Hi all,
I am currently working on a system involving a Ni/SrTiO₃ (Ni/STO)
interface and encountering persistent issues with the wannierise step in
Wannier90.
System details:
I am using norm-conserving LDA pseudopotentials.
The DFT calculations were performed using Quantum ESPRESSO, and I
have the SCF and NSCF files ready, along with the corresponding .win
input file for Wannier90.
Here, is the _.win_ file,
num_bands = 200 # after looking at the nscf.out file
num_wann = 78
!dis_froz_min = -6.3
dis_froz_max = 3.30 # after looking at the nscf.out file
dis_num_iter = 500
dis_mix_ratio = 1.0
num_iter = 30000 #gauge dependent term
conv_window=2 #gauge dependent term
conv_tol=1.0E-7 #gauge dependent term
#guiding_centres = true
spinors = T
begin projections
Ti:dxy;dyz;dxz
O:s;p
Ni:s;d
end projections
fermi_energy = 1.0770 # look at the nscf.out file
restart = plot
bands_plot = true
# kpath = true
kpath_task = bands+curv
kpath_num_points=100
begin kpoint_path
G 0.0 0.0 0.0 X 0.5 0.0 0.0
X 0.5 0.0 0.0 M 0.5 0.5 0.0
M 0.5 0.5 0.0 G 0.0 0.0 0.0
end kpoint_path
# kslice = true
kslice_task = curv+fermi_lines
kslice_2dkmesh = 200 200
kslice_corner = -.5 -.5 0.0
kslice_b1 = 1.0 -0.0 -0.0
kslice_b2 = 0.0 1.0 0.0
#berry = true
#berry_task = ahc
#berry_kmesh = 360 360 60
#berry_curv_adpt_kmesh = 7
#berry_curv_adpt_kmesh_thresh = 100.0
begin unit_cell_cart
[ang]
3.9100000000 0.0000000000 0.0000000000
0.0000000000 3.9100000000 0.0000000000
0.0000000000 0.0000000000 20.000000000
end unit_cell_cart
begin atoms_cart
[ang]
Sr 0.0000000000 0.0000000000 2.1311168147
Ti 1.9550000430 1.9550000430 3.8931201239
O 1.9550000430 1.9550000430 1.8743186300
O 0.0000000000 1.9550000430 3.9186852638
O 1.9550000430 0.0000000000 3.9186852638
Ni 0.0000000000 0.0000000000 7.1677945000
Ni 1.9550000430 1.9550000430 7.2152896910
Ni 1.9550000430 0.0000000000 5.8504948569
Ni 0.0000000000 1.9550000430 5.8504948569
end atoms_cart
mp_grid = 12 12 2
begin kpoints
0.00000000 0.00000000 0.00000000 3.472222e-03
0.00000000 0.00000000 0.50000000 3.472222e-03
0.00000000 0.08333333 0.00000000 3.472222e-03
0.00000000 0.08333333 0.50000000 3.472222e-03
0.00000000 0.16666667 0.00000000 3.472222e-03
0.00000000 0.16666667 0.50000000 3.472222e-03
0.00000000 0.25000000 0.00000000 3.472222e-03
0.00000000 0.25000000 0.50000000 3.472222e-03
0.00000000 0.33333333 0.00000000 3.472222e-03
0.00000000 0.33333333 0.50000000 3.472222e-03
0.00000000 0.41666667 0.00000000 3.472222e-03
...................................................
Convergence behavior:
The disentanglement threshold (conv_thr) reaches after 232 steps.
