&CONTROL
     restart_mode='from_scratch',
     calculation='scf',
     pseudo_dir='/data/tse/espresso-5.0/pseudo',
    prefix = 'Al2O3_exc2'
     tstress = .false.,
     tprnfor = .false.,
     wf_collect = .true.,
     wfcdir = './',
     outdir='./'
/
   &SYSTEM
ibrav=0,
celldm(1)=1.889726,
nat= 156, ntyp= 3,
ecutwfc= 80,
occupations='smearing',
smearing='mv',
degauss=0.000000000000001,
nbnd = 620,
nosym = .false.,
/
   &electrons
   electron_maxstep = 100
   conv_thr = 1.0d-1
   mixing_mode = 'plain'
   mixing_beta = 0.1
   mixing_ndim = 12
   diagonalization = 'david'
   diago_david_ndim = 4
   diago_full_acc = .true.
   startingwfc = 'random'
/
ATOMIC_SPECIES
  Al 26.98 Al.pw-mt_fhi.UPF 
   O 16.00 O.pw-mt_fhi.UPF
  Si 28.09 Si.pw-mt_fhi.UPF

CELL_PARAMETERS alat 
5.4307000000 0.0000000000 0.0000000000
-0.9430311585 5.3481954643 0.0000000000
0.0000000000 0.0000000000 93.9336000000

ATOMIC_POSITIONS crystal
Si       0.000000000     0.000000000     0.359920000
Si       0.000000000     0.500000000     0.037030000
Si       0.500000000     0.000000000     0.037030000
Si       0.500000000     0.500000000     0.359920000
Si       0.750000000     0.250000000     0.051710000
Si       0.250000000     0.250000000     0.022360000
Si       0.250000000     0.750000000     0.051710000
Si       0.750000000     0.750000000     0.022360000
Si       0.000000000     0.000000000     0.066390000
Si       0.000000000     0.500000000     0.095740000
Si       0.500000000     0.000000000     0.095740000
Si       0.500000000     0.500000000     0.066390000
Si       0.750000000     0.250000000     0.110420000
Si       0.250000000     0.250000000     0.081060000
Si       0.250000000     0.750000000     0.110420000
Si       0.750000000     0.750000000     0.081060000
Si       0.000000000     0.000000000     0.125090000
Si       0.000000000     0.500000000     0.154450000
Si       0.500000000     0.000000000     0.154450000
Si       0.500000000     0.500000000     0.125090000
Si       0.750000000     0.250000000     0.169120000
Si       0.250000000     0.250000000     0.139770000
Si       0.250000000     0.750000000     0.169120000
Si       0.750000000     0.750000000     0.139770000
Si       0.000000000     0.000000000     0.183800000
Si       0.000000000     0.500000000     0.213150000
Si       0.500000000     0.000000000     0.213150000
Si       0.500000000     0.500000000     0.183800000
Si       0.750000000     0.250000000     0.227830000
Si       0.250000000     0.250000000     0.198470000
Si       0.250000000     0.750000000     0.227830000
Si       0.750000000     0.750000000     0.198470000
Si       0.000000000     0.000000000     0.242500000
Si       0.000000000     0.500000000     0.271860000
Si       0.500000000     0.000000000     0.271860000
Si       0.500000000     0.500000000     0.242500000
Si       0.750000000     0.250000000     0.286530000
Si       0.250000000     0.250000000     0.257180000
Si       0.250000000     0.750000000     0.286530000
Si       0.750000000     0.750000000     0.257180000
Si       0.000000000     0.000000000     0.301210000
Si       0.000000000     0.500000000     0.330560000
Si       0.500000000     0.000000000     0.330560000
Si       0.500000000     0.500000000     0.301210000
Si       0.750000000     0.250000000     0.345240000
Si       0.250000000     0.250000000     0.315890000
Si       0.250000000     0.750000000     0.345240000
Si       0.750000000     0.750000000     0.315890000
 O       0.306000000     0.000000000     0.421660000
 O       0.972670000     0.333330000     0.456480000
