[Pw_forum] some noices in band structure problem

[Giovanni Cantele]

it is not noise, just wrong eigenvalue sorting, so that because the plotting program connects consecutive points,
if one point belongs to a band and the next one to another one, you’ll see lines connecting different bands that appear
as noise.

See here:

http://www.mail-archive.com/pw_forum@pwscf.org/msg28253.html

and related posts on this thread.

Giovanni



> On 26 Apr 2016, at 11:07, n16031320 <n16031320 at mail.ncku.edu.tw> wrote:
> 
> 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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-- 

Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cantele at spin.cnr.it
Phone: +39 081 676910
Skype contact: giocan74

ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: http://people.na.infn.it/~cantele

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