228 105.01714841 105.01714839 1.180E-10 799.41
<-- DIS
229 105.01714839 105.01714837 1.023E-10 802.92
<-- DIS
230 105.01714837 105.01714836 8.862E-11 806.42
<-- DIS
231 105.01714835 105.01714834 7.676E-11 809.93
<-- DIS
232 105.01714833 105.01714833 6.646E-11 813.43
<-- DIS
<<< Delta < 1.000E-10 over 3 iterations >>>
<<< Disentanglement convergence criteria satisfied >>>
Final Omega_I 105.01714833 (Ang^2)
+----------------------------------------------------------------------------+
PROBLEM
But the total spread in wannierise step in Ni s orbital is very high
and wannierise criterial is not satisfying even after 30000 steps,
30000 -0.175E-01 6.2504642182 252.8300328556 31277.28
<-- CONV
O_D= 11.1019693 O_OD= 136.7109152 O_TOT= 252.8300329
<-- SPRD
Delta: O_D= 0.2488336E-03 O_OD= -0.1775718E-01 O_TOT= -0.1750834E-01
<-- DLTA
------------------------------------------------------------------------------
Writing checkpoint file ni.chk... done
Final State
WF centre and spread 1 ( 1.944998, 1.953929, 3.871577 )
2.86732237
WF centre and spread 2 ( 1.966949, 1.954736, 3.868485 )
2.57381341
WF centre and spread 3 ( 1.955545, 1.952317, 3.868975 )
2.89108230
WF centre and spread 4 ( 1.955233, 1.960370, 3.854742 )
2.65311230
WF centre and spread 5 ( 1.954614, 1.954374, 3.852336 )
1.36214252
WF centre and spread 6 ( 1.955959, 1.955650, 3.853556 )
1.30514171
WF centre and spread 7 ( 1.955050, 1.955183, 1.854926 )
0.51999192
WF centre and spread 8 ( 1.955009, 1.954735, 1.855535 )
0.51768366
WF centre and spread 9 ( 1.955749, 1.962201, 1.826277 )
2.06833330
WF centre and spread 10 ( 1.955634, 1.945553, 1.777685 )
2.31329943
WF centre and spread 11 ( 1.953439, 1.954892, 1.870298 )
1.21739379
WF centre and spread 12 ( 1.957857, 1.954900, 1.869626 )
1.19974782
WF centre and spread 13 ( 1.954958, 1.955417, 1.870230 )
1.21822751
WF centre and spread 14 ( 1.955021, 1.954587, 1.868733 )
1.20703135
WF centre and spread 15 ( 0.000050, 1.955050, 3.922437 )
0.52667372
WF centre and spread 16 ( -0.000124, 1.954870, 3.922757 )
0.53334483
WF centre and spread 17 ( -0.000059, 1.955449, 3.877855 )
1.16077505
WF centre and spread 18 ( 0.000161, 1.954583, 3.865140 )
1.24476743
WF centre and spread 19 ( -0.000245, 1.954986, 3.918835 )
1.04528812
WF centre and spread 20 ( 0.000569, 1.954980, 3.918970 )
1.06294809
WF centre and spread 21 ( -0.000052, 1.954436, 3.890782 )
0.95967486
WF centre and spread 22 ( 0.000052, 1.956091, 3.885915 )
0.97439535
WF centre and spread 23 ( 1.955034, 0.000030, 3.922569 )
0.52664258
WF centre and spread 24 ( 1.954906, -0.000105, 3.922709 )
0.53346347
WF centre and spread 25 ( 1.954965, -0.000151, 3.877452 )
1.16270267
WF centre and spread 26 ( 1.955162, 0.000328, 3.867416 )
1.23203641
WF centre and spread 27 ( 1.954116, -0.000052, 3.890908 )
0.95776762
WF centre and spread 28 ( 1.956759, 0.000128, 3.887213 )
0.96688369
WF centre and spread 29 ( 1.955025, 0.000293, 3.918855 )
1.04582357
WF centre and spread 30 ( 1.954992, -0.000154, 3.918954 )
1.06393295
WF centre and spread 31 ( -0.026052, 0.056334, 3.977308 )
32.95594719
WF centre and spread 32 ( -0.030055, 0.136790, 3.996386 )
34.48003072
WF centre and spread 33 ( -0.000149, -0.000159, 7.188095 )
0.66393628
WF centre and spread 34 ( 0.000353, 0.000435, 7.193201 )
0.72185264
WF centre and spread 35 ( 0.000296, 0.000165, 7.143434 )
