[Pw_forum] Input_keyword_Explanation[Basic]

[Bahadır salmankurt]

Dear Abir Shadman

Please read input file description =>
http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html

​Best Regards​


2015-08-10 19:55 GMT+03:00 Abir Shadman <abirshadman at gmail.com>:

> Dear all,
>
> I am a new user. I have gathered enough information from this forum to
> write some codes. However i don't understand some keywords quite well.
> Since i am from electrical background, i need to calculate band structure
> properly because my goal is to find effective mass accurately which i will
> use for transport calculation. Here is a bfgs relaxation code for bilayer
> WS2 for my query purpose:
>
> &CONTROL
>       calculation = 'relax',
>      restart_mode = 'from_scratch',
>            outdir = 'G:\all_kk_QE\Quantum_Espresso\Quantum ESPRESSO 64-bit
> 5.1.2-mpich2\outdir',
>            prefix = 'WS2Bilayer',
> /
> &SYSTEM
>
>             ibrav = 0,
>
>                 a = 1.8,
>
>               nat = 6,
>
>              ntyp = 2,
>
>       occupations = 'smearing',
>
>          smearing = 'methfessel-paxton',
>
>           degauss = 0.001,
>           nspin=2,
>
>           ecutwfc = 20,
>
>           ecutrho = 160,
>
>              nbnd = 30,
>        starting_magnetization=0.6,
>
>
> /
>
> &ELECTRONS
>
>          conv_thr = 1.0d-5,
>
>       mixing_mode = 'plain',
>
>       mixing_beta = 0.7,
>
>   diagonalization = 'david',
>   diago_full_acc = .true.
>
> /
>
> &IONS
> ion_dynamics      = 'bfgs',
> pot_extrapolation = 'second_order',
> wfc_extrapolation = 'second_order',
> upscale           = 100,
> /
>
> CELL_PARAMETERS
> 1.5 0.8660254038 0.00000
> 1.5 -0.8660254038 0.00000
> 0.0000 0.00000 15.0
>
> ATOMIC_SPECIES
> W 183.84 W.pbe-hgh.UPF
> S 32.066 S.pbe-hgh.UPF
>
> ATOMIC_POSITIONS (angstrom)
> S       0.000000000  0.000000000   5.15
> S       0.000000000  0.000000000   2
> W       1.818653348  0.000000000   3.575
> S       0.000000000  0.000000000   12.95
> S       0.000000000  0.000000000   9.8
> W       1.818653348  0.000000000   11.375
>
> K_POINTS {automatic}
> 24 24 1   0 0 0
>
> It's a well known system. It is put here because i want to know the
> meaning of such inputs : occupations, smearing, degauss, mixing_mode,
> mixing_beta, diagonalization etc. in nutshell but yet
> comprehensive enough so that i can properly use the values of these inputs
> for a unknown system.
>
> ​Best Regards​
>
> Abir Shadman
> Dept. of EEE,BUET.
>
>
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>
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