1. First we perform a non-self-consistent calculation (nscf) based on the results of the self-consistent calculation in the previous step. Notes: I) nbnd is recommended to set to the number of the number of electrons. II) A dense mesh of k-pointsis recommended. III) occupations = 'tetrahedra' is best suited for DOS calculations.

############################BN.dos.nscf.in########################

&CONTROL

calculation='nscf'

title='BN'

prefix='BN'

restart_mode='from_scratch'

nstep=1000

outdir='./tmp'

pseudo_dir='./'

wf_collect=.true.

tstress=.true.

tprnfor=.true.

/

&SYSTEM

ibrav= 0

nat=2

ntyp=2

ecutwfc = 60.0,

ecutrho = 600.0,

input_DFT ='PBE',

occupations = 'tetrahedra',

degauss = 1.0d-4,

/

&ELECTRONS

electron_maxstep = 1000,

conv_thr = 1.0d-10,

mixing_mode = 'plain',

mixing_beta = 0.3d0,

scf_must_converge= .true.

/

ATOMIC_SPECIES

B 10.81 B.pbe-n-van_ak.UPF

N 14.01 N.pbe-van_ak.UPF

CELL_PARAMETERS (angstrom)

  2.511218514   0.000000000   0.000000000

 -1.255609257   2.174779027   0.000000000

  0.000000000   0.000000000  10.000000000

ATOMIC_POSITIONS (crystal)

B        0.666666687   0.333333343   0.500000000

N        0.333333313   0.666666627   0.500000000

K_POINTS automatic

24 24 1 0 0 0

#############################################################

2. Launch the nscf calculation:

$pw.x<BN.dos.nscf.in>BN.dos.nscf.out

3. Use projwfc.x in the QUANTUM ESPRESSO package to calculate the projected density of states. The input file BN.proj.in is:

############################BN.proj.in############################

&projwfc

prefix='BN'

outdir='./tmp'

ngauss=0

degauss=0.01

Emin=-10.0, Emax=10.0, DeltaE=0.1

filproj='BN.proj'

filpdos='BN.pdos'

/

###################################################################

4. Launch with the following command:

$projwfc.x<BN.proj.in>BN.proj.out

The output files will be the total DOS BN.pdos.pdos_tot and the projected DOS on the atomic orbitals BN.pdos.pdos_atm#*(C)_wfc#*(*).