[Pw_forum] Band structure calculation from geometry optimization output files.

[Madhura Marathe]

 Dear Mohnish,

 Look at the examples 1 and 5 from espresso*/examples/ directory for
details of band structure calculations.

 Regards,
 Madhura.


> Dear PWSCF users,
>
>    I have done geometry optimization for thin films of different systems.
> Now I want to calculate the band structure of the compound. Can anybody
> please give me a direction for the same. I am pasting a sample input file
> for the geometry optimization for silver.
>
> Sincere Thanks in advance,
> MOHNISH PANDEY
>
> &control
>     calculation = 'relax'
>     prefix='silver'
>     restart_mode='restart'
>     nstep=200,
>     outdir='/home/rajpala/Desktop/silver3hcp_7'
>     pseudo_dir="/home/rajpala/Desktop/silver3hcp_7"
>  /
>  &system
>     ibrav= 4, celldm(1) =9,celldm(3)=5.25099769,nat= 9, ntyp= 1,
>     ecutwfc =
> 30,ecutrho=240,occupations='smearing',degauss=0.015,smearing='gaussian'
>  /
>  &electrons
>    diagonalization='david'
>    mixing_mode = 'local-TF'
>    mixing_beta = 0.7
>    electron_maxstep=200
>    conv_thr = 1.0d-6
>  /
> &IONS
>   ion_dynamics='bfgs'
>   trust_radius_min=1.D-4
> /
> &CELL
>   cell_dynamics='bfgs'
>  /
> ATOMIC_SPECIES
>   Ag 107.8682 Ag.pbe-d-rrkjus.UPF
> ATOMIC_POSITIONS (crystal)
>  Ag 0.0 0.0 0.0
>  Ag 0.33333333 0.66666666 0.0
>  Ag 0.66666666 0.33333333 0.0
>  Ag 0.33333333 1.0 0.088
>  Ag 0.66666666 0.66666666 0.088
>  Ag 0.0 0.33333333 0.088
>  Ag 0.0 0.0 0.176
>  Ag 0.33333333 0.66666666 0.176
>  Ag 0.66666666 0.33333333 0.176
> K_POINTS (automatic)
>  7 7 1 1 1 1
>
>
> --
> Mohnish Pandey
> Y6927262,4th Year dual degree student,
> Department of Chemical Engineering,
> IIT KANPUR
> 09235721300
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-- 
Madhura Marathe,
PhD student, TSU,
JNCASR, Bangalore.
India.
Phone No: +91-80-22082835