        6.20127        1.44114
O         12.60767        9.50934        1.92965
O         12.72788        7.35872        0.28730
O         10.72096        8.12225        3.39855
O         14.48075        8.37157        3.51842
O         12.38488        5.24007        3.39776
Ce        10.72184        8.37545        1.06809
O          8.83542        9.51058        1.92934
O          8.71657        7.35918        0.28844
O         18.35923        8.41835        8.13505
Ce        18.38487       10.62492        7.33519
Ce        16.46085        7.29265        7.33507
O         14.56303        8.41817        8.13476
O         16.46088       11.70559        8.13395
O         16.46206        9.51289        6.56378
Ce        16.46094        9.51330        4.27431
O         14.54546       10.61864        5.00048
Ce        12.60725        9.46627        4.24035
Ce        14.53853       10.62389        7.33504
O         12.60210       11.74160        8.10374
O         10.72265       10.54259        4.96228
O         12.64406        9.48800        6.55087
Ce        10.72161        1.78133        1.12685
O          8.79929        2.91354        1.92940
O          8.84236        0.65994        0.37687
O          6.89842        1.78163        3.47999
O         10.72090        1.85912        3.51796
Ce         6.90536        1.77738        1.14529
O          4.98198        2.88803        1.91658
O          3.08477        3.98293        0.34543
O          6.88083        3.98338        0.34553
O          4.98245        0.69610        0.34598
Ce        14.54912        3.99140        7.35333
O         12.72735        5.04187        8.19246
O         12.60914        2.89082        6.55147
Ce        12.60743        2.93416        4.23963
O         10.72265        4.27912        5.08206
Ce        10.72192        6.20055        4.24028
Ce         8.83658        2.93483        4.24001
Ce        10.72210        4.02570        7.41238
O          8.71596        5.04178        8.19305
O          6.96313        4.02948        4.96211
O          9.05917        7.16059        5.08301
O          9.05760        5.24060        3.39944
O          6.91267        6.22263        6.55122
O         10.72248        6.19992        7.03994
O          8.83634        2.89163        6.55017
Ce         8.83892        5.11378        1.06790
O          6.91288        6.17952        1.92864
Ce         6.89501        8.40998        1.12725
Ce         4.98301        5.10859        1.14534
Ce         6.95091        6.20026        4.24070
O          4.98335        7.34593        0.37575
O          6.96469        8.36979        3.52041
O          4.98404        5.09830        3.48022
Ce        12.60490        7.28757        7.41262
O         10.72119        8.51610        8.19281
Ce        10.72242       10.62014        7.35366
Ce         8.83933        7.28746        7.41396
O          8.79845        9.48974        6.55123
Ce         8.83653        9.46716        4.24087
Ce         3.05922        1.77634        1.14526
O          1.12075        0.65740        0.37530
O          3.06843        1.78118        3.48045
Ce         6.89485        3.99062        7.35346
O          4.98343        2.88805        6.49697
Ce         4.98294        2.88768        4.20621
K_POINTS  automatic
2 2 2 0 0 0
