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<font size="2">Dear users and
developers:
<br />
</font>
<div><font size="2">I want to reproduce the band structure of paper:<span 1.173;"="" line-height:="" -0.5px;="" letter-spacing:="" pgothic",sans-serif;="" ゴシック",osaka,"ms="" ¢øゴシック","¢õ¢û="" ¢õ¢û="" style="color: rgb(34, 34, 34);">Ultralow thermal conductivity and high
thermoelectric
figure of merit in SnSe
crystals</span></font></div>
<div><font size="2">First I relax the structure, then I got the lattice
parameter pretty similar to the
paper.</font></div>
<div><font size="2">Then I try to plot the band structure with high symmetry
points, but it have some noice, especially at x-axis around
7.</font></div>
<div><font size="2">here is my step:1.pw.x scf calculation 2.pw.x band structure
calculation 3.bands.x
calculation</font></div>
<div><font size="2">here is my result compare to the
paper: </font>http://imgur.com/Bu8IXEx</div>
<div><font size="2">here is my input
file:
<br />--
<br /></font></div>
<div>
&CONTROL
<br />
calculation = 'bands'
,
<br />
outdir = '/home/yh/test-origin/tmpdir'
,
<br />
pseudo_dir = '/home/yh/download/pbe.0.3.1/PSEUDOPOTENTIALS'
,
<br />
prefix = 'snse'
,
<br />
verbosity = 'high'
,
<br /> /
<br /> &SYSTEM
<br />
ibrav =
0,
<br />
celldm(1) =
21.86413136,
<br />
nat =
8,
<br />
ntyp =
2,
<br />
ecutwfc = 40
,
<br />
ecutrho = 480
,
<br />
occupations = 'smearing'
,
<br />
degauss = 0.002
,
<br />
smearing = 'mp'
,
<br /> /
<br /> &ELECTRONS
<br />
conv_thr = 1D-7
,
<br />
mixing_beta = 0.7D0
,
<br />
diagonalization = 'david'
,
<br /> /
<br />CELL_PARAMETERS
alat
<br /> 1.019796815 0.000000000
0.000000000
<br /> 0.000000000 0.361969797
0.000000000
<br /> 0.000000000 0.000000000
0.395204257
<br />ATOMIC_SPECIES
<br /> Se 78.97100 Se.pbe-n-kjpaw_psl.0.2.UPF
<br /> Sn 118.71000 Sn.pbe-dn-kjpaw_psl.0.2.UPF
<br />ATOMIC_POSITIONS angstrom
<br />Se 1.691093883
1.046997637
0.141372764
<br />Se 10.107955270
3.140992912
4.431140486
<br />Se 4.208430693
3.140992912
2.427629389
<br />Se 7.590618459
1.046997637
2.144883861
<br />Sn 10.359400334
1.046997637
1.738307106
<br />Sn 1.439648818
3.140992912
2.834206144
<br />Sn 7.339172374
3.140992912
4.024563731
<br />Sn 4.459875758
1.046997637
0.547949519
<br />K_POINTS crystal_b
<br />9
<br /> 0.500000000 0.000000000
0.000000000 30.000000000
!X
<br /> 0.000000000 0.000000000
0.000000000 30.000000000
!G
<br /> 0.000000000 0.500000000
0.000000000 30.000000000
!Y
<br /> 0.500000000 0.500000000
0.000000000 30.000000000
!P
<br /> 0.000000000 0.000000000
0.000000000 30.000000000
!G
<br /> 0.500000000 0.000000000
0.500000000 30.000000000
!A
<br /> 0.000000000 0.000000000
0.500000000 30.000000000
!Z
<br /> 0.000000000 0.000000000
0.000000000 30.000000000
!G
<br /> 0.500000000 0.500000000
0.500000000 1.000000000
!T
<br />--
<br /></div>
<div><font size="2">Could you please tell me which part I did
wrong?</font></div>
<div><font size="2">Thank you in
advance.</font></div>
<div><font size="2">Regards,</font></div>
<div><span style="font-size: small;">Yao-Hong
Huang</span></div>
<div><span style="font-size: small;">-- </span></div>
<div><span style="font-size: small;">Department of Mechanical
Engineering </span></div>
<div><span style="font-size: small;">National Cheng Kung
University</span></div>
<div><span style="font-size: small;">Tainan, Taiwan
</span></div>
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