Dear all
Hello ~
I ask for help here because I haven't gotten help from wannier90 community....
I'm currently beginner using Wannier90. My target molecule is "EuTiO3". The
electron configuration of this molecule is as follows:
Eu: 1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p6 4d10 5s2 5p6 4f7
Ti: 1s2 2s2 2p6 3s2 3p6 4s2 3d2
O: 1s2 2s2 2p4
I have tried to use this program to draw the Projected orbital depending on
spin_polarization.
Especially, I want to see Eu's f-orbital, Ti's d-orbital and O's p-orbital
located on valence band.
In spin polarized calculation, I know that the up spin and down spin must be
calculated seperately.
First, I executed "scf" calculation without specifying the "nband". As a
result, I could get 168 wavefunction files( 84 up-spin wavefunction + 84
down-spin wavefunction)
Second, I executed "nscf" using 168 wavefuntion files. At this time, I
designated 486 kpoints(9x9x6) individually with "crystal" form. So, I got 972
wavefunction files (486 up-spin wavefunction + 486 down-spin wavefunction).
Third, I executed "wan_pp" to obtain "nnkp" file for 972 wavefunction files
using the above "wavefunction". As a result, I got "wannier90.nnkp" file.
Fourth, I executed "pw2wan" based on "wavefucntion" & “wannier90.nnkp". But I
ran into the following messege:
-----------------------------------------------------------------------------
Error in routine pw2wannier90 (1):
Could not find projections block in wannier90.nnkp
------------------------------------------------------------------------------------------
I can't solve this problem. I need your help.
I share input file(1.scf, 2.nscf, 3.wannier90.win, 4.wannier90.nnkp,
5.pw2wan.in).
! 1. scf
&control
calculation = 'scf'
restart_mode='from_scratch'
prefix='ETO'
pseudo_dir ='/home/dydtlr5506/pseudo'
outdir='./wavefunc'
tstress = .true.
forc_conv_thr = 1.0d-7
dt = 20
nstep =9910
/
&system
ibrav= 0
nat=20 ntyp= 4
ecutwfc = 160.0 ecutrho = 1280.0
occupations = 'smearing'
smearing = 'gaussian'
degauss = 0.0010
nspin = 2
starting_magnetization(1)=7.0
starting_magnetization(2)=-7.0
/
&electrons
mixing_mode = 'plain'
electron_maxstep = 100
conv_thr = 1.0d-13
/
&ions
ion_dynamics = 'bfgs'
/
&cell
cell_dofree='xyz'
cell_dynamics = 'bfgs'
/
ATOMIC_SPECIES
Eu1 151.964 Eu_ONCV_PBE_sr.upf
Eu2 151.964 Eu_ONCV_PBE_sr.upf
Ti 47.86 Ti_ONCV_PBE_sr.upf
O 15.999 O_ONCV_PBE_sr.upf
K_POINTS {automatic}
9 9 6 0 0 0
CELL_PARAMETERS (angstrom)
5.550286284 0.000000000 0.000000000
0.000000000 5.550286284 0.000000000
0.000000000 0.000000000 7.910345195
ATOMIC_POSITIONS (crystal)
Eu1 0.0000000000 0.5000000000 0.2500000000 1 1 0
Eu2 0.5000000000 0.0000000000 0.2500000000 1 1 0
Eu1 0.5000000000 0.0000000000 0.7500000000 1 1 0
Eu2 0.0000000000 0.5000000000 0.7500000000 1 1 0
Ti 0.5000000000 0.5000000000 0.5000000000 1 1 0
Ti 0.0000000000 0.0000000000 0.5000000000 1 1 0
Ti 0.0000000000 0.0000000000 0.0000000000 1 1 0
Ti 0.5000000000 0.5000000000 0.0000000000 1 1 0
O 0.5000000000 0.5000000000 0.2500000000 1 1 0
O 0.0000000000 0.0000000000 0.2500000000 1 1 0
O 0.7210738902 0.2210738902 0.0000000000 1 1 0
O 0.7789258157 0.2789258159 0.5000000000 1 1 0
O 0.2789258159 0.2210741843 0.5000000000 1 1 0
O 0.2210738902 0.2789261098 0.0000000000 1 1 0
O 0.0000000000 0.0000000000 0.7500000000 1 1 0
O 0.5000000000 0.5000000000 0.7500000000 1 1 0
O 0.2210741843 0.7210741841 0.5000000000 1 1 0
O 0.2789261098 0.7789261098 0.0000000000 1 1 0
O 0.7789261098 0.7210738902 0.0000000000 1 1 0
O 0.7210741841 0.7789258157 0.5000000000 1 1 0
HUBBARD (ortho-atomic)
U Eu1-4f 2.6
U Eu2-4f 2.6
! 2. nscf
&control
calculation = 'nscf'
restart_mode='restart',
prefix='ETO',
pseudo_dir ='/home/dydtlr5506/pseudo',
outdir='./wavefunc'
tstress = .true.
forc_conv_thr = 1.0d-7
dt = 20
! disk_io = 'none'
nstep =9910
/
&system
ibrav= 0,
nat=20, ntyp= 4,
ecutwfc = 160.0, ecutrho = 1280.0,
nspin = 2
starting_magnetization(1)=7.0
starting_magnetization(2)=-7.0
nosym = .true.
