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<p style="margin-bottom: 0in;">Dear QE Users</p>
<p style="margin-bottom: 0in;"><br>
</p>
<p style="margin-bottom: 0in;">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 :</p>
<p style="margin-bottom: 0in;">K → gamma → M → K → H → A →
L → H</p>
<p style="margin-bottom: 0in;">By this selection I calculated band
structure of graphite again. It seems correct but there are some
things like <b>noises</b> 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.
</p>
<p style="margin-bottom: 0in;"><br>
</p>
<p style="margin-bottom: 0in;"><b>The PS of my calculated band structure
is in the link below:</b></p>
<p style="margin-bottom: 0in;"><br>
</p>
<p style="margin-bottom: 0in;"><a href="http://www.4shared.com/file/U08vHchJ/grbands.html">http://www.4shared.com/file/U08vHchJ/grbands.html</a></p>
<p style="margin-bottom: 0in;"><br>
</p>
<p style="margin-bottom: 0in;"><b>Band input:</b></p>
<p style="margin-bottom: 0in;"><br>
</p>
<p style="margin-bottom: 0in;">&CONTROL</p>
<p style="margin-bottom: 0in;"> calculation = "bands",</p>
<p style="margin-bottom: 0in;"> pseudo_dir =
"/home/koa/soft/qe4.2/espresso-4.2/pseudo",</p>
<p style="margin-bottom: 0in;"> outdir =
"/home/koa/Graphite(2010-08-16)-A/Bulk/Band-DOS/tmp",</p>
<p style="margin-bottom: 0in;"> prefix='bulk'</p>
<p style="margin-bottom: 0in;"> /</p>
<p style="margin-bottom: 0in;">&SYSTEM</p>
<p style="margin-bottom: 0in;"> ibrav = 4,</p>
<p style="margin-bottom: 0in;"> a = 2.457917036,</p>
<p style="margin-bottom: 0in;"> b = 2.457917036,</p>
<p style="margin-bottom: 0in;"> c = 6.302440996,</p>
<p style="margin-bottom: 0in;"> cosab = -0.5,</p>
<p style="margin-bottom: 0in;"> cosac = 1.0,</p>
<p style="margin-bottom: 0in;"> cosbc = 1.0,</p>
<p style="margin-bottom: 0in;"> nat = 4,</p>
<p style="margin-bottom: 0in;"> ntyp = 1,</p>
<p style="margin-bottom: 0in;"> ecutwfc = 40.D0,</p>
<p style="margin-bottom: 0in;"> ecutrho = 480.D0,</p>
<p style="margin-bottom: 0in;"> occupations = 'smearing'</p>
<p style="margin-bottom: 0in;"> smearing ='mp',
</p>
<p style="margin-bottom: 0in;"> degauss = 0.03,</p>
<p style="margin-bottom: 0in;"> nspin = 2,</p>
<p style="margin-bottom: 0in;"> starting_magnetization(1)= 0.01,</p>
<p style="margin-bottom: 0in;"> london=.true.,</p>
<p style="margin-bottom: 0in;"> /</p>
<p style="margin-bottom: 0in;">&ELECTRONS</p>
<p style="margin-bottom: 0in;"> conv_thr = 1.D-6,</p>
<p style="margin-bottom: 0in;"> mixing_beta = 0.7D0,</p>
<p style="margin-bottom: 0in;"> diagonalization = "david",</p>
<p style="margin-bottom: 0in;">/</p>
<p style="margin-bottom: 0in;">ATOMIC_SPECIES</p>
<p style="margin-bottom: 0in;">C 12.0107 C.pbe-rrkjus.UPF</p>
<p style="margin-bottom: 0in;">ATOMIC_POSITIONS {angstrom}</p>
<p style="margin-bottom: 0in;">C 0.000000000 0.000000000
0.000000000</p>
<p style="margin-bottom: 0in;">C 0.000000000 1.419079061
0.000000000</p>
<p style="margin-bottom: 0in;">C 0.000000000 0.000000000
3.151220498</p>
<p style="margin-bottom: 0in;">C 1.228958518 0.709539531
3.151220498</p>
<p style="margin-bottom: 0in;">K_POINTS {crystal}</p>
<p style="margin-bottom: 0in;">141</p>
<p style="margin-bottom: 0in;"><font size="1">0.333330        0.333330        0.000000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.316664        0.316664        0.000000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.299997        0.299997        0.000000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.283331        0.283331        0.000000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.266664        0.266664        0.000000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.249998        0.249998        0.000000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.233331        0.233331        0.000000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.216665        0.216665        0.000000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.199998        0.199998        0.000000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.183332        0.183332        0.000000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.166665        0.166665        0.000000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.149999        0.149999        0.000000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.133332        0.133332        0.000000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.116666        0.116666        0.000000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.099999        0.099999        0.000000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.083332        0.083332        0.000000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.066666        0.066666        0.000000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.049999        0.049999        0.000000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.033333        0.033333        0.000000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.016666        0.016666        0.000000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.000000        0.000000        0.000000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.025000        0.000000        0.000000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.050000        0.000000        0.000000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.075000        0.000000        0.000000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.100000        0.000000        0.000000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.125000        0.000000        0.000000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.150000        0.000000        0.000000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.175000        0.000000        0.000000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.200000        0.000000        0.000000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.225000        0.000000        0.000000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.250000        0.000000        0.000000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.275000        0.000000        0.000000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.300000        0.000000        0.000000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.325000        