||
1. First we perform a non-self-consistent calculation (nscf) based on the results of the self-consistent calculation in the previous step. Denser k-point mesh are needed:
######################BN.scf.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.scf.in>BN.scf.out
3. Make eigenvalues readable in a suitable format.
##########################fs.in####################################
&fermi
outdir='./'
prefix='BN'
/
###################################################################
4. Launch the fs calculation:
$fs.x<BN.fs.in>BN.fs.out
5. The Fermi surface can be visualized with XCrySDen by opening with the file BN_fs.bxsf
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