/
&electrons
mixing_mode = 'plain'
electron_maxstep = 100
conv_thr = 1.0d-13
diagonalization = 'david'
/
&ions
ion_dynamics = 'bfgs'
/
&cell
cell_dofree='xyz'
cell_dynamics = 'bfgs'
/
ATOMIC_SPECIES
Eu1 151.964 Eu_ONCV_PBE_sr.upf
Eu2 151.964 Eu_ONCV_PBE_sr.upf
Ti 47.86 Ti_ONCV_PBE_sr.upf
O 15.999 O_ONCV_PBE_sr.upf
CELL_PARAMETERS (angstrom)
! equivalent to " 1.scf "
ATOMIC_POSITIONS (crystal)
! equivalent to " 1.scf "
HUBBARD (ortho-atomic)
U Eu1-4f 2.6
U Eu2-4f 2.6
K_POINTS {crystal}
486
0.00000000 0.00000000 0.00000000 0.00205761
0.00000000 0.00000000 0.16666667 0.00205761
0.00000000 0.00000000 0.33333333 0.00205761
0.00000000 0.00000000 0.50000000 0.00205761
---------------------------------------------------------------------------------------------
0.88888889 0.88888889 0.66666667 0.00205761
0.88888889 0.88888889 0.83333333 0.00205761
! 3. wannier90.win
num_wann = 50
num_bands = 84
spinors = .true
Begin Projoections
Eu1: f(u)
Eu2: f(u)
Ti: d(u)
O: p(u)
End Projections
dis_win_min = 2.0
dis_win_max = 16.0
dis_froz_min = 2.0
dis_froz_max = 11.0
dis_num_iter = 40000
dis_mix_ratio = 0.7d0
# restart = wannierise
#search_shells = 300
num_iter = 5000
num_print_cycles =100
write_hr =true
# write_tb =true
# write_rmn=true
# restart = plot
# bands_plot = true
kpath = .true.
kpath_task = bands
kpath_num_points=50
begin kpoint_path
R 0.00000000 0.00000000 0.500000 L 0.00000000 0.00000000 0.250000
L 0.00000000 0.00000000 0.250000 G 0.00000000 0.00000000 0.000000
G 0.00000000 0.00000000 0.000000 D 0.00000000 0.25000000 0.000000
D 0.00000000 0.25000000 0.000000 X 0.00000000 0.50000000 0.000000
X 0.00000000 0.50000000 0.000000 Z 0.00000000 0.00000000 0.500000
Z 0.00000000 0.00000000 0.500000 M 0.50000000 0.50000000 0.000000
M 0.50000000 0.50000000 0.000000 S 0.25000000 0.25000000 0.000000
S 0.25000000 0.25000000 0.000000 G 0.00000000 0.00000000 0.000000
end kpoint_path
Begin Projections
Eu : s;f !(1+5)*2=12; 8*2= 16 N_orbital*N_atom*Spin
Ti : s;d !(3)*4=12 ; 10*4 = 40 = > 56
O : p
End Projections
spinors = .true.
begin unit_cell_cart
Bohr
10.48852024 0.000000000 0.000000000
0.000000000 10.48852024 0.000000000
0.000000000 0.000000000 14.9483849
end unit_cell_cart
begin atoms_frac
! same with the above file
end atoms_frac
mp_grid = 9 9 6
begin kpoints
! same with above file
end kpoints
! 4.
File written on 3May2024 at 10:28:57
calc_only_A : F
begin real_lattice
5.5502859 0.0000000 0.0000000
0.0000000 5.5502859 0.0000000
0.0000000 0.0000000 7.9103446
end real_lattice
begin recip_lattice
1.1320472 0.0000000 0.0000000
0.0000000 1.1320472 0.0000000
0.0000000 0.0000000 0.7942998
end recip_lattice
begin kpoints
486
.............
end kpoints
! 5. pw2wan.in
&inputpp
outdir = './wavefunc'
prefix = 'ETO'
seedname = 'wannier90'
write_mmn = .true.
write_amn = .true.
write_unk = .false.
write_dmn = .false.
write_spn = true.
spin_component = 'up'
spn_formatted = true.
wan_mode = 'standalone'
/
Thank you
Sincerely
Yongsik Lym
Gwangju Institute Science & Technology in South of Korea.
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