0.000000        0.000000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.350000        0.000000        0.000000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.375000        0.000000        0.000000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.400000        0.000000        0.000000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.425000        0.000000        0.000000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.450000        0.000000        0.000000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.475000        0.000000        0.000000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.500000        0.000000        0.000000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.491667        0.016667        0.000000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.483333        0.033333        0.000000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.475000        0.050000        0.000000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.466666        0.066666        0.000000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.458333        0.083333        0.000000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.449999        0.099999        0.000000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.441666        0.116666        0.000000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.433332        0.133332        0.000000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.424999        0.149999        0.000000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.416665        0.166665        0.000000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.408332        0.183332        0.000000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.399998        0.199998        0.000000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.391665        0.216665        0.000000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.383331        0.233331        0.000000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.374998        0.249998        0.000000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.366664        0.266664        0.000000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.358331        0.283331        0.000000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.349997        0.299997        0.000000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.341664        0.316664        0.000000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.333330        0.333330        0.000000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.333330        0.333330        0.025000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.333330        0.333330        0.050000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.333330        0.333330        0.075000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.333330        0.333330        0.100000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.333330        0.333330        0.125000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.333330        0.333330        0.150000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.333330        0.333330        0.175000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.333330        0.333330        0.200000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.333330        0.333330        0.225000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.333330        0.333330        0.250000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.333330        0.333330        0.275000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.333330        0.333330        0.300000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.333330        0.333330        0.325000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.333330        0.333330        0.350000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.333330        0.333330        0.375000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.333330        0.333330        0.400000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.333330        0.333330        0.425000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.333330        0.333330        0.450000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.333330        0.333330        0.475000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.333330        0.333330        0.500000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.316664        0.316664        0.500000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.299997        0.299997        0.500000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.283331        0.283331        0.500000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.266664        0.266664        0.500000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.249998        0.249998        0.500000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.233331        0.233331        0.500000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.216665        0.216665        0.500000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.199998        0.199998        0.500000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.183332        0.183332        0.500000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.166665        0.166665        0.500000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.149999        0.149999        0.500000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.133332        0.133332        0.500000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.116666        0.116666        0.500000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.099999        0.099999        0.500000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.083332        0.083332        0.500000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.066666        0.066666        0.500000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.049999        0.049999        0.500000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.033333        0.033333        0.500000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.016666        0.016666        0.500000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.000000        0.000000        