[Wannier] PW+W90 spin polarized calculations
Gianluca Giovannetti
gianluca.giovannetti at gmail.com
Wed Feb 24 10:03:37 CET 2010
Dear All,
i`m performing PW+W90 spin polarized calculations.
I first do a scf run:
---------------------------------------------------------------------------------------
FeSe
&control
calculation = 'scf'
restart_mode = 'from_scratch'
prefix = 'fese'
tprnfor = .true.
pseudo_dir = './'
outdir = './'
iprint = 2
/
&system
ibrav = 8
celldm(1) = 10.0733642480265
celldm(2) = 1.00000000000000
celldm(3) = 1.0291721306383
nat = 8
ntyp = 5
ecutwfc = 25.0
ecutrho = 300.0
nbnd = 80
occupations = 'smearing'
smearing = 'methfessel-paxton'
degauss = 0.01
nspin = 2
starting_magnetization(1) = 1.0
starting_magnetization(2) = 1.0
starting_magnetization(3) = -1.0
starting_magnetization(4) = -1.0
starting_magnetization(5) = 0.0
lda_plus_u =.true.
Hubbard_U(1) = 1.d-8
Hubbard_U(2) = 1.d-8
Hubbard_U(3) = 1.d-8
Hubbard_U(4) = 1.d-8
Hubbard_alpha(1) = 1.d-8
Hubbard_alpha(2) = 1.d-8
Hubbard_alpha(3) = 1.d-8
Hubbard_alpha(4) = 1.d-8
/
&electrons
conv_thr = 1.0d-8
diagonalization = 'cg'
/
ATOMIC_SPECIES
Fe1 55.845 Fe.pbe-sp-van.UPF
Fe2 55.845 Fe.pbe-sp-van.UPF
Fe3 55.845 Fe.pbe-sp-van.UPF
Fe4 55.845 Fe.pbe-sp-van.UPF
Se 78.96 Se.pbe-van.UPF
ATOMIC_POSITIONS { angstrom }
Fe1 0.00000000 2.66529759 2.74305000
Fe2 0.00000000 0.00000000 2.74305000
Fe3 2.66529759 2.66529759 2.74305000
Fe4 2.66529759 0.00000000 2.74305000
Se 1.33264880 3.99794639 4.02515157
Se 3.99794639 3.99794639 1.46094843
Se 3.99794639 1.33264880 4.02515157
Se 1.33264880 1.33264880 1.46094843
K_POINTS {automatic}
12 12 8 0 0 0
---------------------------------------------------------------------------------------
then a nscf run:
---------------------------------------------------------------------------------------
FeSe
&control
calculation = 'nscf'
! restart_mode = 'from_scratch'
prefix = 'fese'
tprnfor = .true.
pseudo_dir = './'
outdir = './'
iprint = 2
wf_collect = .true.
/
&system
ibrav = 8
celldm(1) = 10.0733642480265
celldm(2) = 1.00000000000000
celldm(3) = 1.0291721306383
nat = 8
ntyp = 5
ecutwfc = 25.0
ecutrho = 300.0
nbnd = 80
occupations = 'smearing'
smearing = 'methfessel-paxton'
degauss = 0.01
nspin = 2
starting_magnetization(1) = 1.0
starting_magnetization(2) = 1.0
starting_magnetization(3) = -1.0
starting_magnetization(4) = -1.0
starting_magnetization(5) = 0.0
lda_plus_u =.true.
Hubbard_U(1) = 1.d-8
Hubbard_U(2) = 1.d-8
Hubbard_U(3) = 1.d-8
Hubbard_U(4) = 1.d-8
Hubbard_alpha(1) = 1.d-8
Hubbard_alpha(2) = 1.d-8
Hubbard_alpha(3) = 1.d-8
Hubbard_alpha(4) = 1.d-8
nosym=.true.
noinv=.true.
