[Pw_forum] error

[Xunlei Ding]

Dear ali,
How many electrons in your system?
nbnd should be bigger than N_elec / 2.

Best wishes,
Ding

ali kazempoor wrote:

>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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