 O       0.639330000     0.666670000     0.491300000
 O       0.000000000     0.306000000     0.421660000
 O       0.666670000     0.639330000     0.456480000
 O       0.333330000     0.972670000     0.491300000
 O       0.694000000     0.694000000     0.421660000
 O       0.360670000     0.027330000     0.456480000
 O       0.027330000     0.360670000     0.491300000
 O       0.694000000     1.000000000     0.473890000
 O       0.360670000     0.333330000     0.404250000
 O       0.027330000     0.666670000     0.439070000
 O       0.000000000     0.694000000     0.473890000
 O       0.666670000     0.027330000     0.404250000
 O       0.333330000     0.360670000     0.439070000
 O       0.306000000     0.306000000     0.473890000
 O       0.972670000     0.639330000     0.404250000
 O       0.639330000     0.972670000     0.439070000
Al       0.000000000     0.000000000     0.432310000
Al       0.666670000     0.333330000     0.467130000
Al       0.333330000     0.666670000     0.397500000
Al       0.000000000     0.000000000     0.411010000
Al       0.666670000     0.333330000     0.445820000
Al       0.333330000     0.666670000     0.480640000
Al       0.000000000     1.000000000     0.463230000
Al       0.666670000     0.333330000     0.498050000
Al       0.333330000     0.666670000     0.428410000
Al       0.000000000     1.000000000     0.484540000
Al       0.666670000     0.333330000     0.414910000
Al       0.333330000     0.666670000     0.449720000
 O       0.306000000     0.000000000     0.526110000
 O       0.972670000     0.333330000     0.560930000
 O       0.639330000     0.666670000     0.595750000
 O       0.000000000     0.306000000     0.526110000
 O       0.666670000     0.639330000     0.560930000
 O       0.333330000     0.972670000     0.595750000
 O       0.694000000     0.694000000     0.526110000
 O       0.360670000     0.027330000     0.560930000
 O       0.027330000     0.360670000     0.595750000
 O       0.694000000     0.000000000     0.578340000
 O       0.360670000     0.333330000     0.508700000
 O       0.027330000     0.666670000     0.543520000
 O       0.000000000     0.694000000     0.578340000
 O       0.666670000     0.027330000     0.508700000
 O       0.333330000     0.360670000     0.543520000
 O       0.306000000     0.306000000     0.578340000
 O       0.972670000     0.639330000     0.508700000
 O       0.639330000     0.972670000     0.543520000
Al       0.000000000     1.000000000     0.536770000
Al       0.666670000     0.333330000     0.571590000
Al       0.333330000     0.666670000     0.501950000
Al       0.000000000     0.000000000     0.515460000
Al       0.666670000     0.333330000     0.550280000
Al       0.333330000     0.666670000     0.585090000
Al       0.000000000     0.000000000     0.567690000
Al       0.666670000     0.333330000     0.602500000
Al       0.333330000     0.666670000     0.532870000
Al       0.000000000     0.000000000     0.588990000
Al       0.666670000     0.333330000     0.519360000
Al       0.333330000     0.666670000     0.554180000
Si       0.000000000     0.000000000     0.977640000
Si       0.000000000     0.500000000     0.654760000
Si       0.500000000     0.000000000     0.654760000
Si       0.500000000     0.500000000     0.977640000
Si       0.750000000     0.250000000     0.669440000
Si       0.250000000     0.250000000     0.640080000
Si       0.250000000     0.750000000     0.669440000
Si       0.750000000     0.750000000     0.640080000
Si       0.000000000     0.000000000     0.684110000