0.70260985
WF centre and spread 36 ( -0.000700, -0.000349, 7.133028 )
0.78293750
WF centre and spread 37 ( 0.000198, 0.000041, 7.144084 )
0.70487274
WF centre and spread 38 ( -0.000850, -0.001949, 7.133512 )
0.78372333
WF centre and spread 39 ( -0.000501, -0.001541, 7.151121 )
0.71308269
WF centre and spread 40 ( 0.000505, 0.001869, 7.147888 )
0.82103565
WF centre and spread 41 ( 0.000645, 0.003330, 7.155581 )
0.85948011
WF centre and spread 42 ( 0.000135, -0.001240, 7.152173 )
0.97712655
WF centre and spread 43 ( 2.010446, 2.063570, 7.295221 )
9.70842298
WF centre and spread 44 ( 1.897820, 1.898118, 7.248419 )
9.98760740
WF centre and spread 45 ( 1.955007, 1.955429, 7.244020 )
0.63777597
WF centre and spread 46 ( 1.955247, 1.955275, 7.244263 )
0.68213596
WF centre and spread 47 ( 1.954026, 1.955272, 7.228405 )
0.79656210
WF centre and spread 48 ( 1.955731, 1.954666, 7.227726 )
0.89167342
WF centre and spread 49 ( 1.955147, 1.953315, 7.228365 )
0.80009785
WF centre and spread 50 ( 1.954822, 1.956289, 7.227845 )
0.89384518
WF centre and spread 51 ( 1.955453, 1.954730, 7.197972 )
0.76949331
WF centre and spread 52 ( 1.954986, 1.954946, 7.194837 )
0.90608407
WF centre and spread 53 ( 1.954870, 1.955008, 7.207880 )
0.76393179
WF centre and spread 54 ( 1.956844, 1.958469, 7.205129 )
0.85689564
WF centre and spread 55 ( 2.068709, 0.215411, 4.812913 )
24.74338945
WF centre and spread 56 ( 1.921542, -0.291115, 5.353400 )
22.44239477
WF centre and spread 57 ( 1.954953, -0.000363, 5.908412 )
0.73422585
WF centre and spread 58 ( 1.955223, -0.000005, 5.906879 )
0.82446194
WF centre and spread 59 ( 1.954829, -0.000281, 5.898759 )
0.66155912
WF centre and spread 60 ( 1.954575, 0.000851, 5.904668 )
0.70959046
WF centre and spread 61 ( 1.955062, 0.002286, 5.909930 )
0.81494571
WF centre and spread 62 ( 1.954747, 0.001346, 5.911470 )
0.87933931
WF centre and spread 63 ( 1.954888, 0.000276, 5.839626 )
0.84709073
WF centre and spread 64 ( 1.956725, 0.002402, 5.830453 )
1.05782795
WF centre and spread 65 ( 1.954993, -0.000101, 5.848045 )
0.75000652
WF centre and spread 66 ( 1.952838, -0.001786, 5.846900 )
0.82053137
WF centre and spread 67 ( 0.209518, 1.982586, 4.962810 )
26.01437663
WF centre and spread 68 ( -0.202086, 1.767255, 5.409431 )
21.69650049
WF centre and spread 69 ( -0.000082, 1.955077, 5.909168 )
0.73315158
WF centre and spread 70 ( 0.000010, 1.955150, 5.905662 )
0.82022039
WF centre and spread 71 ( 0.000634, 1.954979, 5.909152 )
0.81139578
WF centre and spread 72 ( 0.000297, 1.954797, 5.913492 )
0.88199384
WF centre and spread 73 ( -0.000377, 1.953713, 5.898770 )
0.66254059
WF centre and spread 74 ( 0.000534, 1.956269, 5.905731 )
0.71070569
WF centre and spread 75 ( 0.000211, 1.955226, 5.839593 )
0.84140507
WF centre and spread 76 ( 0.001551, 1.956912, 5.832332 )
1.04576502
WF centre and spread 77 ( 0.000583, 1.955842, 5.848196 )
0.74575013
WF centre and spread 78 ( -0.000875, 1.953654, 5.847708 )
0.80823159
Sum of centres and spreads ( 89.970551, 89.948800,404.791137 )
252.83000469
Spreads (Ang^2) Omega I = 105.017148326
================ Omega D = 11.101969314
Omega OD = 136.710915215
Final Spread (Ang^2) Omega Total = 252.830032856
------------------------------------------------------------------------------
Time for wannierise 30379.377 (sec)
Any suggestions will be helpful for me.
