[Pw_forum] (no subject)

[Abdeslam HOUARI]

Please, have a look to the documentation: QE/Doc/INPUT_PW.txt, you will
certainly find it. (lspinorb = .true)
Good luck

2012/3/17 ramzi alaya <ramzialaya at hotmail.fr>

>  Dear all,******
>
> How can the spin–orbit coupling take into account in calculations? do
> exist  any parameter in input file.****
>
> This is the input file for the "scf" calculation****
>
> &control****
>
> ** **
>
> ** **
>
>     calculation = 'scf'****
>
>     restart_mode = 'from_scratch'****
>
>     tstress = .true.,    ****
>
>     tprnfor = .true.,****
>
>     prefix='810-28',****
>
>     pseudo_dir='./',****
>
>     outdir='./',****
>
> /****
>
> &system****
>
> ** **
>
> ** **
>
>     ibrav=  2, celldm(1) =11.850000****
>
>     nat=  2, ntyp= 2,****
>
>     ecutwfc =100.0, ecutrho=400.0,****
>
> ** **
>
> /****
>
> &electrons****
>
> ** **
>
> ** **
>
>     diagonalization='david'****
>
>     mixing_beta = 0.7****
>
>     conv_thr =  1.0d-7****
>
> /****
>
> ATOMIC_SPECIES****
>
> ** **
>
>   al  26.9815     al_pz.upf****
>
>   bi  208.980     bi_pz.upf****
>
> ** **
>
> ** **
>
> ATOMIC_POSITIONS ****
>
> ** **
>
>   al    0.00000   0.00000   0.00000****
>
>   bi    0.25000   0.25000   0.25000****
>
> ** **
>
> K_POINTS automatic****
>
> 8 8 8 0 0 0****
>
> ** **
>
> This is the input file for the "nscf" calculation****
>
> &control****
>
> ** **
>
> ** **
>
>     calculation = 'nscf'****
>
>     restart_mode = 'from_scratch'****
>
>     tstress = .true.,    ****
>
>     tprnfor = .true.,****
>
>     prefix='810-28',****
>
>     pseudo_dir='./',****
>
>     outdir='./',****
>
> /****
>
> &system****
>
> ** **
>
> ** **
>
>     ibrav=  2, celldm(1) =11.850000****
>
>     nat=  2, ntyp= 2, nbnd = 8, ****
>
>     ecutwfc =100.0, ecutrho=400.0,****
>
> ** **
>
> /****
>
> &electrons****
>
> ** **
>
> ** **
>
>     diagonalization='david'****
>
>     mixing_beta = 0.7****
>
>     conv_thr =  1.0d-7****
>
> /****
>
> ATOMIC_SPECIES****
>
> ** **
>
>   al  26.9815     al_pz.upf****
>
>   bi  208.980     bi_pz.upf
>
> ** **
>
> ** **
>
> ATOMIC_POSITIONS
>
> ** **
>
>   al    0.00000   0.00000   0.00000
>
>   bi    0.25000   0.25000   0.25000
>
> ** **
>
> K_POINTS
>
> 21
>
> 0.0000  0.5000  1.0000
>
> 0.1000  0.5000  0.9000
>
> 0.2000  0.5000  0.8000
>
> 0.3000  0.5000  0.7000
>
> 0.4000  0.5000  0.6000
>
> 0.5000  0.5000  0.5000
>
> 0.4000  0.4000  0.4000
>
> 0.3000  0.3000  0.3000
>
> 0.2000  0.2000  0.2000
>
> 0.1000  0.1000  0.1000
>
> 0.0000  0.0000  0.0000
>
> 0.0000  0.0000  0.1000
>
> 0.0000  0.0000  0.2000
>
> 0.0000  0.0000  0.3000
>
> 0.0000  0.0000  0.4000
>
> 0.0000  0.0000  0.5000
>
> 0.0000  0.0000  0.6000
>
> 0.0000  0.0000  0.7000
>
> 0.0000  0.0000  0.8000
>
> 0.0000  0.0000  0.9000
>
> 0.0000  0.0000  1.0000
>
> ** **
>
> ***********************************************************
> Ramzi Alaya****
>
> E-mail : ramzialaya at hotmail.fr
> Faculté des Sciences de Gabès, Cité Erriadh 6072 Gabès- Tunisie
> Unité de Recherche sur les Hétéro-Epitaxies et Applications****
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>


-- 
==============================================
Abdesalem HOUARI
-------------------------------------------------------------------------------------------
Department of physics, Theoretical Physics Laboratory
University of Bejaia-06000. Algeria.
E-mail: abdeslam.houari at univ-bejaia.dz<http://fr.mc274.mail.yahoo.com/mc/compose?to=abdeslam.houari@univ-bejaia.dz>&
habdeslam at gmail.com<http://fr.mc274.mail.yahoo.com/mc/compose?to=habdslam@yahoo.fr>
https://sites.google.com/site/houariabdeslam/homepage
===============================================
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