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
***********************************************************
Ramzi Alaya
E-mail : ramzialaya at hotmail.fr
Facult? des Sciences de Gab?s, Cit? Erriadh 6072 Gab?s- Tunisie
Unit? de Recherche sur les H?t?ro-Epitaxies et Applications
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