<div dir="ltr"><div><div>Dear experts,<br></div>I intend to calculate electronic structure of GaN in spin orbit condition. I have performed SCF calculation. BUt when I ran the nscf calculation, Error popped out indicating bad fermi energy. Could you please help me out what is wrong here.<br></div><div>My scf input:<br><br>&CONTROL<br>    calculation = "scf"<br>    pseudo_dir  = "/home/anik/pseudopot"<br>/<br><br>&SYSTEM<br>    a                         =  3.18040e+00<br>    c                         =  5.16650e+00<br>    degauss                   =  1.00000e-02<br>    ecutrho                   =  7.20000e+02<br>    ecutwfc                   =  8.00000e+01<br>    ibrav                     = 4<br>    lspinorb                  = .TRUE.<br>    nat                       = 4<br>    noncolin                  = .TRUE.<br>    ntyp                      = 2<br>    occupations               = "smearing"<br>    smearing                  = "gaussian"<br>    starting_magnetization(1) =  0.00000e+00<br>    starting_magnetization(2) =  0.00000e+00<br>/<br><br>&ELECTRONS<br>    conv_thr         =  1.00000e-06<br>    electron_maxstep = 200<br>    mixing_beta      =  7.00000e-01<br>    startingpot      = "atomic"<br>    startingwfc      = "atomic+random"<br>/<br><br>K_POINTS {automatic}<br>12 12 12  0 0 0<br><br>ATOMIC_SPECIES<br>Ga     69.72300  Ga.rel-pbe-dn-rrkjus_psl.0.2.UPF<br>N      14.00674  N.rel-pbe-n-rrkjus_psl.0.1.UPF<br><br>ATOMIC_POSITIONS {angstrom}<br>Ga     -0.000159   1.836297   0.000000<br>Ga      1.590359   0.918011   2.583250<br>N      -0.000159   1.836297   1.937438<br>N       1.590359   0.918011   4.520688<br></div><div><br></div><div>My nscf input :<br><br>&CONTROL<br>    calculation = "nscf"<br>    max_seconds =  8.64000e+04<br>    pseudo_dir  = "/home/anik/.burai/.pseudopot"<br>/<br><br>&SYSTEM<br>    a                         =  3.18040e+00<br>    angle1(1)                 =  0.00000e+00<br>    angle1(2)                 =  0.00000e+00<br>    angle2(1)                 =  0.00000e+00<br>    angle2(2)                 =  0.00000e+00<br>    c                         =  5.16650e+00<br>    degauss                   =  1.00000e-02<br>    ecutrho                   =  7.20000e+02<br>    ecutwfc                   =  8.00000e+01<br>    ibrav                     = 4<br>    lspinorb                  = .TRUE.<br>    nat                       = 4<br>    nbnd                      = 26<br>    noncolin                  = .TRUE.<br>    ntyp                      = 2<br>    occupations               = "tetrahedra"<br>    smearing                  = "gaussian"<br>    starting_magnetization(1) =  0.00000e+00<br>    starting_magnetization(2) =  0.00000e+00<br>/<br><br>&ELECTRONS<br>    conv_thr         =  1.00000e-06<br>    electron_maxstep = 200<br>    mixing_beta      =  7.00000e-01<br>    startingpot      = "atomic"<br>    startingwfc      = "atomic+random"<br>/<br><br>K_POINTS {automatic}<br>20 20 20  0 0 0<br><br>ATOMIC_SPECIES<br>Ga     69.72300  Ga.rel-pbe-dn-rrkjus_psl.0.2.UPF<br>N      14.00674  N.rel-pbe-n-rrkjus_psl.0.1.UPF<br><br>ATOMIC_POSITIONS {angstrom}<br>Ga     -0.000159   1.836297   0.000000<br>Ga      1.590359   0.918011   2.583250<br>N      -0.000159   1.836297   1.937438<br>N       1.590359   0.918011   4.520688<br><br><br></div><div>and<br><br>&DOS<br>    degauss =  1.00000e-04<br>    deltae  =  1.00000e-02<br>    emax    =  5.00000e+01<br>    emin    = -5.00000e+01<br>    ngauss  = 0<br>/<br><br>&PROJWFC<br>    degauss =  1.00000e-04<br>    deltae  =  1.00000e-02<br>    emax    =  5.00000e+01<br>    emin    = -5.00000e+01<br>    ngauss  = 0<br>/<br><br></div><div>Error in nscf calculation was:<br>ethr =  2.78E-09,  avg # of iterations = 22.3<br>     Message from routine efermit:<br>     internal error, cannot bracket Ef<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>     Error in routine tetra_weights (1):<br>     bad Fermi energy<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br>     stopping ...<br>--------------------------------------------------------------------------<br>MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD <br>with errorcode 1.<br><br>NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.<br>You may or may not see output from other processes, depending on<br>exactly when Open MPI kills them.<br>--------------------------------------------------------------------------<br><br><br><br><br><br><br><br><br><br></div><div>My detailed scf and nscf output is in the attached files<br><br></div><div><br><br><br></div></div>