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 _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users