[Wannier] Error in w90_wannier90_readwrite_read: mismatch
Karkee, Rijan
rkarkee at lanl.gov
Mon Feb 5 23:40:05 CET 2024
Hello community,
While running Wannier90, I ran into following error:
Wannier90: Execution started on 5Feb2024 at 12:00:48
Found a mismatch in hftef.eig
Wanted band : 21 found band : 1
Wanted kpoint: 1 found kpoint: 2
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.......
w90_wannier90_readwrite_read: mismatch in hftef.eig
(rank: 0)
%%%%%%%%%%%%%%%%%%%%%%%%%%%%
My input file looks like following:
In my nscf calculation, I have specified 290 bands.
In the .win file, I have excluded such that I want to calculate 10 valance bands and 10 conduction bands.
I also checked the pseudo potential file for each atom and total electron in the system is 184. How can I fix this error?
%%%%%%%%%%%%%%%%%%%%%%%%%%%%
hfte5.win input looks following:
use_ws_distance = .true.
dis_num_iter = 0
auto_projections = .true.
num_bands = 290
num_wann = 20
exclude_bands=1-174, 195-290
num_iter = 200
Begin Kpoint_Path
X 0.25122543 -0.25122543 0 G 0 0 0
G 0 0 0 Y 0.24908686 0.24908686 0
Y 0.24908686 0.24908686 0 S 0.5003123 -0.00213862 0
S 0.5003123 -0.00213862 0 R 0.5003123 -0.00213862 0.49836313
R 0.5003123 -0.00213862 0.49836313 Z 0 0 0.49836313
Z 0 0 0.49836313 G 0 0 0
End Kpoint_Path
bands_plot = .true.
spinors=true
! SYSTEM
begin unit_cell_cart
ang
1.98619742 7.132231003 0.
-1.986197815 7.132230891 0.
0. 0. 13.586526936
end unit_cell_cart
begin atoms_frac
Hf 0.3184997032 0.3184997302 0.7499999470
Hf 0.6815000238 0.6815000678 0.2499999640
Te 0.6625100716 0.6625100596 0.7499999470
Te 0.3374897664 0.3374897594 0.2499999640
Te 0.9351348779 0.9351349339 0.8531524632
Te 0.0648648561 0.0648648571 0.3531525342
Te 0.9351348779 0.9351349339 0.6468473588
Te 0.0648648561 0.0648648571 0.1468474118
Te 0.7919052147 0.7919052377 0.4336792513
Te 0.2080945513 0.2080945543 0.9336791443
Te 0.7919052147 0.7919052377 0.0663207087
Te 0.2080945513 0.2080945543 0.5663206417
end atoms_frac
! KPOINTS
mp_grid : 8 8 4
begin kpoints
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.25000000
0.00000000 0.00000000 0.50000000
0.00000000 0.00000000 0.75000000
0.00000000 0.12500000 0.00000000
0.00000000 0.12500000 0.25000000
0.00000000 0.12500000 0.50000000
0.00000000 0.12500000 0.75000000
0.00000000 0.25000000 0.00000000
0.00000000 0.25000000 0.25000000
0.00000000 0.25000000 0.50000000
0.00000000 0.25000000 0.75000000
0.00000000 0.37500000 0.00000000
0.00000000 0.37500000 0.25000000
............. and so on
And input for pw2wannier90.x
&inputpp
outdir = './'
prefix = 'scf'
seedname = 'hftef'
write_amn = .true.
write_mmn = .true.
scdm_proj=.true.
scdm_entanglement= 'erfc'
scdm_mu=9.61
scdm_sigma=1.53
/
Also nscf.in looks like
&CONTROL
calculation = 'nscf'
pseudo_dir = '/lustre/scratch4/turquoise/rkarkee/pbe_pseudo'
outdir = './'
prefix = 'scf'
tprnfor = .true.
tstress = .true.
wf_collect=.true.
/
&SYSTEM
ecutwfc = 70,
ibrav = 0,
nat = 12,
ntyp = 2,
lspinorb=.true.
noncolin = .true.
vdw_corr='Grimme-D2'
nbnd=290
/
&ELECTRONS
conv_thr = 1.00000e-10
electron_maxstep = 200
mixing_beta = 0.2
diagonalization = "david"
/
&IONS
/
&CELL
press_conv_thr=0.001
/
K_POINTS {crystal}
256
0.00000000 0.00000000 0.00000000 3.906250e-03
0.00000000 0.00000000 0.25000000 3.906250e-03
0.00000000 0.00000000 0.50000000 3.906250e-03
0.00000000 0.00000000 0.75000000 3.906250e-03
0.00000000 0.12500000 0.00000000 3.906250e-03
0.00000000 0.12500000 0.25000000 3.906250e-03
0.00000000 0.12500000 0.50000000 3.906250e-03
0.00000000 0.12500000 0.75000000 3.906250e-03
0.00000000 0.25000000 0.00000000 3.906250e-03
0.00000000 0.25000000 0.25000000 3.906250e-03
0.00000000 0.25000000 0.50000000 3.906250e-03
0.00000000 0.25000000 0.75000000 3.906250e-03
0.00000000 0.37500000 0.00000000 3.906250e-03
............ and so on
The .eig file is as
1 1 8.848617818753
2 1 8.848617818753
3 1 8.935604337642
4 1 8.935604337642
5 1 9.310645244435
6 1 9.310645244435
7 1 9.461014050229
8 1 9.461014050229
9 1 9.639637679957
10 1 9.639637679957
11 1 9.877172166766
12 1 9.877172166766
13 1 10.205851344967
14 1 10.205851344967
15 1 10.342011794120
16 1 10.342011794120
17 1 10.545700314085
18 1 10.545700314085
19 1 10.637415542984
20 1 10.637415542984
1 2 8.820756246341
2 2 8.820758373367
3 2 9.006744593890
4 2 9.006747409626
5 2 9.297416728688
6 2 9.297426610300
7 2 9.340671969235
8 2 9.340677717798
9 2 9.568179157198
10 2 9.568180974542
11 2 9.872112112018
12 2 9.872112280956
13 2 10.219111416989
14 2 10.219112352146
15 2 10.465773310876
16 2 10.465808410796
17 2 10.509477236807
18 2 10.509511533900
19 2 10.980793836939
20 2 10.980794204668
1 3 8.740841445991
2 3 8.740841445991
3 3 9.125247603434
4 3 9.125247603434
5 3 9.125282421412
6 3 9.125282421412
7 3 9.310664639346
8 3 9.310664639346
9 3 9.310718765572
10 3 9.310718765572
11 3 10.241258598287
12 3 10.241258598287
13 3 10.241276137073
14 3 10.241276137073
15 3 10.529433441627
16 3 10.529433441627
17 3 10.529477426974
18 3 10.529477426974
19 3 10.834583100826
..... and so on
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