[QE-users] error: could not find projections block in wannier90.nnkp

Fri May 3 04:57:14 CEST 2024

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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