[Wannier] Wannier90 and quantum espresso and spin orbit coupling
Marten Richter
marten.richter at tu-berlin.de
Tue Aug 20 11:47:21 CEST 2019
Dear Wannier90 experts,
I am relatively new to Wannier90 and also Quantum Espresso, but I need
for development some example file for monolayer MoS2 including Spin
Orbit coupling.
I will use the files generated by Wannier90 to interpolate the
bandstructure and TB coefficients to a 1024x1024 grid using a custom
code (needs to be 2^n points).
I used files from www.materialscloud.org as basis for the calculation I
only replaced the pseudo potentials with relativistic potentials and I
increased the cutoff energy, since I get otherwise non positive S in
quantum espresso.
My problem is, that one Spin component behaves fine and the other one
shows strong oscillations around the gamma point. (visible the
bandstructure plotted by my code, but also in the wannier post
processing plot, both attached). It gets better for more iterations, but
what is the reason for the poor convergence.
I hope, this is the right list, since it might be also a problem with
quantum espresso, but I did not want to cross post.
Thank you very much in advance!
Best regards,
Marten Richter
------------------------------------------------------------
Dr. Marten Richter
Institut für Theoretische Physik
Technische Universität Berlin
Hardenbergstr. 36 Sekr. EW 7-1
D-10623 Berlin
Germany
------------------------------------------------------------
email: marten.richter at tu-berlin.de
Tel: +49-30-314-24858 (office)
Fax: +49-30-314-21130
http://www.itp.TU-Berlin.DE/knorr/
------------------------------------------------------------
File for scf calculation
&CONTROL
calculation = 'scf'
outdir = './'
prefix = 'mos2'
pseudo_dir = './'
restart_mode = 'from_scratch'
verbosity = 'high'
/
&SYSTEM
degauss = 2.0000000000d-02
ecutrho = 3.0000000000d+02
ecutwfc = 4.375000000000d+01
! ecutrho = 2.4000000000d+02
! ecutwfc = 3.5000000000d+01
!! ecutrho = 4.8000000000d+02
!! ecutwfc = 7.0000000000d+01
assume_isolated = '2D'
ibrav = 0
nat = 3
ntyp = 2
occupations = 'smearing'
smearing = 'cold'
noncolin = .true.
lspinorb = .true.
/
&ELECTRONS
conv_thr = 3.0000000000d-09
diago_full_acc = .true.
diagonalization = 'cg'
electron_maxstep = 100
/
ATOMIC_SPECIES
Mo 95.94 Mo.rel-pbe-spn-kjpaw_psl.1.0.0.UPF
S 32.066 S.rel-pbe-nl-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS angstrom
Mo 0.0000000000 1.8406963043 11.5773510440
S 1.5940897602 0.9203481522 10.0188259936
S 1.5940897602 0.9203481522 13.1358760945
K_POINTS crystal
625
0.00000000 0.00000000 0.00000000 1.600000e-03
should represent a 25x25 grid, cut out here
CELL_PARAMETERS angstrom
3.1881795204 0.0000000000 0.0000000000
-1.5940897602 2.7610444565 0.0000000000
0.0000000000 0.0000000000 23.1547020881
File for nscf calculation
&CONTROL
calculation = 'bands'
outdir = './'
prefix = 'mos2'
pseudo_dir = './'
restart_mode = 'restart'
verbosity = 'high'
/
&SYSTEM
degauss = 2.0000000000d-02
ecutrho = 3.0000000000d+02
ecutwfc = 4.375000000000d+01
! ecutrho = 2.4000000000d+02
! ecutwfc = 3.5000000000d+01
!! ecutrho = 4.8000000000d+02
!! ecutwfc = 7.0000000000d+01
ibrav = 0
assume_isolated = '2D'
nat = 3
ntyp = 2
occupations = 'smearing'
smearing = 'cold'
noncolin = .true.
lspinorb = .true.
/
&ELECTRONS
conv_thr = 3.0000000000d-09
diago_full_acc = .true.
diagonalization = 'cg'
electron_maxstep = 100
/
ATOMIC_SPECIES
Mo 95.94 Mo.rel-pbe-spn-kjpaw_psl.1.0.0.UPF
S 32.066 S.rel-pbe-nl-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS angstrom
Mo 0.0000000000 1.8406963043 11.5773510440
S 1.5940897602 0.9203481522 10.0188259936
S 1.5940897602 0.9203481522 13.1358760945
K_POINTS crystal
625
0.00000000 0.00000000 0.00000000 1.600000e-03
Rest cut out here
CELL_PARAMETERS angstrom
3.1881795204 0.0000000000 0.0000000000
-1.5940897602 2.7610444565 0.0000000000
0.0000000000 0.0000000000
23.1547020881
File for wannier90 input
&inputpp
outdir = './'
prefix = 'mos2'
seedname = 'mos2'
spin_component = 'none'
write_mmn = .true.
write_amn = .true.
write_unk = .false.
write_dmn = .false.
write_spn = .true.
read_sym = .false.
wan_mode = 'standalone'
/
File for wannier90 input
bands_plot = true
#restart = plot
write_hr = true
write_rmn = true
write_bvec = true
write_u_matrices = true
spinors = true
spin_decomp = true
kpath = true
kpath_task = bands
kpath_bands_colour = spin
num_wann = 22
num_iter = 3600
num_bands = 22
exclude_bands = 1-12
wannier_plot=.false.
wannier_plot_supercell = 3
precond = true
trial_step = 1.0
begin atoms_frac
Mo 0.0000000000 1.8406963043 11.5773510440
S 1.5940897602 0.9203481522 10.0188259936
S 1.5940897602 0.9203481522 13.1358760945
end atoms_frac
begin projections
Mo:dxy;dyz;dxz;dx2-y2;dz2
S:px;py;pz
end projections
begin kpoint_path
G 0.000000 0.000000 0.000000 M 0.50000 0.0000 0.0000000
M 0.500000 0.000000 0.000000 K 0.666666 -0.333333 0.0000000
K 0.666666 -0.333333 0.000000 KP 0.333333 -0.666666 0.000000
KP 0.333333 -0.666666 0.000000 G 0.00000 0.0000 0.0000000
end kpoint_path
begin unit_cell_cart
3.1881795204 0.0000000000 0.0000000000
-1.5940897602 2.7610444565 0.0000000000
0.0000000000 0.0000000000 23.1547020881
end unit_cell_cart
mp_grid : 25 25 1
begin kpoints
0.00000000 0.00000000 0.00000000
0.00000000 0.04000000 0.00000000
snip should be the same 25x25 grid
end kpoints
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