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I need to generate an input file for band structure calculation along the following k path. how do I input the k path in the "bands.in" file? here, i need to calculate the band gap along all of the mentioned kpaths. enter image description here

&control
  calculation = 'bands',
  restart_mode = 'from_scratch',
  prefix = 'bands2',
  outdir = './tmp/'
  pseudo_dir = '/home/psuedo_sr'
  verbosity = 'high'
/

&system
    ibrav = 5,
    celldm(1) = 10.52826895, ! in bohr units
    celldm(4) = 0.5696, 
    nat = 10, ntyp = 3,
    ecutwfc = 50,
    ecutrho = 400.0,
    nbnd = 100,
    nspin=2,
    starting_magnetization(1) =   3
    starting_magnetization(2) =   0.5
    starting_magnetization(3) =   0.1
/

&electrons
    conv_thr = 1.0e-10
    electron_maxstep = 500
    mixing_beta = 0.3d0
/

ATOMIC_SPECIES
     Fe 55.845 Fe.pbe-spn-kjpaw_psl.1.0.0.UPF
     Ti 47.867 Ti.pbe-spn-kjpaw_psl.1.0.0.UPF
     O  15.999 O.pbe-n-kjpaw_psl.1.0.0.UPF

ATOMIC_POSITIONS (crystal)
Ti     0.145414993         0.145414710         0.145414993
Ti     0.854586005         0.854584396         0.854586005
Fe     0.357185096         0.357184410         0.357185096
Fe     0.642815828         0.642814636         0.642815828
O     0.562447965         0.953017414         0.220108926
O     0.953018606         0.220107913         0.562447786
O     0.220108837         0.562446773         0.953018665
O     0.437552989         0.046981703         0.779892027
O     0.046982408         0.779891193         0.437553167
O     0.779892147         0.437552273         0.046982329

K_POINTS {crystal_b}
13
   0.0000000000     0.0000000000     0.0000000000     20 !GAMMA
   0.5000000000     0.0000000000     0.0000000000     20 !L
   0.7662337662     0.2337662338     0.5000000000     20 !B1
   0.5000000000    -0.2337662338     0.2337662338     20 !B
   0.0000000000    -0.5000000000     0.0000000000     20 !Z
   0.0000000000     0.0000000000     0.0000000000     20 !GAMMA
   0.7662337662     0.3666666667     0.3666666667     20 !X
   0.6333333333     0.0000000000     0.3666666667     20 !Q
   0.5000000000     0.0000000000     0.5000000000     20 !F
   0.3666666667    -0.2337662338     0.3666666667     20 !P1
   0.0000000000    -0.5000000000     0.0000000000     20 !Z
   0.5000000000     0.0000000000     0.0000000000     20 !L
   0.3666666667    -0.3666666667     0.0000000000     20 !P 
           
HUBBARD (atomic)
  U Fe-3d 5.3
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  • 1
    $\begingroup$ Does this answer your question? How to create an input file for band calculation $\endgroup$
    – Anyon
    Nov 23, 2023 at 15:46
  • $\begingroup$ @Anyon Thanks for the information. Do u have any idea about giving two or more K-paths at once, is that correct? $\endgroup$
    – Prasad
    Nov 24, 2023 at 7:34
  • $\begingroup$ @Prasad Did you get the answer for your question with the link provided by Anyon? $\endgroup$ Nov 25, 2023 at 11:00
  • $\begingroup$ @JaafarMehrez not yet got any clear answer. $\endgroup$
    – Prasad
    Nov 25, 2023 at 11:57
  • 1
    $\begingroup$ @JaafarMehrez Thank you for the explanation. $\endgroup$
    – Prasad
    Nov 26, 2023 at 5:55

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