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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>