I have attached the .scf and .nscf files in the following
Thanks in advance
Mainak Ghosh
Postdoc, Dept. of Physics
IIT Bombay, India
&control
calculation='nscf'
restart_mode='from_scratch'
prefix='ni'
pseudo_dir = './'
outdir = './outdir'
verbosity='high'
! forc_conv_thr = 0.0005
! tstress = .TRUE.
! tprnfor = .true.
/
&system
ibrav= 0
! celldm(1) = 6.473099331
! celldm(2) = 0.8217527
! celldm(3) = 2.4707851
nat= 9
ntyp= 4
ecutwfc = 150
! ecutrho = 640
occupations = 'smearing'
smearing='gaussian'
degauss = 0.01
starting_magnetization(4) = 1.0
! nspin = 2
nbnd = 200
! vdw_corr = 'grimme-d2'
lspinorb = .true.
noncolin = .true.
angle1(4) = 0.0
angle2(4) = 0.0
nosym=.true.
/
&electrons
conv_thr = 1.0d-8
diagonalization='cg'
startingwfc='random'
! electron_maxstep = 1000
! mixing_beta = 0.4
/
ATOMIC_SPECIES
Sr 87.620 Sr.r.upf
Ti 47.867 Ti.r.upf
O 15.999 O.r.upf
Ni 58.6934 Ni.r.upf
ATOMIC_POSITIONS (angstrom)
Sr 0.0000000000 0.0000000000 2.1311168147
Ti 1.9550000430 1.9550000430 3.8931201239
O 1.9550000430 1.9550000430 1.8743186300
O 0.0000000000 1.9550000430 3.9186852638
O 1.9550000430 0.0000000000 3.9186852638
Ni 0.0000000000 0.0000000000 7.1677945000
Ni 1.9550000430 1.9550000430 7.2152896910
Ni 1.9550000430 0.0000000000 5.8504948569
Ni 0.0000000000 1.9550000430 5.8504948569
CELL_PARAMETERS {angstrom}
3.9100000000 0.0000000000 0.0000000000
0.0000000000 3.9100000000 0.0000000000
0.0000000000 0.0000000000 20.000000000
K_POINTS crystal
288
0.00000000 0.00000000 0.00000000 3.472222e-03
0.00000000 0.00000000 0.50000000 3.472222e-03
0.00000000 0.08333333 0.00000000 3.472222e-03
0.00000000 0.08333333 0.50000000 3.472222e-03
0.00000000 0.16666667 0.00000000 3.472222e-03
0.00000000 0.16666667 0.50000000 3.472222e-03
0.00000000 0.25000000 0.00000000 3.472222e-03
0.00000000 0.25000000 0.50000000 3.472222e-03
0.00000000 0.33333333 0.00000000 3.472222e-03
0.00000000 0.33333333 0.50000000 3.472222e-03
0.00000000 0.41666667 0.00000000 3.472222e-03
0.00000000 0.41666667 0.50000000 3.472222e-03
0.00000000 0.50000000 0.00000000 3.472222e-03
0.00000000 0.50000000 0.50000000 3.472222e-03
0.00000000 0.58333333 0.00000000 3.472222e-03
0.00000000 0.58333333 0.50000000 3.472222e-03
0.00000000 0.66666667 0.00000000 3.472222e-03
0.00000000 0.66666667 0.50000000 3.472222e-03
0.00000000 0.75000000 0.00000000 3.472222e-03
0.00000000 0.75000000 0.50000000 3.472222e-03
0.00000000 0.83333333 0.00000000 3.472222e-03
0.00000000 0.83333333 0.50000000 3.472222e-03
0.00000000 0.91666667 0.00000000 3.472222e-03
0.00000000 0.91666667 0.50000000 3.472222e-03
0.08333333 0.00000000 0.00000000 3.472222e-03
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0.08333333 0.41666667 0.50000000 3.472222e-03
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0.08333333 0.50000000 0.50000000 3.472222e-03
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0.08333333 0.58333333 0.50000000 3.472222e-03
0.08333333 0.66666667 0.00000000 3.472222e-03
0.08333333 0.66666667 0.50000000 3.472222e-03
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0.08333333 0.91666667 0.00000000 3.472222e-03
0.08333333 0.91666667 0.50000000 3.472222e-03
0.16666667 0.00000000 0.00000000 3.472222e-03
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0.16666667 0.08333333 0.00000000 3.472222e-03
0.16666667 0.08333333 0.50000000 3.472222e-03
0.16666667 0.16666667 0.00000000 3.472222e-03
