 &control
    calculation = 'relax'
    restart_mode = 'from_scratch'
    prefix = 'a001cti'
    tstress = .false.
    tprnfor = .true.
    pseudo_dir = '/data/antwerpen/204/vsc20442/pseudo/pslibrary.1.0.0/wc/PSEUDOPOTENTIALS'
    outdir = '/data/antwerpen/204/vsc20442'
    wf_collect = .true.
    verbosity='high'
    nstep = 100
 /
&SYSTEM
  ibrav = 0
  A =    7.5703200
  nat = 55
  ntyp = 4
  ecutwfc = 60
  ecutrho = 600
  spline_ps = .true.
  tot_charge = -1
  occupations = 'smearing'
  smearing ='gaussian'
  degauss = 0.01
/
 &electrons
    electron_maxstep = 800
    diagonalization = 'david'
    conv_thr =  1.0d-8
    diago_thr_init = 1e-4
    mixing_mode = 'local-TF'
    mixing_beta = 0.10
/
&ions
ion_dynamics = 'bfgs'
ion_positions = 'default'
/
ATOMIC_SPECIES
   O   15.99900   O.wc-n-kjpaw_psl.1.0.0.UPF
  Ti   47.86700  Ti.wc-spn-kjpaw_psl.1.0.0.UPF
   H   1.0079     H.wc-kjpaw_psl.1.0.0.UPF
   C   12.0107    C.wc-n-kjpaw_psl.1.0.0.UPF

ATOMIC_POSITIONS {angstrom}
Ti	0.0000000	0.0000000	1.9087670 0 0 0
Ti	3.7851600	3.7851500	1.9087670 0 0 0
Ti	3.7851600	0.0000000	1.9087670 0 0 0
Ti	0.0000000	3.7851500	1.9087670 0 0 0
Ti	1.8987801	1.9072538	6.6653189
Ti	5.6847274	5.6910109	6.6668078
Ti	5.6829787	1.9073371	6.6660252
Ti	1.8988482	5.6908822	6.6673040
Ti	7.5556487	1.8925750	4.2620477
Ti	3.7707991	5.6777250	4.2626203
Ti	3.7706326	1.8925750	4.2612651
Ti	7.5563300	5.6777250	4.2619331
Ti	1.8209799	0.0147848	8.9752324
Ti	5.6042776	3.7983526	8.9766449
Ti	5.6063519	0.0134524	8.9757859
Ti	1.8188148	3.7978378	8.9763395
O	7.5578290	0.0000000	3.8386641
O	3.7728582	3.7851500	3.8379196
O	3.7728658	0.0000000	3.8383777
O	7.5578214	3.7851500	3.8381296
O	2.0533736	1.9066709	8.6237139
O	5.8371104	5.6904280	8.6250500
O	5.8301987	1.9065346	8.6250309
O	2.0455686	5.6908670	8.6248591
O	7.5448913	1.9081774	6.2507347
O	3.7603899	5.6924947	6.2503530
O	3.7599887	1.9082834	6.2488260
O	7.5457165	5.6921388	6.2497422
O	1.8925800	0.0000000	1.5017606 0 0 0
O	5.6777400	3.7851500	1.5017606 0 0 0
O	5.6777400	0.0000000	1.5017606 0 0 0
O	1.8925800	3.7851500	1.5017606 0 0 0
O	1.7713489	0.0137931	7.0572842
O	5.5548131	3.7984964	7.0573797
O	5.5558351	0.0131875	7.0575705
O	1.7694639	3.7983299	7.0573415
O	0.0000000	1.8925750	2.3162697 0 0 0
O	3.7851600	5.6777250	2.3162697 0 0 0
O	3.7851600	1.8925750	2.3162697 0 0 0
O	0.0000000	5.6777250	2.3162697 0 0 0
O	1.8768640	1.8913335	4.6819764
O	5.6628340	5.6747953	4.6816710
O	5.6621754	1.8903645	4.6819191
O	1.8775453	5.6755599	4.6822055
O	0.1607103	0.0185624	9.5272860
O	3.9456886	3.8013277	9.5290611
O	3.9459006	0.0124531	9.5278586
O	0.1607179	3.7978681	9.5300537
C	3.3681670	3.6634367	11.7587988
H	3.9107122	2.8615381	11.2166472
H	3.2707791	3.2800956	12.8197770
H	4.0867365	4.5064364	11.8259000
C	2.1131000	4.0648547	11.0384011
H	1.4171240	3.1988251	11.0020987
H	1.5828076	4.8499215	11.6216489
K_POINTS {automatic}
3 3 1 1 1 0
CELL_PARAMETERS {alat}
  1.0000000   0.0000000   0.0000000 
  0.0000000   1.0000000   0.0000000 
  0.0000000   0.0000000   2.5213822  
