[Pw_forum] some noices in band structure problem

[n16031320]

Dear users and developers:

I want to reproduce the band structure of paper:Ultralow thermal conductivity and high thermoelectric figure of merit in SnSe crystals

First I relax the structure, then I got the lattice parameter pretty similar to the paper.

Then I try to plot the band structure with high symmetry points, but it have some noice, especially at x-axis around 7.

here is my step:1.pw.x scf calculation 2.pw.x band structure calculation 3.bands.x calculation

here is my result compare to the paper: http://imgur.com/Bu8IXEx

here is my input file:
--

 &CONTROL
                 calculation = 'bands' ,
                      outdir = '/home/yh/test-origin/tmpdir' ,
                  pseudo_dir = '/home/yh/download/pbe.0.3.1/PSEUDOPOTENTIALS' ,
                      prefix = 'snse' ,
                   verbosity = 'high' ,
 /
 &SYSTEM
                       ibrav = 0,
                   celldm(1) = 21.86413136,
                         nat = 8,
                        ntyp = 2,
                     ecutwfc = 40 ,
                     ecutrho = 480 ,
                 occupations = 'smearing' ,
                     degauss = 0.002 ,
                    smearing = 'mp' ,
 /
 &ELECTRONS
                    conv_thr = 1D-7 ,
                 mixing_beta = 0.7D0 ,
             diagonalization = 'david' ,
 /
CELL_PARAMETERS alat
   1.019796815   0.000000000   0.000000000
   0.000000000   0.361969797   0.000000000
   0.000000000   0.000000000   0.395204257
ATOMIC_SPECIES
   Se   78.97100  Se.pbe-n-kjpaw_psl.0.2.UPF 
   Sn  118.71000  Sn.pbe-dn-kjpaw_psl.0.2.UPF 
ATOMIC_POSITIONS angstrom 
Se       1.691093883   1.046997637   0.141372764
Se      10.107955270   3.140992912   4.431140486
Se       4.208430693   3.140992912   2.427629389
Se       7.590618459   1.046997637   2.144883861
Sn      10.359400334   1.046997637   1.738307106
Sn       1.439648818   3.140992912   2.834206144
Sn       7.339172374   3.140992912   4.024563731
Sn       4.459875758   1.046997637   0.547949519
K_POINTS crystal_b 
9 
   0.500000000    0.000000000    0.000000000     30.000000000 !X
   0.000000000    0.000000000    0.000000000     30.000000000 !G
   0.000000000    0.500000000    0.000000000     30.000000000 !Y
   0.500000000    0.500000000    0.000000000     30.000000000 !P
   0.000000000    0.000000000    0.000000000     30.000000000 !G
   0.500000000    0.000000000    0.500000000     30.000000000 !A
   0.000000000    0.000000000    0.500000000     30.000000000 !Z
   0.000000000    0.000000000    0.000000000     30.000000000 !G
   0.500000000    0.500000000    0.500000000      1.000000000 !T
--

Could you please tell me which part I did wrong?

Thank you in advance.

Regards,

Yao-Hong Huang

-- 

Department of Mechanical Engineering 

National Cheng Kung University

Tainan, Taiwan  

 
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