0.500000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.025000        0.000000        0.500000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.050000        0.000000        0.500000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.075000        0.000000        0.500000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.100000        0.000000        0.500000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.125000        0.000000        0.500000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.150000        0.000000        0.500000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.175000        0.000000        0.500000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.200000        0.000000        0.500000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.225000        0.000000        0.500000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.250000        0.000000        0.500000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.275000        0.000000        0.500000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.300000        0.000000        0.500000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.325000        0.000000        0.500000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.350000        0.000000        0.500000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.375000        0.000000        0.500000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.400000        0.000000        0.500000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.425000        0.000000        0.500000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.450000        0.000000        0.500000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.475000        0.000000        0.500000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.500000        0.000000        0.500000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.491667        0.016667        0.500000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.483333        0.033333        0.500000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.475000        0.050000        0.500000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.466666        0.066666        0.500000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.458333        0.083333        0.500000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.449999        0.099999        0.500000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.441666        0.116666        0.500000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.433332        0.133332        0.500000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.424999        0.149999        0.500000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.416665        0.166665        0.500000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.408332        0.183332        0.500000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.399998        0.199998        0.500000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.391665        0.216665        0.500000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.383331        0.233331        0.500000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.374998        0.249998        0.500000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.366664        0.266664        0.500000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.358331        0.283331        0.500000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.349997        0.299997        0.500000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.341664        0.316664        0.500000        1.000000</font></p>
<p style="margin-bottom: 0in;"><font size="1">0.333330        0.333330        0.500000        1.000000</font></p>
<p style="margin-bottom: 0in;"><br>
</p>
<p style="margin-bottom: 0in;"><b>SCF input:</b></p>
<p style="margin-bottom: 0in;"><br>
</p>
<p style="margin-bottom: 0in;">&CONTROL
</p>
<p style="margin-bottom: 0in;"> calculation = "scf",
</p>
<p style="margin-bottom: 0in;"> pseudo_dir =
"/home/koa/soft/qe4.2/espresso-4.2/pseudo",
</p>
<p style="margin-bottom: 0in;"> outdir =
"/home/koa/Graphite(2010-08-16)-A/Bulk/Band-DOS/tmp",
</p>
<p style="margin-bottom: 0in;"> prefix='bulk'
</p>
<p style="margin-bottom: 0in;"> /
</p>
<p style="margin-bottom: 0in;">&SYSTEM
</p>
<p style="margin-bottom: 0in;"> ibrav = 4,
</p>
<p style="margin-bottom: 0in;"> a = 2.457917036,
</p>
<p style="margin-bottom: 0in;"> b = 2.457917036,
</p>
<p style="margin-bottom: 0in;"> c = 6.302440996,
</p>
<p style="margin-bottom: 0in;"> cosab = -0.5,
</p>
<p style="margin-bottom: 0in;"> cosac = 1.0,
</p>
<p style="margin-bottom: 0in;"> cosbc = 1.0,
</p>
<p style="margin-bottom: 0in;"> nat = 4,
</p>
<p style="margin-bottom: 0in;"> ntyp = 1,
</p>
<p style="margin-bottom: 0in;"> ecutwfc = 40.D0,
</p>
<p style="margin-bottom: 0in;"> ecutrho = 480.D0,
</p>
<p style="margin-bottom: 0in;"> occupations = 'smearing'
</p>
<p style="margin-bottom: 0in;"> smearing ='mp',
</p>
<p style="margin-bottom: 0in;"> degauss = 0.03,
</p>
<p style="margin-bottom: 0in;"> nspin = 2,
</p>
<p style="margin-bottom: 0in;"> starting_magnetization(1)= 0.01,
</p>
<p style="margin-bottom: 0in;"> london=.true.,
</p>
<p style="margin-bottom: 0in;"> /
</p>
<p style="margin-bottom: 0in;">&ELECTRONS
</p>
<p style="margin-bottom: 0in;"> conv_thr = 1.D-6,
</p>
<p style="margin-bottom: 0in;"> mixing_beta = 0.7D0,
</p>
<p style="margin-bottom: 0in;"> diagonalization = "david",
</p>
<p style="margin-bottom: 0in;">/
</p>
<p style="margin-bottom: 0in;">ATOMIC_SPECIES
</p>
<p style="margin-bottom: 0in;">C 12.0107 C.pbe-rrkjus.UPF
</p>
<p style="margin-bottom: 0in;">ATOMIC_POSITIONS {angstrom}
</p>
<p style="margin-bottom: 0in;">C 0.000000000 0.000000000
0.000000000
</p>
<p style="margin-bottom: 0in;">C 0.000000000 1.419079061
0.000000000
</p>
<p style="margin-bottom: 0in;">C 0.000000000 0.000000000
3.151220498
</p>
<p style="margin-bottom: 0in;">C 1.228958518 0.709539531
3.151220498
</p>
<p style="margin-bottom: 0in;">K_POINTS {automatic}
</p>
<p style="margin-bottom: 0in;">10 10 5 1 1 1</p><p style="margin-bottom: 0in;"><br></p><p style="margin-bottom: 0in;">Truly Yours</p><p style="margin-bottom: 0in;">Masoud Nahali</p><p style="margin-bottom: 0in;">SUT<br></p>