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[ramzi alaya]

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 automatic8 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 210.0000  0.5000  1.00000.1000  0.5000  0.90000.2000  0.5000  0.80000.3000  0.5000  0.70000.4000  0.5000  0.60000.5000  0.5000  0.50000.4000  0.4000  0.40000.3000  0.3000  0.30000.2000  0.2000  0.20000.1000  0.1000  0.10000.0000  0.0000  0.00000.0000  0.0000  0.10000.0000  0.0000  0.20000.0000  0.0000  0.30000.0000  0.0000  0.40000.0000  0.0000  0.50000.0000  0.0000  0.60000.0000  0.0000  0.70000.0000  0.0000  0.80000.0000  0.0000  0.90000.0000  0.0000  1.0000 
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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 		 	   		  
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