[Pw_forum] Error in DOS calculation ( Spin orbit coupling )

[Anik Mondol]

Dear experts,
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.
My scf input:

&CONTROL
    calculation = "scf"
    pseudo_dir  = "/home/anik/pseudopot"
/

&SYSTEM
    a                         =  3.18040e+00
    c                         =  5.16650e+00
    degauss                   =  1.00000e-02
    ecutrho                   =  7.20000e+02
    ecutwfc                   =  8.00000e+01
    ibrav                     = 4
    lspinorb                  = .TRUE.
    nat                       = 4
    noncolin                  = .TRUE.
    ntyp                      = 2
    occupations               = "smearing"
    smearing                  = "gaussian"
    starting_magnetization(1) =  0.00000e+00
    starting_magnetization(2) =  0.00000e+00
/

&ELECTRONS
    conv_thr         =  1.00000e-06
    electron_maxstep = 200
    mixing_beta      =  7.00000e-01
    startingpot      = "atomic"
    startingwfc      = "atomic+random"
/

K_POINTS {automatic}
12 12 12  0 0 0

ATOMIC_SPECIES
Ga     69.72300  Ga.rel-pbe-dn-rrkjus_psl.0.2.UPF
N      14.00674  N.rel-pbe-n-rrkjus_psl.0.1.UPF

ATOMIC_POSITIONS {angstrom}
Ga     -0.000159   1.836297   0.000000
Ga      1.590359   0.918011   2.583250
N      -0.000159   1.836297   1.937438
N       1.590359   0.918011   4.520688

My nscf input :

&CONTROL
    calculation = "nscf"
    max_seconds =  8.64000e+04
    pseudo_dir  = "/home/anik/.burai/.pseudopot"
/

&SYSTEM
    a                         =  3.18040e+00
    angle1(1)                 =  0.00000e+00
    angle1(2)                 =  0.00000e+00
    angle2(1)                 =  0.00000e+00
    angle2(2)                 =  0.00000e+00
    c                         =  5.16650e+00
    degauss                   =  1.00000e-02
    ecutrho                   =  7.20000e+02
    ecutwfc                   =  8.00000e+01
    ibrav                     = 4
    lspinorb                  = .TRUE.
    nat                       = 4
    nbnd                      = 26
    noncolin                  = .TRUE.
    ntyp                      = 2
    occupations               = "tetrahedra"
    smearing                  = "gaussian"
    starting_magnetization(1) =  0.00000e+00
    starting_magnetization(2) =  0.00000e+00
/

&ELECTRONS
    conv_thr         =  1.00000e-06
    electron_maxstep = 200
    mixing_beta      =  7.00000e-01
    startingpot      = "atomic"
    startingwfc      = "atomic+random"
/

K_POINTS {automatic}
20 20 20  0 0 0

ATOMIC_SPECIES
Ga     69.72300  Ga.rel-pbe-dn-rrkjus_psl.0.2.UPF
N      14.00674  N.rel-pbe-n-rrkjus_psl.0.1.UPF

ATOMIC_POSITIONS {angstrom}
Ga     -0.000159   1.836297   0.000000
Ga      1.590359   0.918011   2.583250
N      -0.000159   1.836297   1.937438
N       1.590359   0.918011   4.520688


and

&DOS
    degauss =  1.00000e-04
    deltae  =  1.00000e-02
    emax    =  5.00000e+01
    emin    = -5.00000e+01
    ngauss  = 0
/

&PROJWFC
    degauss =  1.00000e-04
    deltae  =  1.00000e-02
    emax    =  5.00000e+01
    emin    = -5.00000e+01
    ngauss  = 0
/

Error in nscf calculation was:
ethr =  2.78E-09,  avg # of iterations = 22.3
     Message from routine efermit:
     internal error, cannot bracket Ef

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine tetra_weights (1):
     bad Fermi energy
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
with errorcode 1.

NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
--------------------------------------------------------------------------









My detailed scf and nscf output is in the attached files
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