[Pw_forum] Band Structure of Graphite
Masoud Nahali
masoudnahali at live.com
Mon Aug 23 15:16:14 CEST 2010
Dear QE Users
I was trying to calculate the band structure of graphite. In my previous
e-mail to forum I had a mistake in selecting the proper k-points in the
Brillouin zone and so I got a wrong band. The correct trajectory is :
K → gamma → M → K → H → A → L → H
By this selection I calculated band structure of graphite again. It seems
correct but there are some things like *noises* in some regions of the band
structure especially in M → K . I tried many times but I could not solve
this problem and get rid of such noises. I have compared the results with
PRB, 55, 17, 1997, 11202. I would appreciate your help and thank you in
advance.
*The PS of my calculated band structure is in the link below:*
http://www.4shared.com/file/U08vHchJ/grbands.html
*Band input:*
&CONTROL
calculation = "bands",
pseudo_dir = "/home/koa/soft/qe4.2/espresso-4.2/pseudo",
outdir = "/home/koa/Graphite(2010-08-16)-A/Bulk/Band-DOS/tmp",
prefix='bulk'
/
&SYSTEM
ibrav = 4,
a = 2.457917036,
b = 2.457917036,
c = 6.302440996,
cosab = -0.5,
cosac = 1.0,
cosbc = 1.0,
nat = 4,
ntyp = 1,
ecutwfc = 40.D0,
ecutrho = 480.D0,
occupations = 'smearing'
smearing ='mp',
degauss = 0.03,
nspin = 2,
starting_magnetization(1)= 0.01,
london=.true.,
/
&ELECTRONS
conv_thr = 1.D-6,
mixing_beta = 0.7D0,
diagonalization = "david",
/
ATOMIC_SPECIES
C 12.0107 C.pbe-rrkjus.UPF
ATOMIC_POSITIONS {angstrom}
C 0.000000000 0.000000000 0.000000000
C 0.000000000 1.419079061 0.000000000
C 0.000000000 0.000000000 3.151220498
C 1.228958518 0.709539531 3.151220498
K_POINTS {crystal}
141
0.333330 0.333330 0.000000 1.000000
0.316664 0.316664 0.000000 1.000000
0.299997 0.299997 0.000000 1.000000
0.283331 0.283331 0.000000 1.000000
0.266664 0.266664 0.000000 1.000000
0.249998 0.249998 0.000000 1.000000
0.233331 0.233331 0.000000 1.000000
0.216665 0.216665 0.000000 1.000000
0.199998 0.199998 0.000000 1.000000
0.183332 0.183332 0.000000 1.000000
0.166665 0.166665 0.000000 1.000000
0.149999 0.149999 0.000000 1.000000
0.133332 0.133332 0.000000 1.000000
0.116666 0.116666 0.000000 1.000000
0.099999 0.099999 0.000000 1.000000
0.083332 0.083332 0.000000 1.000000
0.066666 0.066666 0.000000 1.000000
0.049999 0.049999 0.000000 1.000000
0.033333 0.033333 0.000000 1.000000
0.016666 0.016666 0.000000 1.000000
0.000000 0.000000 0.000000 1.000000
0.025000 0.000000 0.000000 1.000000
0.050000 0.000000 0.000000 1.000000
0.075000 0.000000 0.000000 1.000000
0.100000 0.000000 0.000000 1.000000
0.125000 0.000000 0.000000 1.000000
0.150000 0.000000 0.000000 1.000000
0.175000 0.000000 0.000000 1.000000
0.200000 0.000000 0.000000 1.000000
0.225000 0.000000 0.000000 1.000000
0.250000 0.000000 0.000000 1.000000
0.275000 0.000000 0.000000 1.000000
0.300000 0.000000 0.000000 1.000000
0.325000 0.000000 0.000000 1.000000
0.350000 0.000000 0.000000 1.000000
0.375000 0.000000 0.000000 1.000000
0.400000 0.000000 0.000000 1.000000
0.425000 0.000000 0.000000 1.000000
0.450000 0.000000 0.000000 1.000000
0.475000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.491667 0.016667 0.000000 1.000000
0.483333 0.033333 0.000000 1.000000
0.475000 0.050000 0.000000 1.000000
0.466666 0.066666 0.000000 1.000000
0.458333 0.083333 0.000000 1.000000
0.449999 0.099999 0.000000 1.000000
0.441666 0.116666 0.000000 1.000000
0.433332 0.133332 0.000000 1.000000
0.424999 0.149999 0.000000 1.000000
0.416665 0.166665 0.000000 1.000000
0.408332 0.183332 0.000000 1.000000
0.399998 0.199998 0.000000 1.000000
0.391665 0.216665 0.000000 1.000000
0.383331 0.233331 0.000000 1.000000
0.374998 0.249998 0.000000 1.000000
0.366664 0.266664 0.000000 1.000000
0.358331 0.283331 0.000000 1.000000
0.349997 0.299997 0.000000 1.000000
0.341664 0.316664 0.000000 1.000000
