i want to perform the spin-orbit included calculation as listed in the tutorial but with pwscf interfaces. At the initial process, it appear that yambo read the file generated by pwscf correctly as the output print that "spin-orbit interaction :yes". however, after the optical properties calculations, there seems no difference with the without spin-orbit case. I'm wondering if i miss something?
the following is my pwscf input file for scf and nscf:
Code: Select all
Fe
Iron
&control
calculation='scf'
restart_mode='from_scratch',
pseudo_dir = '/home/sheleon/Cal/QE/espresso-5.0.2/pslibrary.1.0.0/rel-pz/PSEUDOPOTENTIALS/',
outdir='./Fe_withSO/',
prefix='Fe_withSO',
/
&system
ibrav = 0, celldm(1) = 5.42, nat= 1, ntyp= 1,
ecutwfc = 100.0, nbnd = 20,
occupations='smearing', smearing='gauss', degauss=0.01
noncolin = .true.,
lspinorb = .true.,
angle1(1) = 90,
angle2(1) = 0,
starting_magnetization(1) = 0.5
/
&electrons
electron_maxstep = 10000
mixing_beta = 0.4
/
ATOMIC_SPECIES
Fe 55.847 Fe.rel-pz-n-nc.UPF
ATOMIC_POSITIONS crystal
Fe 0.0 0.0 0.0
K_POINTS automatic
8 8 8 1 1 1
CELL_PARAMETERS
-0.5 0.5 0.5
0.5 -0.5 0.5
0.5 0.5 -0.5
Code: Select all
Fe
Iron
&control
calculation='nscf'
wf_collect=.true.,
pseudo_dir = '/home/sheleon/Cal/QE/espresso-5.0.2/pslibrary.1.0.0/rel-pz/PSEUDOPOTENTIALS/',
outdir='./Fe_withSO/',
prefix='Fe_withSO',
/
&system
ibrav = 0, celldm(1) = 5.42, nat= 1, ntyp= 1, nosym=.false.
ecutwfc = 100.0, nbnd = 20,
occupations='smearing', smearing='gauss', degauss=0.01
noncolin = .true.,
lspinorb = .true.,
angle1(1) = 90,
angle2(1) = 0,
starting_magnetization(1) = 0.5
/
&electrons
diago_thr_init = 1.0e-6,
diago_full_acc = .true.
/
ATOMIC_SPECIES
Fe 55.847 Fe.rel-pz-n-nc.UPF
ATOMIC_POSITIONS crystal
Fe 0.0 0.0 0.0
K_POINTS automatic
8 8 8 1 1 1
CELL_PARAMETERS
-0.5 0.5 0.5
0.5 -0.5 0.5
0.5 0.5 -0.5
any advice will be appreciate.
Sheleon