Dear Andrey,
You seem to run a super-cell, ie many cells along the 2D plane: Thus
your band structure gets folded into the small Brillouin zone, and it is
difficult to find the bands ("Dirac point") as-is. There are references
now in the literature for un-folding the band structure, I know of one
tool for doing this (Jonas Björk et co,
http://www.ifm.liu.se/theomod/compphys/band-unfolding/), or you try
figuring out the back-folding by first thinking how the Brillouin zones of
the (1x1) cell and your super-cell would fit and then following the bands
in your calculation.
Greetings from Sunny Montrouge,
apsi
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
Ari Paavo Seitsonen / [email protected] / http://www.iki.fi/~apsi/
Ecole Normale Supérieure (ENS), Département de Chimie, Paris
Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935
On Fri, 15 Jan 2016, Andrey Chibisov wrote:
Dear Colleagues.
I study silicene. My input file is:
&CONTROL
calculation ='scf',
restart_mode='from_scratch',
pseudo_dir = '/Silicene/Espresso',
outdir = '/Silicene/Espresso/temp',
/
&SYSTEM
ibrav = 4,
celldm(1) = 29.368422675588050347010890147159,
celldm(3) = 0.6781823680434460881147409128054,
nat = 32,
ntyp = 1,
ecutwfc = 36,
occupations = 'smearing',
smearing = 'gauss',
degauss = 0.02,
nosym=.true.,
nspin = 2, starting_magnetization(1) = 0.4,
nbnd =135,
/
&ELECTRONS
conv_thr = 1.D-9,
mixing_beta = 0.3,
/
&IONS
ion_dynamics = 'bfgs',
/
&CELL
cell_dynamics = 'bfgs',
cell_dofree = 'xy',
/
ATOMIC_SPECIES
Si 28.0855 Si.UPF
ATOMIC_POSITIONS (crystal)
Si 0.00137 0.00177 1.00011
Si 0.08390 0.16877 0.95815
Si 0.25137 0.00177 1.00011
Si 0.33390 0.16877 0.95815
Si 0.50137 0.00177 1.00011
Si 0.58390 0.16877 0.95815
Si 0.75137 0.00177 1.00011
Si 0.83390 0.16877 0.95815
Si 0.00137 0.25177 1.00011
Si 0.08390 0.41877 0.95815
Si 0.25137 0.25177 1.00011
Si 0.33390 0.41877 0.95815
Si 0.50137 0.25177 1.00011
Si 0.58390 0.41877 0.95815
Si 0.75137 0.25177 1.00011
Si 0.83390 0.41877 0.95815
Si 0.00137 0.50177 1.00011
Si 0.08390 0.66877 0.95815
Si 0.25137 0.50177 1.00011
Si 0.33390 0.66877 0.95815
Si 0.50137 0.50177 1.00011
Si 0.58390 0.66877 0.95815
Si 0.75137 0.50177 1.00011
Si 0.83390 0.66877 0.95815
Si 0.00137 0.75177 1.00011
Si 0.08390 0.91877 0.95815
Si 0.25137 0.75177 1.00011
Si 0.33390 0.91877 0.95815
Si 0.50137 0.75177 1.00011
Si 0.58390 0.91877 0.95815
Si 0.75137 0.75177 1.00011
Si 0.83390 0.91877 0.95815
K_POINTS automatic
8 8 1 0 0 0
How I can find the K-point on the band structure?
--
Best regards,
Andrey Chibisov. Ph.D.
Numerical method of mathematical physics Laboratory,
Computational Center, Russian Academy of Sciences.
Khabarovsk, Russia
Web page: http://ru.linkedin.com/pub/andrey-chibisov/55/253/986/en
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