0.333330 0.333330 0.000000 1.000000
0.333330 0.333330 0.025000 1.000000
0.333330 0.333330 0.050000 1.000000
0.333330 0.333330 0.075000 1.000000
0.333330 0.333330 0.100000 1.000000
0.333330 0.333330 0.125000 1.000000
0.333330 0.333330 0.150000 1.000000
0.333330 0.333330 0.175000 1.000000
0.333330 0.333330 0.200000 1.000000
0.333330 0.333330 0.225000 1.000000
0.333330 0.333330 0.250000 1.000000
0.333330 0.333330 0.275000 1.000000
0.333330 0.333330 0.300000 1.000000
0.333330 0.333330 0.325000 1.000000
0.333330 0.333330 0.350000 1.000000
0.333330 0.333330 0.375000 1.000000
0.333330 0.333330 0.400000 1.000000
0.333330 0.333330 0.425000 1.000000
0.333330 0.333330 0.450000 1.000000
0.333330 0.333330 0.475000 1.000000
0.333330 0.333330 0.500000 1.000000
0.316664 0.316664 0.500000 1.000000
0.299997 0.299997 0.500000 1.000000
0.283331 0.283331 0.500000 1.000000
0.266664 0.266664 0.500000 1.000000
0.249998 0.249998 0.500000 1.000000
0.233331 0.233331 0.500000 1.000000
0.216665 0.216665 0.500000 1.000000
0.199998 0.199998 0.500000 1.000000
0.183332 0.183332 0.500000 1.000000
0.166665 0.166665 0.500000 1.000000
0.149999 0.149999 0.500000 1.000000
0.133332 0.133332 0.500000 1.000000
0.116666 0.116666 0.500000 1.000000
0.099999 0.099999 0.500000 1.000000
0.083332 0.083332 0.500000 1.000000
0.066666 0.066666 0.500000 1.000000
0.049999 0.049999 0.500000 1.000000
0.033333 0.033333 0.500000 1.000000
0.016666 0.016666 0.500000 1.000000
0.000000 0.000000 0.500000 1.000000
0.025000 0.000000 0.500000 1.000000
0.050000 0.000000 0.500000 1.000000
0.075000 0.000000 0.500000 1.000000
0.100000 0.000000 0.500000 1.000000
0.125000 0.000000 0.500000 1.000000
0.150000 0.000000 0.500000 1.000000
0.175000 0.000000 0.500000 1.000000
0.200000 0.000000 0.500000 1.000000
0.225000 0.000000 0.500000 1.000000
0.250000 0.000000 0.500000 1.000000
0.275000 0.000000 0.500000 1.000000
0.300000 0.000000 0.500000 1.000000
0.325000 0.000000 0.500000 1.000000
0.350000 0.000000 0.500000 1.000000
0.375000 0.000000 0.500000 1.000000
0.400000 0.000000 0.500000 1.000000
0.425000 0.000000 0.500000 1.000000
0.450000 0.000000 0.500000 1.000000
0.475000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
0.491667 0.016667 0.500000 1.000000
0.483333 0.033333 0.500000 1.000000
0.475000 0.050000 0.500000 1.000000
0.466666 0.066666 0.500000 1.000000
0.458333 0.083333 0.500000 1.000000
0.449999 0.099999 0.500000 1.000000
0.441666 0.116666 0.500000 1.000000
0.433332 0.133332 0.500000 1.000000
0.424999 0.149999 0.500000 1.000000
0.416665 0.166665 0.500000 1.000000
0.408332 0.183332 0.500000 1.000000
0.399998 0.199998 0.500000 1.000000
0.391665 0.216665 0.500000 1.000000
0.383331 0.233331 0.500000 1.000000
0.374998 0.249998 0.500000 1.000000
0.366664 0.266664 0.500000 1.000000
0.358331 0.283331 0.500000 1.000000
0.349997 0.299997 0.500000 1.000000
0.341664 0.316664 0.500000 1.000000
0.333330 0.333330 0.500000 1.000000
*SCF input:*
&CONTROL
calculation = "scf",
pseudo_dir = "/home/koa/soft/qe4.2/espresso-4.2/pseudo",
outdir = "/home/koa/Graphite(2010-08-16)-A/Bulk/Band-DOS/tmp",
prefix='bulk'
/
&SYSTEM
ibrav = 4,
a = 2.457917036,
b = 2.457917036,
c = 6.302440996,
cosab = -0.5,
cosac = 1.0,
cosbc = 1.0,
nat = 4,
ntyp = 1,
ecutwfc = 40.D0,
ecutrho = 480.D0,
occupations = 'smearing'
smearing ='mp',
degauss = 0.03,
nspin = 2,
starting_magnetization(1)= 0.01,
london=.true.,
/
&ELECTRONS
conv_thr = 1.D-6,
mixing_beta = 0.7D0,
diagonalization = "david",
/
ATOMIC_SPECIES
C 12.0107 C.pbe-rrkjus.UPF
ATOMIC_POSITIONS {angstrom}
C 0.000000000 0.000000000 0.000000000
C 0.000000000 1.419079061 0.000000000
C 0.000000000 0.000000000 3.151220498
C 1.228958518 0.709539531 3.151220498
K_POINTS {automatic}
10 10 5 1 1 1
Truly Yours
Masoud Nahali
SUT
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