&control
    calculation='relax'
    title='Optimization of CeO2'
    restart_mode='from_scratch',
    prefix='CeO2'
    etot_conv_thr = 1.0D-04
    nstep = 1000
    pseudo_dir = '',
    outdir = '/output',
/
 &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 = 30,
    ecutrho=300,
    occupations='smearing',
    smearing='gaussian',
    degauss=0.002,
    nosym=.TRUE.,
    lda_plus_u = .true.,
    Hubbard_U(1)=5,
/
 &electrons
    diagonalization ='david'
    conv_thr = 1.0D-6
    mixing_mode ='local-TF'
    mixing_beta = 0.3
    electron_maxstep=1000,
/
 &ions
    ion_dynamics='bfgs'
/
ATOMIC_SPECIES
 Ce  140.116    Ce.GGA-PBE-paw-v1.0.UPF
 O   15.9994    O_pbe_v1.2.uspp.F.UPF

 
ATOMIC_POSITIONS (angstrom)
   O        7.65231        4.10007        7.98163
   O        7.65231        1.95572        6.33195
  Ce        5.73923        3.02789        7.15679
   O        5.73923        3.12222        4.81566
   O        3.82615        4.28872        3.29937
   O        3.82616        1.95572        6.33195
   O        5.73923        5.26658        6.46534
  Ce        3.82616        2.05004        3.99082
   O        3.82615        2.14436        1.64968
   O        1.91308        0.97786        3.16597
   O        3.82615        0.00000        0.00000
   O        5.73923        0.97786        3.16597
  Ce        1.91308        1.07218        0.82484
   O        0.00000        0.00000        0.00000
   O        1.91308        3.31086        0.13339
   O       13.39154        7.41094        8.11502
   O       11.47846       10.72180        8.24841
   O        9.56539        7.41094        8.11502
   O       11.47846        8.57744        6.59873
  Ce        9.56539        9.64962        7.42357
   O        9.56539        9.74394        5.08244
   O        7.65231        8.57744        6.59873
   O       15.30462        4.10008        7.98163
   O       11.47847        4.10007        7.98163
  Ce        9.56539        3.02789        7.15679
  Ce       11.47847        6.33876        7.29018
  Ce       13.39154        3.02790        7.15679
   O       13.39154        3.12222        4.81566
   O       11.47846        6.43308        4.94905
   O        9.56539        3.12222        4.81566
   O        9.56539        5.26658        6.46534
   O       11.47846        4.28872        3.29936
   O       11.47847        1.95572        6.33195
   O       13.39154        5.26658        6.46534
  Ce        7.65231        6.33876        7.29018
   O        7.65231        6.43308        4.94905
  Ce        5.73923        5.36090        4.12421
  Ce        7.65231        8.67176        4.25760
  Ce        9.56539        5.36090        4.12421
   O        9.56539        5.45522        1.78307
   O        7.65231        8.76608        1.91647
   O        5.73923        5.45522        1.78307
   O        5.73923        7.59958        3.43276
   O        7.65231        6.62172        0.26678
   O        7.65231        4.28872        3.29936
   O        9.56539        7.59958        3.43276
  Ce        5.73923        7.69390        1.09162
   O        3.82615        6.62172        0.26678
  Ce       11.47847        2.05004        3.99081
   O       11.47846        2.14436        1.64968
   O        9.56539        0.97786        3.16597
  Ce        7.65231        2.05004        3.99082
   O        7.65231        2.14436        1.64968
  Ce        5.73923        1.07218        0.82484
  Ce        7.65231        4.38304        0.95823
  Ce        9.56539        1.07218        0.82484
   O        5.73923        3.31086        0.13339
   O        7.65231        0.00000        0.00000
   O        9.56539        3.31086        0.13339
  Ce        3.82615        4.38304        0.95823
   O       19.13077       10.72180        8.24841
   O       17.21770        7.41094        8.11502
   O       15.30462       10.72180        8.24841
  Ce       13.39154        9.64962        7.42357
  Ce       17.21770        9.64962        7.42357
   O       17.21770        9.74394        5.08244
   O       13.39154        9.74394        5.08244
   O       15.30462        8.57744        6.59873
  Ce       15.30462        6.33876        7.29018
   O       15.30462        6.43308        4.94905
  Ce       13.39154        5.36090        4.12421
  Ce       15.30462        8.67176        4.25760
   O       15.30462        8.76608        1.91646
   O       13.39154        5.45522        1.78307
   O       13.39154        7.59958        3.43276
  Ce       11.47846        8.67176        4.25760
   O       11.47846        8.76608        1.91646
  Ce        9.56539        7.69390        1.09162
  Ce       13.39154        7.69390        1.09162
   O       11.47846        6.62172        0.26678
  Ce       11.47846        4.38304        0.95823
K_POINTS  automatic
2 2 2 0 0 0
