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<DIV style="FONT-SIZE: 14pt; FONT-FAMILY: Times New Roman">Dear all,</DIV>
<DIV style="FONT-SIZE: 14pt; FONT-FAMILY: Times New Roman">I ran a band
structure calculation at some high symmetry k-points for a
hexagonal structure (SiC 111).</DIV>
<DIV style="FONT-SIZE: 14pt; FONT-FAMILY: Times New Roman">I try the following
two sets of k-points:</DIV>
<DIV style="FONT-SIZE: 14pt; FONT-FAMILY: Times New Roman">S1. </DIV>
<DIV style="FONT-SIZE: 14pt; FONT-FAMILY: Times New Roman">K_POINTS</DIV>
<DIV style="FONT-SIZE: 14pt; FONT-FAMILY: Times New Roman"> 3</DIV>
<DIV
style="FONT-SIZE: 14pt; FONT-FAMILY: Times New Roman"> 0.000 0.000 0.000 1.0</DIV>
<DIV
style="FONT-SIZE: 14pt; FONT-FAMILY: Times New Roman"> 0.333 0.333 0.000 1.0</DIV>
<DIV
style="FONT-SIZE: 14pt; FONT-FAMILY: Times New Roman"> 0.500 0.000 0.000 1.0</DIV>
<DIV style="FONT-SIZE: 14pt; FONT-FAMILY: Times New Roman">S2. </DIV>
<DIV style="FONT-SIZE: 14pt; FONT-FAMILY: Times New Roman">K_POINTS </DIV>
<DIV style="FONT-SIZE: 14pt; FONT-FAMILY: Times New Roman"> 3</DIV>
<DIV
style="FONT-SIZE: 14pt; FONT-FAMILY: Times New Roman"> 0.0 0.0 0.0 1</DIV>
<DIV
style="FONT-SIZE: 14pt; FONT-FAMILY: Times New Roman">-0.333 0.667 0.000 1</DIV>
<DIV
style="FONT-SIZE: 14pt; FONT-FAMILY: Times New Roman"> 0.000 0.500 0.000 1</DIV>
<DIV style="FONT-SIZE: 14pt; FONT-FAMILY: Times New Roman"> </DIV>
<DIV style="FONT-SIZE: 14pt; FONT-FAMILY: Times New Roman">S1 leads to the
following energy band:</DIV>
<DIV
style="FONT-SIZE: 14pt; FONT-FAMILY: Times New Roman"> k = 0.0000 0.0000 0.0000 ( 1139 PWs) bands (ev):</DIV>
<DIV
style="FONT-SIZE: 14pt; FONT-FAMILY: Times New Roman"> -17.6202 -7.0494 -4.2017 -4.2017 -0.4467 1.5150 1.6453 2.3677</DIV>
<DIV
style="FONT-SIZE: 14pt; FONT-FAMILY: Times New Roman"> k = 0.3330 0.3330 0.0000 ( 1095 PWs) bands (ev):</DIV>
<DIV
style="FONT-SIZE: 14pt; FONT-FAMILY: Times New Roman"> -15.2584 -10.1839 -6.6316 -4.3186 0.2328 1.6659 3.8224 4.8909</DIV>
<DIV
style="FONT-SIZE: 14pt; FONT-FAMILY: Times New Roman"> k = 0.5000 0.0000 0.0000 ( 1096 PWs) bands (ev):</DIV>
<DIV
style="FONT-SIZE: 14pt; FONT-FAMILY: Times New Roman"> -15.1008 -10.7511 -5.7976 -4.1069 -0.3499 0.3805 4.1445 5.3833</DIV>
<DIV
style="FONT-SIZE: 14pt; FONT-FAMILY: Times New Roman"> highest occupied, lowest unoccupied level (ev): -4.1069 -0.4467</DIV>
<DIV style="FONT-SIZE: 14pt; FONT-FAMILY: Times New Roman">however, S2 leads
to:</DIV>
<DIV style="FONT-SIZE: 14pt; FONT-FAMILY: Times New Roman">
<DIV> k = 0.0000 0.0000 0.0000 ( 1139 PWs) bands (ev):</DIV>
<DIV> -17.7480 -7.1365 -4.3482 -4.3482 -0.5055 1.5128 1.6485 2.3416</DIV>
<DIV> k =-0.3330 0.6670 0.0000 ( 1092 PWs) bands (ev):</DIV>
<DIV> -15.8503 -9.8006 -5.8672 -4.9789 0.6816 0.8106 3.0639 4.2245</DIV>
<DIV> k = 0.0000 0.5000 0.0000 ( 1102 PWs) bands (ev):</DIV>
<DIV> -15.1554 -10.1200 -7.9378 -4.0954 0.0949 3.2276 4.3675 4.3703</DIV>
<DIV> highest occupied, lowest unoccupied level (ev): -4.0954 -0.5055</DIV> </DIV>
<DIV style="FONT-SIZE: 14pt; FONT-FAMILY: Times New Roman">The differences