Si       0.000000000     0.500000000     0.713470000
Si       0.500000000     0.000000000     0.713470000
Si       0.500000000     0.500000000     0.684110000
Si       0.750000000     0.250000000     0.728140000
Si       0.250000000     0.250000000     0.698790000
Si       0.250000000     0.750000000     0.728140000
Si       0.750000000     0.750000000     0.698790000
Si       0.000000000     0.000000000     0.742820000
Si       0.000000000     0.500000000     0.772170000
Si       0.500000000     0.000000000     0.772170000
Si       0.500000000     0.500000000     0.742820000
Si       0.750000000     0.250000000     0.786850000
Si       0.250000000     0.250000000     0.757500000
Si       0.250000000     0.750000000     0.786850000
Si       0.750000000     0.750000000     0.757500000
Si       0.000000000     0.000000000     0.801530000
Si       0.000000000     0.500000000     0.830880000
Si       0.500000000     0.000000000     0.830880000
Si       0.500000000     0.500000000     0.801530000
Si       0.750000000     0.250000000     0.845550000
Si       0.250000000     0.250000000     0.816200000
Si       0.250000000     0.750000000     0.845550000
Si       0.750000000     0.750000000     0.816200000
Si       0.000000000     0.000000000     0.860230000
Si       0.000000000     0.500000000     0.889580000
Si       0.500000000     0.000000000     0.889580000
Si       0.500000000     0.500000000     0.860230000
Si       0.750000000     0.250000000     0.904260000
Si       0.250000000     0.250000000     0.874910000
Si       0.250000000     0.750000000     0.904260000
Si       0.750000000     0.750000000     0.874910000
Si       0.000000000     0.000000000     0.918940000
Si       0.000000000     0.500000000     0.948290000
Si       0.500000000     0.000000000     0.948290000
Si       0.500000000     0.500000000     0.918940000
Si       0.750000000     0.250000000     0.962970000
Si       0.250000000     0.250000000     0.933610000
Si       0.250000000     0.750000000     0.962970000
Si       0.750000000     0.750000000     0.933610000

K_POINTS crystal
 35
0.0000000000 0.0000000000 0.0000000000 1.0
0.0000000000 0.1000000000 0.0000000000 1.0
0.0000000000 0.2000000000 0.0000000000 1.0
0.0000000000 0.3000000000 0.0000000000 1.0
0.0000000000 0.4000000000 0.0000000000 1.0
0.0000000000 0.5000000000 0.0000000000 1.0
0.0000000000 0.5000000000 -0.2500000000 1.0
0.0000000000 0.5000000000 -0.5000000000 1.0
0.0000000000 0.4000000000 -0.5000000000 1.0
0.0000000000 0.3000000000 -0.5000000000 1.0
0.0000000000 0.2000000000 -0.5000000000 1.0
0.0000000000 0.1000000000 -0.5000000000 1.0
0.0000000000 0.0000000000 -0.5000000000 1.0
0.0000000000 0.0000000000 -0.2500000000 1.0
0.0000000000 0.0000000000 0.0000000000 1.0
0.0625000000 0.0625000000 0.0000000000 1.0
0.1250000000 0.1250000000 0.0000000000 1.0
0.1875000000 0.1875000000 0.0000000000 1.0
0.2500000000 0.2500000000 0.0000000000 1.0
0.3125000000 0.3125000000 0.0000000000 1.0
0.3750000000 0.3750000000 0.0000000000 1.0
0.4375000000 0.4375000000 0.0000000000 1.0
0.5000000000 0.5000000000 0.0000000000 1.0
0.5000000000 0.5000000000 0.2500000000 1.0
0.5000000000 0.5000000000 0.5000000000 1.0
0.4375000000 0.4375000000 0.5000000000 1.0
0.3750000000 0.3750000000 0.5000000000 1.0
0.3125000000 0.3125000000 0.5000000000 1.0
0.2500000000 0.2500000000 0.5000000000 1.0
0.1875000000 0.1875000000 0.5000000000 1.0
0.1250000000 0.1250000000 0.5000000000 1.0
0.0625000000 0.0625000000 0.5000000000 1.0
0.0000000000 0.0000000000 0.5000000000 1.0
0.0000000000 0.0000000000 0.2500000000 1.0
0.0000000000 0.0000000000 0.0000000000 1.0

