EPW Forum

Dear all,
I am working with TiSe2 mono layer.
I have test with wannier90 code separately and it work well. After that, I use the same condition for wannier90 to set in the epw.in file.
However, I have an issue with convergence of wannier90 when seeting wannierise=.true. to get the ukk matrix. The spread after wannierise is huge and much more larger than the wannier90 running separately.

Could you give me some hint to overcome this issue? Is there any way to get the ukk file by running wannnier90 separately?

I would like to attach the win file for the wannier90 (separately) and the epw1.in.

Thank you for all your help in advance.

With best wishes,
Loc

TiSe2-mono.win

begin unit_cell_cart
3.528002819 -0.000000000 0.000000000
-1.764001409 3.055340065 -0.000000000
-0.000000000 -0.000000000 25.112265209
end unit_cell_cart

begin atoms_frac
Ti -0.000000000 -0.000000000 -0.000000000
Se -0.333333000 -0.666667000 -0.062948754
Se -0.666667000 -0.333333000 0.062948754
end atoms_frac

!begin projections
!random
!end projections

begin projections
Ti:s;sp3d2-1;sp3d2-2;sp3d2-3
Se:s;px;py;pz
end projections

wannier_plot=.false.
wannier_plot_supercell = 3

num_bands = 12
num_wann = 12

iprint 2

dis_win_min -17.000
dis_win_max 1.000
dis_froz_min -17.000
dis_froz_max 1.000
dis_mix_ratio=0.1
guiding_centres=.true.
num_guide_cycles=1
num_cg_steps 30
num_iter 500

bands_plot = .true.

begin kpoint_path
G 0.00 0.00 0.00 M 0.50 0.00 0.00
M 0.50 0.00 0.00 K 0.333 0.333 0.00
K 0.333 0.333 0.00 G 0.00 0.00 0.00
end kpoint_path

bands_plot_format = gnuplot

!kmesh_tol=0.0001
!search_shells=30

mp_grid : 24 24 1
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0.87500000 0.16666667 0.00000000
0.87500000 0.20833333 0.00000000
0.87500000 0.25000000 0.00000000
0.87500000 0.29166667 0.00000000
0.87500000 0.33333333 0.00000000
0.87500000 0.37500000 0.00000000
0.87500000 0.41666667 0.00000000
0.87500000 0.45833333 0.00000000
0.87500000 0.50000000 0.00000000
0.87500000 0.54166667 0.00000000
0.87500000 0.58333333 0.00000000
0.87500000 0.62500000 0.00000000
0.87500000 0.66666667 0.00000000
0.87500000 0.70833333 0.00000000
0.87500000 0.75000000 0.00000000
0.87500000 0.79166667 0.00000000
0.87500000 0.83333333 0.00000000
0.87500000 0.87500000 0.00000000
0.87500000 0.91666667 0.00000000
0.87500000 0.95833333 0.00000000
0.91666667 0.00000000 0.00000000
0.91666667 0.04166667 0.00000000
0.91666667 0.08333333 0.00000000
0.91666667 0.12500000 0.00000000
0.91666667 0.16666667 0.00000000
0.91666667 0.20833333 0.00000000
0.91666667 0.25000000 0.00000000
0.91666667 0.29166667 0.00000000
0.91666667 0.33333333 0.00000000
0.91666667 0.37500000 0.00000000
0.91666667 0.41666667 0.00000000
0.91666667 0.45833333 0.00000000
0.91666667 0.50000000 0.00000000
0.91666667 0.54166667 0.00000000
0.91666667 0.58333333 0.00000000
0.91666667 0.62500000 0.00000000
0.91666667 0.66666667 0.00000000
0.91666667 0.70833333 0.00000000
0.91666667 0.75000000 0.00000000
0.91666667 0.79166667 0.00000000
0.91666667 0.83333333 0.00000000
0.91666667 0.87500000 0.00000000
0.91666667 0.91666667 0.00000000
0.91666667 0.95833333 0.00000000
0.95833333 0.00000000 0.00000000
0.95833333 0.04166667 0.00000000
0.95833333 0.08333333 0.00000000
0.95833333 0.12500000 0.00000000
0.95833333 0.16666667 0.00000000
0.95833333 0.20833333 0.00000000
0.95833333 0.25000000 0.00000000
0.95833333 0.29166667 0.00000000
0.95833333 0.33333333 0.00000000
0.95833333 0.37500000 0.00000000
0.95833333 0.41666667 0.00000000
0.95833333 0.45833333 0.00000000
0.95833333 0.50000000 0.00000000
0.95833333 0.54166667 0.00000000
0.95833333 0.58333333 0.00000000
0.95833333 0.62500000 0.00000000
0.95833333 0.66666667 0.00000000
0.95833333 0.70833333 0.00000000
0.95833333 0.75000000 0.00000000
0.95833333 0.79166667 0.00000000
0.95833333 0.83333333 0.00000000
0.95833333 0.87500000 0.00000000
0.95833333 0.91666667 0.00000000
0.95833333 0.95833333 0.00000000
end kpoints