/
&electrons
conv_thr = 1.0d-8
diagonalization = 'cg'
/
ATOMIC_SPECIES
Fe1 55.845 Fe.pbe-sp-van.UPF
Fe2 55.845 Fe.pbe-sp-van.UPF
Fe3 55.845 Fe.pbe-sp-van.UPF
Fe4 55.845 Fe.pbe-sp-van.UPF
Se 78.96 Se.pbe-van.UPF
ATOMIC_POSITIONS { angstrom }
Fe1 0.00000000 2.66529759 2.74305000
Fe2 0.00000000 0.00000000 2.74305000
Fe3 2.66529759 2.66529759 2.74305000
Fe4 2.66529759 0.00000000 2.74305000
Se 1.33264880 3.99794639 4.02515157
Se 3.99794639 3.99794639 1.46094843
Se 3.99794639 1.33264880 4.02515157
Se 1.33264880 1.33264880 1.46094843
K_POINTS crystal
1152
[...here i removed the list....]
---------------------------------------------------------------------------------------
then i start with Wannier90.
Let look only at the spin channel "up".
I run at first:
/work/aha/giovanne/ESPRESSO/espresso-4.0.5/W90/wannier90.x -pp FeSe_up
the FeSe_up input file looks like:
---------------------------------------------------------------------------------------
num_wann = 20
num_iter = 5000
dis_num_iter = 500
iprint = 3
exclude_bands : 1-32,53-80
write_r2mn=.true.
hr_plot=.true.
kmesh_tol=0.00001
spin = up
begin atoms_cart
ang
Fe 0.00000000 2.66529759 2.74305000
Fe 0.00000000 0.00000000 2.74305000
Fe 2.66529759 2.66529759 2.74305000
Fe 2.66529759 0.00000000 2.74305000
Se 1.33264880 3.99794639 4.02515157
Se 3.99794639 3.99794639 1.46094843
Se 3.99794639 1.33264880 4.02515157
Se 1.33264880 1.33264880 1.46094843
end atoms_cart
begin kpoint_path
G 0.0000 0.0000 0.000 X 0.5000 0.0000 0.0000
X 0.5000 0.0000 0.000 M 0.5000 0.5000 0.000
M 0.5000 0.5000 0.000 Y 0.0000 0.5000 0.0000
Y 0.0000 0.5000 0.000 G 0.0000 0.0000 0.0000
G 0.0000 0.0000 0.000 Z 0.0000 0.0000 0.5000
end kpoint_path
bands_plot =T
!fermi_surface_plot = .true.
!To plot the WF
!wannier_plot = T
!wannier_plot_supercell = 2
!wannier_plot_list = 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20
!restart = plot
guiding_centres = T
begin projections
Fe:dxy;dxz;dyz;dx2-y2;dz2
end projections
begin unit_cell_cart
bohr
10.0733642480265 0.0000 0.0000
0.0000 10.0733642480265 0.0000
0.0000 0.0000 10.3672257458371
end unit_cell_cart
mp_grid : 12 12 8
begin kpoints
[....]
end kpoints
---------------------------------------------------------------------------------------
then:
mpirun -np 8 /work/aha/giovanne/ESPRESSO/espresso-4.0.5/bin/pw2wannier90.x <
FeSe_up.pw2wan
with FeSe_up.pw2wan:
---------------------------------------------------------------------------------------
&inputpp
outdir = './'
prefix = 'fese'
seedname = 'FeSe_up'
spin_component = 'up'
write_mmn = .true.
write_amn = .true.
write_unk = .true.
/
---------------------------------------------------------------------------------------
once i re-run W90 as:
/work/aha/giovanne/ESPRESSO/espresso-4.0.5/W90/wannier90.x FeSe_up
i get the following error:
---------------------------------------------------------------------------------------
Found a mismatch in FeSe_up.eig
Wanted band : 1 found band : 21
Wanted kpoint: 2 found kpoint: 1
A common cause of this error is using the wrong
number of bands. Check your input files.
If your pseudopotentials have shallow core states remember
to account for these electrons.
Exiting.......
param_read: mismatch in FeSe_up.eig
---------------------------------------------------------------------------------------
i think i should have 20 eigenvalues in FeSe_up.eig but they are 40.
Could you please help me to understand it?
thank you.
Gianluca
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