[Pw_forum] Band Structures Calculations

Ngoc Linh Nguyen nnlinh at sissa.it
Mon Apr 5 10:08:36 CEST 2010


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,
>  
> 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.
>  
>  
> &CONTROL
>                  calculation = 'bands',
>                 restart_mode = 'from_scratch',
>                       prefix = 'h-genw'
>                       outdir =
> '/Scratch/ihpcalam/h-genw/',
>                   pseudo_dir =
> '/Scratch/ihpcalam/pseudo/'
>  /
>  &SYSTEM
>                        ibrav = 0,
>                            A = 31.00 ,
>                            B = 31.00 ,
>                            C = 11.55 ,
>                        cosAB = 0 ,
>                        cosAC = 0 ,
>                        cosBC = 0 ,
>                          nat = 112,
>                         ntyp = 2,
>                      ecutwfc = 30.00,
>                  occupations = 'smearing' ,
>  /
>  &ELECTRONS
>                     conv_thr = 1.0d-6
>                  mixing_mode = 'plain'
>                  mixing_beta = 0.7
>              diagonalization = 'david'
>  /
> &IONS
>   ion_dynamics = 'damp',
>   pot_extrapolation = "second_order",
>   wfc_extrapolation = "second_order",
> /
> &CELL
> cell_dynamics = 'damp-pr' ,
> press_conv_thr = 0.1 ,
> /
> CELL_PARAMETERS cubic
>    0.999364983   0.000000228   0.000000624
>    0.000000228   0.999363704  -0.000000544
>    0.000000232  -0.000000202   0.371528245
> ATOMIC_SPECIES
>    Ge   72.61000  Ge.pbe-paw_kj.UPF
>     H    1.00794  H.pbe-paw_kj.UPF
> ATOMIC_POSITIONS angstrom
> Ge      12.801794970  12.801763793   1.439416230
> Ge      12.877095227  10.747187971   2.816319487
> Ge             ……………………………
> ……………………………………………………………………
> ……………………………………………………………………
>  
> K_POINTS
> 28
>    0.0 0.0 0.0 1.0
>    0.0 0.0 0.1 1.0
>    0.0 0.0 0.2 1.0
>    0.0 0.0 0.3 1.0
>    0.0 0.0 0.4 1.0
>    0.0 0.0 0.5 1.0
>    0.0 0.0 0.6 1.0
>    0.0 0.0 0.7 1.0
>    0.0 0.0 0.8 1.0
>    0.0 0.0 0.9 1.0
>    0.0 0.0 1.0 1.0
>    0.0 0.0 0.0 1.0
>    0.0 0.1 0.1 1.0
>    0.0 0.2 0.2 1.0
>    0.0 0.3 0.3 1.0
>    0.0 0.4 0.4 1.0
>    0.0 0.5 0.5 1.0
>    0.0 0.6 0.6 1.0
>    0.0 0.7 0.7 1.0
>    0.0 0.8 0.8 1.0
>    0.0 0.9 0.9 1.0
>    0.0 1.0 1.0 1.0
>    0.0 0.0 0.0 1.0
>    0.1 0.1 0.1 1.0
>    0.2 0.2 0.2 1.0
>    0.3 0.3 0.3 1.0
>    0.4 0.4 0.4 1.0
>    0.5 0.5 0.5 1.0
>  
>  
> Warm regardsSk Mahasin Alam
>
> M. Pharm (JU)
> PhD student
> School of Chemical and Biomedical Engineering
> Nanyang Technological University
> Sinpapore
>
>
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>


-----------------------------------------------------
 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"


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