Dear All
I prepared following scf file for twisted bilayer graphene I tried to used
this article phys.rev.b 86,125414 theoretical study of twist bilayer
graphene.
but I do not know when I check the position of atoms in xcrysden every
thing becomes mix up that I prepare in angstrom however in my program that
I produced the position of atoms it seems everything ok. I will appreciate
you help me. Thanks .
This is my scf file:
&control
prefix='bitw',
calculation='scf',
restart_mode='from_scratch',
pseudo_dir = './pseudo/',
outdir='./tmp/'
/
&system
ibrav= 0,
nat=76,
ntyp= 1,
occupations='smearing',
smearing='methfessel-paxton',
degauss =0.02
ecutwfc = 40,
ecutrho = 720,
nbnd = 20,
/
&electrons
conv_thr = 1.0d-10,
mixing_mode = 'plain',
mixing_beta = 0.7,
diagonalization = 'cg',
/
CELL_PARAMETERS{angstrom}
10.8000 1.2471 0
4.3200 9.9766 0
0.0 0.0 6.7
ATOMIC_SPECIES
C 12.0107 C.pz-rrkjus.UPF
ATOMIC_POSITIONS {angstrom}
C 0 0 0
C 2.16 1.247 0
C 3.6 1.247 0
C 6.48 1.247 0
C 7.92 1.247 0
C 1.44 2.494 0
C 4.32 2.494 0
C 5.76 2.494 0
C 8.64 2.494 0
C 10.08 2.494 0
C 2.16 3.741 0
C 3.6 3.741 0
C 6.48 3.741 0
C 7.92 3.741 0
C 10.8 3.741 0
C 4.32 4.988 0
C 5.76 4.988 0
C 8.64 4.988 0
C 10.08 4.988 0
C 3.6 6.235 0
C 6.48 6.235 0
C 7.92 6.235 0
C 10.9 6.235 0
C 12.24 6.235 0
C 4.32 7.482 0
C 5.76 7.482 0
C 8.64 7.482 0
C 10.08 7.482 0
C 12.96 7.482 0
C 6.48 8.73 0
C 7.92 8.73 0
C 10.8 8.73 0
C 12.24 8.73 0
C 5.76 9.977 0
C 8.64 9.977 0
C 10.08 9.977 0
C 12.96 9.977 0
C 14.4 9.977 0
C 0 0 6.7
C 1.402 3.281 6.7
C 4.206 0.9843 6.7
C 5.609 1.312 6.7
C 8.413 1.969 6.7
C 9.815 2.297 6.7
C 1.819 1.706 6.7
C 3.221 2.035 6.7
C 6.025 2.691 6.7
C 7.428 3.019 6.7
C 10.23 3.675 6.7
C 11.63 4.003 6.7
C 3.638 3.413 6.7
C 5.04 3.771 6.7
C 7.844 4.397 6.7
C 9.247 4.725 6.7
C 12.05 5.381 6.7
C 2.653 4.463 6.7
C 5.457 5.119 6.7
C 6.859 5.447 6.7
C 9.664 6.104 6.7
C 11.07 6.432 6.7
C 3.07 5.841 6.7
C 4.472 6.169 6.7
C 7.276 6.826 6.7
C 8.678 7.154 6.7
C 11.48 7.81 6.7
C 12.88 8.138 6.7
C 4.889 7.548 6.7
C 6.291 7.876 6.7
C 9.095 8.532 6.7
C 10.5 8.86 6.7
C 13.3 9.516 6.7
C 3.904 8.598 6.7
C 6.708 9.254 6.7
C 8.11 9.582 6.7
C 10.91 10.24 6.7
C 12.32 10.57 6.7
K_POINTS automatic
8 8 1 0 0 0
Best Regard
Pourya Ayria
PhD student of Tohoku university Japan