between two results seem to be large.</DIV>
<DIV style="FONT-SIZE: 14pt; FONT-FAMILY: Times New Roman">The
differences between two jobs are only the setting of
k-points. </DIV>
<DIV style="FONT-SIZE: 14pt; FONT-FAMILY: Times New Roman">The input file is as
follow:</DIV>
<DIV
style="FONT-SIZE: 14pt; FONT-FAMILY: Times New Roman">*********************************************</DIV>
<DIV style="FONT-SIZE: 14pt; FONT-FAMILY: Times New Roman">
<DIV>&control</DIV>
<DIV> calculation='scf'</DIV>
<DIV> restart_mode='from_scratch',</DIV>
<DIV> prefix='SiC111'</DIV>
<DIV>/</DIV>
<DIV>&system</DIV>
<DIV>ibrav=0,nat=2,ntyp=2</DIV>
<DIV>ecutwfc = 15.0, occupations='fixed'</DIV>
<DIV>nbnd=8</DIV>
<DIV>/</DIV>
<DIV>&electrons</DIV>
<DIV> diagonalization='david',</DIV>
<DIV> conv_thr = 1.0d-10,</DIV>
<DIV> mixing_beta = 0.5,</DIV>
<DIV> startingwfc='random',</DIV>
<DIV>/</DIV>
<DIV>ATOMIC_SPECIES</DIV>
<DIV>Si 28.06 Si.pbe-mt_gipaw.UPF </DIV>
<DIV>C 12.01 C.pbe-mt_gipaw.UPF</DIV>
<DIV>K_POINTS</DIV>
<DIV> 3</DIV>
<DIV> 0.000 0.000 0.000 1.0</DIV>
<DIV> 0.333 0.333 0.000 1.0</DIV>
<DIV> 0.500 0.000 0.000 1.0</DIV>
<DIV> </DIV>
<DIV>CELL_PARAMETERS (angstrom)</DIV>
<DIV> 2.6844596 -1.5498735 0.0000000 </DIV>
<DIV> 0.0000000 3.0997470 0.0000000 </DIV>
<DIV> 0.0000000 0.0000000 20.0077731 </DIV>
<DIV>ATOMIC_POSITIONS (crystal)</DIV>
<DIV> C 0.000000 0.000000 0.500000 </DIV>
<DIV> Si 0.333333 -0.333333 0.500000 </DIV></DIV>
<DIV
style="FONT-SIZE: 14pt; FONT-FAMILY: Times New Roman">*********************************************</DIV>
<DIV style="FONT-SIZE: 14pt; FONT-FAMILY: Times New Roman"> </DIV>
<DIV style="FONT-SIZE: 14pt; FONT-FAMILY: Times New Roman"> </DIV>
<DIV style="FONT-SIZE: 14pt; FONT-FAMILY: Times New Roman">Any help will be
appreciated.</DIV>
<DIV style="FONT-SIZE: 14pt; FONT-FAMILY: Times New Roman"> </DIV>
<DIV style="FONT-SIZE: 14pt; FONT-FAMILY: Times New Roman">
<DIV><SPAN style="FONT-SIZE: 10.5pt; FONT-FAMILY: ËÎÌå; COLOR: #000000"><SPAN
style="FONT-SIZE: 12pt; FONT-FAMILY: Monotype Corsiva">Youzhao
Lan</SPAN><BR><SPAN
style="FONT-SIZE: 12pt; FONT-FAMILY: Times New Roman">Zhejiang Normal
University, </SPAN></SPAN></DIV>
<DIV><SPAN style="FONT-SIZE: 10.5pt; FONT-FAMILY: ËÎÌå; COLOR: #000000"><SPAN
style="FONT-SIZE: 12pt; FONT-FAMILY: Times New Roman">China.</SPAN><BR></SPAN><SPAN
style="FONT-SIZE: 10.5pt; FONT-FAMILY: ËÎÌå; COLOR: #000000"><SPAN
style="FONT-SIZE: 12pt; FONT-FAMILY: Times New Roman">--------------------------------------------------------<BR></SPAN></DIV></SPAN></DIV>
<DIV style="FONT-SIZE: 14pt; FONT-FAMILY: Times New Roman"> </DIV>
<DIV style="FONT-SIZE: 14pt; FONT-FAMILY: Times New Roman"> </DIV>
<DIV style="FONT-SIZE: 14pt; FONT-FAMILY: Times New Roman"> </DIV>
<DIV style="FONT-SIZE: 14pt; FONT-FAMILY: Times New Roman"> </DIV>
<DIV style="FONT-SIZE: 14pt; FONT-FAMILY: Times New Roman"> </DIV>
<DIV style="FONT-SIZE: 12pt; FONT-FAMILY: Times New Roman"> </DIV>
<HR style="HEIGHT: 1px; WIDTH: 210px" align=left color=#b5c4df SIZE=1>
<DIV style="FONT-SIZE: 12pt; FONT-FAMILY: Times New Roman">2016-05-29
12:42:52</DIV></BODY></HTML>