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/[email protected]/msg28253.html and related posts on this thread. Giovanni > On 26 Apr 2016, at 11:07, n16031320 <[email protected]> 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 > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum -- 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: [email protected] 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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