[Pw_forum] Band Structures Calculations

[Ngoc Linh Nguyen]

Overview the K_POINTS in input file, I don't see any problem in it. But I
have 2 wondering points:
  1. Have you run scf for your system yet? If yes, you can find Fermi
energy level for the metal system.
  2. You are consider ibrav =0, why you put  cosAB, cosAC or cosBC

So, the solution is run with "scf"  first, then run with "bands", More
detail let see in example01.

Good luck,

Linh

> Dear Friends,
> Â 
> I am trying to calculate the band structure of GeNW using PWScf. My input
> file is below when I submit this job I got the error message “can’t
> read the k-points”. Can anyone please help me to overcome this problem
> and also how to get the Fermi Energy? Thanks a lot.
> Â 
> Â 
> &CONTROL
> Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â  calculation = 'bands',
> Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â  restart_mode = 'from_scratch',
> Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â  prefix = 'h-genw'
> Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â  outdir =
> '/Scratch/ihpcalam/h-genw/',
> Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â  pseudo_dir =
> '/Scratch/ihpcalam/pseudo/'
> Â /
> Â &SYSTEM
> Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â  ibrav = 0,
> Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â  A = 31.00 ,
> Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â  B = 31.00 ,
> Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â  C = 11.55 ,
> Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â  cosAB = 0 ,
> Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â  cosAC = 0 ,
> Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â  cosBC = 0 ,
> Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â  nat = 112,
> Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â  ntyp = 2,
> Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â  ecutwfc = 30.00,
> Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â  occupations = 'smearing' ,
> Â /
> Â &ELECTRONS
> Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â  conv_thr = 1.0d-6
> Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â  mixing_mode = 'plain'
> Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â  mixing_beta = 0.7
> Â Â Â Â Â Â Â Â Â Â Â Â  diagonalization = 'david'
> Â /
> &IONS
> Â  ion_dynamics = 'damp',
> Â  pot_extrapolation = "second_order",
> Â  wfc_extrapolation = "second_order",
> /
> &CELL
> cell_dynamics = 'damp-pr' ,
> press_conv_thr = 0.1 ,
> /
> CELL_PARAMETERS cubic
> Â Â  0.999364983Â Â  0.000000228Â Â  0.000000624
> Â Â  0.000000228Â Â  0.999363704Â  -0.000000544
> Â Â  0.000000232Â  -0.000000202Â Â  0.371528245
> ATOMIC_SPECIES
>    Ge   72.61000  Ge.pbe-paw_kj.UPF
> Â Â Â  HÂ Â Â  1.00794Â  H.pbe-paw_kj.UPF
> ATOMIC_POSITIONS angstrom
> Ge      12.801794970  12.801763793   1.439416230
> Ge      12.877095227  10.747187971   2.816319487
> Ge             ……………………………
> ……………………………………………………………………
> ……………………………………………………………………
> Â 
> K_POINTS
> 28
> Â Â  0.0 0.0 0.0 1.0
> Â Â  0.0 0.0 0.1 1.0
> Â Â  0.0 0.0 0.2 1.0
> Â Â  0.0 0.0 0.3 1.0
> Â Â  0.0 0.0 0.4 1.0
> Â Â  0.0 0.0 0.5 1.0
> Â Â  0.0 0.0 0.6 1.0
> Â Â  0.0 0.0 0.7 1.0
> Â Â  0.0 0.0 0.8 1.0
> Â Â  0.0 0.0 0.9 1.0
> Â Â  0.0 0.0 1.0 1.0
> Â Â  0.0 0.0 0.0 1.0
> Â Â  0.0 0.1 0.1 1.0
> Â Â  0.0 0.2 0.2 1.0
> Â Â  0.0 0.3 0.3 1.0
> Â Â  0.0 0.4 0.4 1.0
> Â Â  0.0 0.5 0.5 1.0
> Â Â  0.0 0.6 0.6 1.0
> Â Â  0.0 0.7 0.7 1.0
> Â Â  0.0 0.8 0.8 1.0
> Â Â  0.0 0.9 0.9 1.0
> Â Â  0.0 1.0 1.0 1.0
> Â Â  0.0 0.0 0.0 1.0
> Â Â  0.1 0.1 0.1 1.0
> Â Â  0.2 0.2 0.2 1.0
> Â Â  0.3 0.3 0.3 1.0
> Â Â  0.4 0.4 0.4 1.0
> Â Â  0.5 0.5 0.5 1.0
> Â 
> Â 
> Warm regardsSk Mahasin Alam
>
> M. Pharm (JU)
> PhD student
> School of Chemical and Biomedical Engineering
> Nanyang Technological University
> Sinpapore
>
>
>       _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>


-----------------------------------------------------
 Nguyen Ngoc Linh, PhD Student
 c/o:   SISSA & CNR-INFM Democritos,
        via Beirut 2-4, 34014 Trieste (Italy)
 email: nnlinh at sissa.it
 phone: +39 04 03787 319
 skype: ngoclinh84phys
-----------------------------------------------------
"The physics is theoretical but the fun is real"


----------------------------------------------------------------
  SISSA Webmail https://webmail.sissa.it/
  Powered by SquirrelMail http://www.squirrelmail.org/