[QE-users] Error wrong ibrav

[Diship Srivastava]

Hi,
I am doing band calculation for FeOOH unit cell. During band
calculation I am getting following error :

 Error in routine find_bz_type (1):
     Wrong ibrav

I used the same input file to do scf  and nscf run which turn out to be fine.
 Any suggestions on how to remove this error. I am using v.6.5 . Input
file is below:

&CONTROL
    calculation   = "bands"
    forc_conv_thr =  1.00000e-04
  etot_conv_thr =   1.000000000d-04
    nstep         = 201
    outdir        = "./out"
    prefix        = "goethite"
    pseudo_dir    = "./pseudo"
    title         = "t1(bands)"
!    tprnfor       = .TRUE.
!    tstress       = .TRUE.
    wf_collect    = .TRUE.
  verbosity = 'high'
!  restart_mode = "restart"
/

&SYSTEM
! orthorhobic
!    a = 3.05611900
!    b = 4.64196100
!    c = 10.05552300
!    cosAB = 0
!    cosBC = 0
!    cosAC = 0
! see cell parameters
    ibrav = 0
    celldm(1) = 5.77522794
    degauss                   =  1.00000e-02
! ecutrho and ecurtwfc from 10.1007/s00269-013-0648-7
    ecutrho                   =  480
    ecutwfc                   =  40
    nat                       = 16
    nspin                     = 2
    ntyp                      = 4
    occupations               = "smearing"
    smearing                  = "gaussian"
    starting_magnetization(1) =  3.00000e-01
    starting_magnetization(2) = -3.00000e-01
    lda_plus_u                = .TRUE.
    hubbard_u(1)              =  3.34000e+00
    hubbard_u(2)              =  3.34000e+00
/

&ELECTRONS
    conv_thr         =  1.00000e-08
    electron_maxstep = 1001
    mixing_beta      =  4.00000e-01
!    startingpot      = "atomic"
!    startingwfc      = "atomic+random"
/

ATOMIC_SPECIES
Fe2    55.84500  Fe.pbe-nd-rrkjus.UPF
Fe1    55.84500  Fe.pbe-nd-rrkjus.UPF
H       1.00794  H.pbe-rrkjus.UPF
O      15.99940  O.pbe-rrkjus.UPF

ATOMIC_POSITIONS {angstrom}
Fe1           2.3034322265        2.0633792384        3.5806769921
Fe2           2.3039723613        0.2543728623        8.6238041820
Fe1           0.7683374985        2.5717996606        6.5059552508
Fe2           0.7666147077        4.3807640620        1.4628296669
H             0.7682607247        4.1658835753        4.1153783559
H             0.7675220658        2.7864351651        9.1595637908
H             2.3040788364        0.4693236357        5.9713206338
H             2.3024597062        1.8486781260        0.9270385757
O             0.7669282695        0.8790550306        3.0607182534
O             0.7685728163        1.4385666719        8.1038441280
O             2.3042145512        3.7561173988        7.0259160214
O             2.3026374459        3.1965834572        1.9827875932
O             0.7687163604        3.2236714228        4.4657949860
O             0.7674086160        3.7285806315        9.5099552232
O             2.3039877107        1.4115196120        5.6208495642
O             2.3022319446        0.9065329637        0.5766658842

CELL_PARAMETERS (alat=  5.77522794)
   1.005025461  -0.000051028  -0.000001274
  -0.000077730   1.516454851   0.000092518
  -0.000004200   0.000199856   3.300381472

K_POINTS {crystal_b}
16
gG     20
X      20
S      20
Y      20
gG     20
Z      20
U      20
R      20
T      20
Z      0
Y      20
T      0
U      20
X      0
S      20
R      0




-- 
Diship Srivastava
JRF
Department of Chemistry
IIT(ISM) - Dhanbad
India