EPW.IN
--
&inputepw
prefix = 'TiSe2-mono'
amass(1) = 47.87
amass(2) = 78.96
outdir = './'

iverbosity = 3

elph = .true.
epbwrite = .true.
epbread = .false.

etf_mem = .true.

epwwrite = .true.
epwread = .false.

nbndsub = 12
nbndskip = 0

wannierize = .false.
num_iter = 1000
iprint = 2
dis_win_min =-17
dis_win_max = 1
dis_froz_max= 1
dis_froz_min=-17
proj(1) = 'Ti:s;sp3d2-1;sp3d2-2;sp3d2-3'
proj (2) = 'Se:s;px;py;pz'
wdata(1) = 'bands_plot = .true.'
wdata(2) = 'begin kpoint_path'
wdata(3) = 'G 0.00 0.00 0.00 M 0.50 0.00 0.00'
wdata(4) = 'M 0.50 0.00 0.00 K 0.333 0.333 0.00'
wdata(5) = 'K 0.333 0.333 0.00 G 0.00 0.00 0.00'
wdata(6) = 'end kpoint_path'
wdata(7) = 'bands_plot_format = gnuplot'
!wdata(8) ='kmesh_tol=0.0001'
!wdata(9) ='search_shells=80'
wdata(10)='dis_mix_ratio=0.1'
wdata(11)='guiding_centres=.true.'
wdata(12)='num_guide_cycles=1'
wdata(13)='num_cg_steps 30'
!wdata(14)='num_iter 1000'
!wdata(10)='conv_window =2'
!wdata(11)='conv_tol=1.0E-10'



elecselfen = .true.
nest_fn = .true.
phonselfen = .false.
a2f = .false.

specfun = .true.
wmin_specfun = -4
wmax_specfun = 1
nw_specfun = 20

parallel_k = .true.
parallel_q = .false.

fsthick = 15 ! eV
eptemp = 300 ! K (same as PRB 76, 165108)
degaussw = 1.0 ! eV

dvscf_dir = './save/'
system_2d =.true.

nkf1 = 24
nkf2 = 24
nkf3 = 1

nqf1 = 2
nqf2 = 2
nqf3 = 1

nk1 = 24
nk2 = 24
nk3 = 1

nq1 = 4
nq2 = 4
nq3 = 1
/
4 cartesian
0.000000000 0.000000000 0.000000000 0.1250000
0.000000000 0.288675135 0.000000000 0.7500000
0.000000000 -0.577350269 0.000000000 0.3750000
0.250000000 0.433012702 0.000000000 0.7500000

Just an observation that may not be related your issue but your fine q-grid is coarser than your coarse q-grid.

Vahid

Dear Vahid,

Thanks for your comment. I just focus to the wannerisation process and test the input file whether it can running through all the steps. That's why I put the nq is coarse.

With best wishes,
Loc

Dear all,

I have make a double check again my issue. I used the win file generated by epw.x for wannier90 package with adding the mp_grids and the crystal information.
The value I got from epw.x and wannier90 is really different. The wannier90 returns a much more small value of spread.

Could you give me some suggestion, please?

