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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