<html><head><meta http-equiv="Content-Type" content="text/html charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">it is not noise, just wrong eigenvalue sorting, so that because the plotting program connects consecutive points,<div class="">if one point belongs to a band and the next one to another one, you’ll see lines connecting different bands that appear</div><div class="">as noise.</div><div class=""><br class=""></div><div class="">See here:</div><div class=""><br class=""></div><div class=""><a href="http://www.mail-archive.com/pw_forum@pwscf.org/msg28253.html" class="">http://www.mail-archive.com/pw_forum@pwscf.org/msg28253.html</a></div><div class=""><br class=""></div><div class="">and related posts on this thread.</div><div class=""><br class=""></div><div class="">Giovanni<br class=""><div class=""><br class=""></div><div class=""><br class=""></div><div class=""><br class=""><div><blockquote type="cite" class=""><div class="">On 26 Apr 2016, at 11:07, n16031320 <<a href="mailto:n16031320@mail.ncku.edu.tw" class="">n16031320@mail.ncku.edu.tw</a>> wrote:</div><br class="Apple-interchange-newline"><div class="">
<meta content="text/html; charset=big5" http-equiv="Content-Type" class="">
<meta content="OPENWEBMAIL" name="GENERATOR" class="">
<div bgcolor="#ffffff" class="">
<font size="2" class="">
<font size="2" class="">
<font size="2" class="">
<font size="2" class="">
<font size="2" class="">
<font size="2" class="">Dear users and
developers:
<br class="">
</font>
<div class=""><font size="2" class="">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="" ｐゴシック","ｍｓ="" ｍｓ="" style="color: rgb(34, 34, 34);" class="">Ultralow thermal conductivity and high
thermoelectric
figure of merit in SnSe
crystals</span></font></div>
<div class=""><font size="2" class="">First I relax the structure, then I got the lattice
parameter pretty similar to the
paper.</font></div>
<div class=""><font size="2" class="">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 class=""><font size="2" class="">here is my step:1.pw.x scf calculation 2.pw.x band structure
calculation 3.bands.x
calculation</font></div>
<div class=""><font size="2" class="">here is my result compare to the
paper: </font><a href="http://imgur.com/Bu8IXEx" class="">http://imgur.com/Bu8IXEx</a></div>
<div class=""><font size="2" class="">here is my input
file:
<br class="">--
<br class=""></font></div>
<div class="">
&CONTROL
<br class="">
calculation = 'bands'
,
<br class="">
outdir = '/home/yh/test-origin/tmpdir'
,
<br class="">
pseudo_dir = '/home/yh/download/pbe.0.3.1/PSEUDOPOTENTIALS'
,
<br class="">
prefix = 'snse'
,
<br class="">
verbosity = 'high'
,
<br class=""> /
<br class=""> &SYSTEM
<br class="">
ibrav =
0,
<br class="">
celldm(1) =
21.86413136,
<br class="">
nat =
8,
<br class="">
ntyp =
2,
<br class="">
ecutwfc = 40
,
<br class="">
ecutrho = 480
,
<br class="">
occupations = 'smearing'
,
<br class="">
degauss = 0.002
,
<br class="">
smearing = 'mp'
,
<br class=""> /
<br class=""> &ELECTRONS
<br class="">
conv_thr = 1D-7
,
<br class="">
mixing_beta = 0.7D0
,
<br class="">
diagonalization = 'david'
,
<br class=""> /
<br class="">CELL_PARAMETERS
alat
<br class=""> 1.019796815 0.000000000
0.000000000
<br class=""> 0.000000000 0.361969797
0.000000000
<br class=""> 0.000000000 0.000000000
0.395204257
<br class="">ATOMIC_SPECIES
<br class=""> Se 78.97100 Se.pbe-n-kjpaw_psl.0.2.UPF
<br class=""> Sn 118.71000 Sn.pbe-dn-kjpaw_psl.0.2.UPF
<br class="">ATOMIC_POSITIONS angstrom
<br class="">Se 1.691093883
1.046997637
0.141372764
<br class="">Se 10.107955270
3.140992912
4.431140486
<br class="">Se 4.208430693
3.140992912
2.427629389
<br class="">Se 7.590618459
1.046997637
2.144883861
<br class="">Sn 10.359400334
1.046997637
1.738307106
<br class="">Sn 1.439648818
3.140992912
2.834206144
<br class="">Sn 7.339172374
3.140992912
4.024563731
<br class="">Sn 4.459875758
1.046997637
0.547949519
<br class="">K_POINTS crystal_b
<br class="">9
<br class=""> 0.500000000 0.000000000
0.000000000 30.000000000
!X
<br class=""> 0.000000000 0.000000000
0.000000000 30.000000000
!G
<br class=""> 0.000000000 0.500000000
0.000000000 30.000000000
!Y
<br class=""> 0.500000000 0.500000000
0.000000000 30.000000000
!P
<br class=""> 0.000000000 0.000000000
0.000000000 30.000000000
!G
<br class=""> 0.500000000 0.000000000
0.500000000 30.000000000
!A
<br class=""> 0.000000000 0.000000000
0.500000000 30.000000000
!Z
<br class=""> 0.000000000 0.000000000
0.000000000 30.000000000
!G
<br class=""> 0.500000000 0.500000000
0.500000000 1.000000000
!T
<br class="">--
<br class=""></div>
<div class=""><font size="2" class="">Could you please tell me which part I did
wrong?</font></div>
<div class=""><font size="2" class="">Thank you in
advance.</font></div>
<div class=""><font size="2" class="">Regards,</font></div>
<div class=""><span style="font-size: small;" class="">Yao-Hong
Huang</span></div>
<div class=""><span style="font-size: small;" class="">-- </span></div>
<div class=""><span style="font-size: small;" class="">Department of Mechanical
Engineering </span></div>
<div class=""><span style="font-size: small;" class="">National Cheng Kung
University</span></div>
<div class=""><span style="font-size: small;" class="">Tainan, Taiwan
</span></div>
</font>
</font>
</font>
</font>
</font>
</div>
_______________________________________________<br class="">Pw_forum mailing list<br class=""><a href="mailto:Pw_forum@pwscf.org" class="">Pw_forum@pwscf.org</a><br class="">http://pwscf.org/mailman/listinfo/pw_forum</div></blockquote></div><br class=""><div class="">
-- <br class=""><br class="">Giovanni Cantele, PhD<br class="">CNR-SPIN<br class="">c/o Dipartimento di Fisica<br class="">Universita' di Napoli "Federico II"<br class="">Complesso Universitario M. S. Angelo - Ed. 6<br class="">Via Cintia, I-80126, Napoli, Italy<br class="">e-mail: <a href="mailto:giovanni.cantele@spin.cnr.it" class="">giovanni.cantele@spin.cnr.it</a><br class="">Phone: +39 081 676910<br class="">Skype contact: giocan74<br class=""><br class="">ResearcherID: <a href="http://www.researcherid.com/rid/A-1951-2009" class="">http://www.researcherid.com/rid/A-1951-2009</a><br class="">Web page: <a href="http://people.na.infn.it/~cantele" class="">http://people.na.infn.it/~cantele</a><br class="">
</div>
<br class=""></div></div></body></html>