[Pw_forum] error

[ali kazempoor]

Dear users
I done nscf calculation for hexagonal system MnAs ,but
one error find:
from efermig
internal error, cannot braket Ef


the input file is this:
 &CONTROL
                       title = MnAs ,
                 calculation = 'nscf' ,
                restart_mode = 'from_scratch' ,
                      outdir =
'/scratch/akazempo/tmp/' ,
                  pseudo_dir =
'/afs/ictp/home/a/akazempo/espresso-3.2/pseudo/' ,
                      prefix = MnAsf ,
 /
 &SYSTEM
                       ibrav = 4,
                   celldm(1) = 7.039,
                   celldm(3) = 1.5013,
                         nat = 4,
                        ntyp = 2,
                     ecutwfc = 30 ,
                     ecutrho = 200 ,
                        nbnd = 16,
                 occupations = 'smearing' ,
                     degauss = 0.02 ,
                    smearing = 'methfessel-paxton' ,
                       nspin = 2 ,
   starting_magnetization(1) = 1.0,
   starting_magnetization(2) = 0.1,
 /
 &ELECTRONS
              diagonalization=''
              mixing_mode = 'plain'
            electron_maxstep = 100,
                    conv_thr = .00001 ,
 /
ATOMIC_SPECIES
   Mn   54.93000  Mn.PBE-VAN.UPF 
   As   74.92000  As.pbe-n-van.UPF 
ATOMIC_POSITIONS 
   Mn      0.000000000    0.000000000    0.000000000  
 
   Mn      0.000000000    0.000000000    0.500000000  
 
   As      0.333333333    0.666666666    0.250000000  
 
   As      0.666666666    0.333333333    0.750000000  
 
K_POINTS tpiba 
8 
   0.000000000    0.000000000    0.000000000     
1.000000000 
   0.500000000    0.000000000    0.000000000     
1.000000000 
   0.333333333    0.333333333    0.000000000     
1.000000000 
   0.000000000    0.000000000    0.000000000     
1.000000000 
   0.000000000    0.000000000    0.500000000     
1.000000000 
   0.500000000    0.000000000    0.500000000     
1.000000000 
   0.333333333    0.333333333    0.500000000     
1.000000000 
   0.000000000    0.000000000    0.500000000     
1.000000000 




       
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