0.16666667 0.16666667 0.50000000 3.472222e-03
0.16666667 0.25000000 0.00000000 3.472222e-03
0.16666667 0.25000000 0.50000000 3.472222e-03
0.16666667 0.33333333 0.00000000 3.472222e-03
0.16666667 0.33333333 0.50000000 3.472222e-03
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0.25000000 0.58333333 0.50000000 3.472222e-03
0.25000000 0.66666667 0.00000000 3.472222e-03
0.25000000 0.66666667 0.50000000 3.472222e-03
0.25000000 0.75000000 0.00000000 3.472222e-03
0.25000000 0.75000000 0.50000000 3.472222e-03
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0.25000000 0.91666667 0.50000000 3.472222e-03
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0.33333333 0.08333333 0.00000000 3.472222e-03
0.33333333 0.08333333 0.50000000 3.472222e-03
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0.33333333 0.25000000 0.00000000 3.472222e-03
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0.33333333 0.41666667 0.00000000 3.472222e-03
0.33333333 0.41666667 0.50000000 3.472222e-03
0.33333333 0.50000000 0.00000000 3.472222e-03
0.33333333 0.50000000 0.50000000 3.472222e-03
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0.33333333 0.58333333 0.50000000 3.472222e-03
0.33333333 0.66666667 0.00000000 3.472222e-03
0.33333333 0.66666667 0.50000000 3.472222e-03
0.33333333 0.75000000 0.00000000 3.472222e-03
0.33333333 0.75000000 0.50000000 3.472222e-03
0.33333333 0.83333333 0.00000000 3.472222e-03
0.33333333 0.83333333 0.50000000 3.472222e-03
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0.33333333 0.91666667 0.50000000 3.472222e-03
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0.41666667 0.08333333 0.50000000 3.472222e-03
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0.41666667 0.41666667 0.50000000 3.472222e-03
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0.41666667 0.66666667 0.50000000 3.472222e-03
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0.91666667 0.91666667 0.50000000 3.472222e-03
&control
calculation='scf'
restart_mode='from_scratch'
prefix='ni'
pseudo_dir = './'
outdir = './outdir'
! forc_conv_thr = 0.0005
! tstress = .TRUE.
! tprnfor = .true.
verbosity='high'
/
&system
ibrav= 0
! celldm(1) = 6.473099331
! celldm(2) = 0.8217527
! celldm(3) = 2.4707851
nat= 9
ntyp= 4
ecutwfc = 150
! ecutrho = 640
occupations = 'smearing'
smearing='gaussian'
degauss = 0.01
starting_magnetization(4) = 1.0
! nspin = 2
nbnd = 84
! vdw_corr = 'grimme-d2'
lspinorb = .true.
noncolin = .true.
angle1(4) = 0.0
angle2(4) = 0.0
/
&electrons
conv_thr = 1.0d-8
startingwfc='random'
diagonalization='cg'
! electron_maxstep = 1000
! mixing_beta = 0.4
/
ATOMIC_SPECIES
Sr 87.620 Sr.r.upf
Ti 47.867 Ti.r.upf
O 15.999 O.r.upf
Ni 58.6934 Ni.r.upf
ATOMIC_POSITIONS (angstrom)
Sr 0.0000000000 0.0000000000 2.1311168147
Ti 1.9550000430 1.9550000430 3.8931201239
O 1.9550000430 1.9550000430 1.8743186300
O 0.0000000000 1.9550000430 3.9186852638
O 1.9550000430 0.0000000000 3.9186852638
Ni 0.0000000000 0.0000000000 7.1677945000
Ni 1.9550000430 1.9550000430 7.2152896910
Ni 1.9550000430 0.0000000000 5.8504948569
Ni 0.0000000000 1.9550000430 5.8504948569
K_POINTS AUTOMATIC
12 12 2 0 0 0
CELL_PARAMETERS {angstrom}
3.9100000000 0.0000000000 0.0000000000
0.0000000000 3.9100000000 0.0000000000
0.0000000000 0.0000000000 20.000000000
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