 &control
                 calculation = 'scf' ,
                restart_mode = 'from_scratch' ,
                      outdir = '/scratch/mhegde/tmp/',
                  pseudo_dir = '/home/mhegde/ino_project/p_ino/',
                      prefix = 'inopr' ,
                   verbosity = 'high' ,
 /
 &system
                       ibrav = 1,
                       A = 10.1361163329676,
                       nat = 80,
                        ntyp = 3,
                     ecutwfc = 36.74,
                     
                     
 /
 &electrons
                    conv_thr = 1.D-6,
                    mixing_beta=0.3

 
/
ATOMIC_SPECIES
   In1  114.81800  In.pbe-dn-kjpaw_psl.0.2.2.UPF
   In2  114.81800  In.pbe-dn-kjpaw_psl.0.2.2.UPF
   O1   15.99900   O.pbe-n-kjpaw_psl.0.1.UPF
    
 
ATOMIC_POSITIONS crystal
In1      0.250027887   0.250027887   0.250027887
In1      0.749972113   0.749972113   0.749972113
In1      0.749989292   0.249999074   0.250016539
In1      0.250010708   0.750000926   0.749983461
In1      0.250016539   0.749989292   0.249999074
In1      0.749983461   0.250010708   0.750000926
In1      0.249999074   0.250016539   0.749989292
In1      0.750000926   0.749983461   0.250010708
In2      0.466085834   0.000005513   0.250014701
In2      0.966098205   0.499996314   0.749996255
In2      0.250014701   0.466085834   0.000005513
In2      0.749996255   0.966098205   0.499996314
In2      0.000005513   0.250014701   0.466085834
In2      0.499996314   0.749996255   0.966098205
In2      0.250008669   0.533925624   0.499993388
In2      0.749990568   0.033894379   0.000006387
In2      0.499993388   0.250008669   0.533925624
In2      0.000006387   0.749990568   0.033894379
In2      0.533925624   0.499993388   0.250008669
In2      0.033894379   0.000006387   0.749990568
In2      0.533914166  -0.000005513   0.749985299
In2      0.033901795   0.500003686   0.250003745
In2      0.749985299   0.533914166  -0.000005513
In2      0.250003745   0.033901795   0.500003686
In2     -0.000005513   0.749985299   0.533914166
In2      0.500003686   0.250003745   0.033901795
In2      0.749991331   0.466074376   0.500006612
In2      0.250009432   0.966105621  -0.000006387
In2      0.500006612   0.749991331   0.466074376
In2     -0.000006387   0.250009432   0.966105621
In2      0.466074376   0.500006612   0.749991331
In2      0.966105621  -0.000006387   0.250009432
O1       0.390906377   0.154680769   0.381549036
O1       0.890879428   0.654741813   0.881492769
O1       0.381549036   0.390906377   0.154680769
O1       0.881492769   0.890879428   0.654741813
O1       0.154680769   0.381549036   0.390906377
O1       0.654741813   0.881492769   0.890879428
O1       0.845319086   0.118498120   0.390910839
O1       0.345260136   0.618465294   0.890876895
O1       0.381536598   0.609085769   0.345265210
O1       0.881502229   0.109123448   0.845309229
O1       0.345265210   0.381536598   0.609085769
O1       0.845309229   0.881502229   0.109123448
O1       0.618452306   0.109126020   0.154690968
O1       0.118509451   0.609083732   0.654735073
O1       0.118498120   0.390910839   0.845319086
O1       0.618465294   0.890876895   0.345260136
O1       0.154690968   0.618452306   0.109126020
O1       0.654735073   0.118509451   0.609083732
O1       0.609085769   0.345265210   0.381536598
O1       0.109123448   0.845309229   0.881502229
O1       0.390910839   0.845319086   0.118498120
O1       0.890876895   0.345260136   0.618465294
O1       0.109126020   0.154690968   0.618452306
O1       0.609083732   0.654735073   0.118509451
O1       0.609093623   0.845319231   0.618450964
O1       0.109120572   0.345258187   0.118507231
O1       0.618450964   0.609093623   0.845319231
O1       0.118507231   0.109120572   0.345258187
O1       0.845319231   0.618450964   0.609093623
O1       0.345258187   0.118507231   0.109120572
O1       0.154680914   0.881501880   0.609089161
O1       0.654739864   0.381534706   0.109123105
O1       0.618463402   0.390914231   0.654734790
O1       0.118497771   0.890876552   0.154690771
O1       0.654734790   0.618463402   0.390914231
O1       0.154690771   0.118497771   0.890876552
O1       0.381547694   0.890873980   0.845309032
O1       0.881490549   0.390916268   0.345264927
O1       0.881501880   0.609089161   0.154680914
O1       0.381534706   0.109123105   0.654739864
O1       0.845309032   0.381547694   0.890873980
O1       0.345264927   0.881490549   0.390916268
O1       0.390914231   0.654734790   0.618463402
O1       0.890876552   0.154690771   0.118497771
O1       0.609089161   0.154680914   0.881501880
O1       0.109123105   0.654739864   0.381534706
O1       0.890873980   0.845309032   0.381547694
O1       0.390916268   0.345264927   0.881490549
     
K_POINTS {automatic}
 
 6 6 6   0 0 0 