With many thanks,
Loc

Here is the input win file genreated from epw and file used for wannier90:

win file for epw:

begin projections
Ti:s;sp3d2-1;sp3d2-2;sp3d2-3
Se:s;px;py;pz
end projections
num_wann 12
iprint 2
dis_win_min -17.000
dis_win_max 2.000
dis_froz_min -17.000
dis_froz_max 2.000
num_iter 200
bands_plot = .true.
begin kpoint_path
G 0.00 0.00 0.00 M 0.50 0.00 0.00
M 0.50 0.00 0.00 K 0.333 0.333 0.00
K 0.333 0.333 0.00 G 0.00 0.00 0.00
end kpoint_path
bands_plot_format = gnuplot
dis_mix_ratio=0.9
guiding_centres=.true.
num_guide_cycles=1
num_cg_steps 10

win file for wannier90

begin unit_cell_cart
3.528002819 -0.000000000 0.000000000
-1.764001409 3.055340065 -0.000000000
-0.000000000 -0.000000000 25.112265209
end unit_cell_cart

begin atoms_frac
Ti -0.000000000 -0.000000000 -0.000000000
Se -0.333333000 -0.666667000 -0.062948754
Se -0.666667000 -0.333333000 0.062948754
end atoms_frac

begin projections
Ti:s;sp3d2-1;sp3d2-2;sp3d2-3
Se:s;px;py;pz
end projections
num_wann 12
iprint 2
dis_win_min -17.000
dis_win_max 2.000
dis_froz_min -17.000
dis_froz_max 2.000
num_iter 200
bands_plot = .true.
begin kpoint_path
G 0.00 0.00 0.00 M 0.50 0.00 0.00
M 0.50 0.00 0.00 K 0.333 0.333 0.00
K 0.333 0.333 0.00 G 0.00 0.00 0.00
end kpoint_path
bands_plot_format = gnuplot
dis_mix_ratio=0.9
guiding_centres=.true.
num_guide_cycles=1
num_cg_steps 10
mp_grid : 4 4 1
begin kpoints
0.00000000 0.00000000 0.00000000
0.00000000 0.25000000 0.00000000
0.00000000 0.50000000 0.00000000
0.00000000 0.75000000 0.00000000
0.25000000 0.00000000 0.00000000
0.25000000 0.25000000 0.00000000
0.25000000 0.50000000 0.00000000
0.25000000 0.75000000 0.00000000
0.50000000 0.00000000 0.00000000
0.50000000 0.25000000 0.00000000
0.50000000 0.50000000 0.00000000
0.50000000 0.75000000 0.00000000
0.75000000 0.00000000 0.00000000
0.75000000 0.25000000 0.00000000
0.75000000 0.50000000 0.00000000
0.75000000 0.75000000 0.00000000
end kpoints

Dear dinhloc,

There was a bug in EPW regarding the initial projection function. The initial spread and position were different.
This has been solved in EPW 4.1.
Are you using this version? If so EPW should now produce an "XXX.nnkp" file. Can you check that this file produced by EPW is the same (or similar) to the one produced by Wannier?

Best,

Samuel

Dear Samuel,

I use the version 4.1 in qe-6.0.

The file .nnkp is generated and similar with the file generated from wannier90.

I post the two file here:

File written on 18Nov2016 at 16:46:49 File written on 18Nov2016 at 19:20:12

calc_only_A : F calc_only_A : F

begin real_lattice begin real_lattice
3.5280028 0.0000000 0.0000000 3.5280028 0.0000000 0.0000000
-1.7640014 3.0553401 0.0000000 -1.7640014 3.0553401 0.0000000
0.0000000 0.0000000 25.1122652 0.0000000 0.0000000 25.1122653
end real_lattice end real_lattice

begin recip_lattice begin recip_lattice
1.7809468 1.0282301 0.0000000 1.7809468 1.0282301 0.0000000
0.0000000 2.0564602 0.0000000 0.0000000 2.0564602 0.0000000
0.0000000 0.0000000 0.2502038 0.0000000 0.0000000 0.2502038
end recip_lattice end recip_lattice

begin kpoints begin kpoints
16 16
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.25000000 0.00000000 0.00000000 0.25000000 0.00000000
0.00000000 0.50000000 0.00000000 0.00000000 0.50000000 0.00000000
0.00000000 0.75000000 0.00000000 0.00000000 0.75000000 0.00000000
0.25000000 0.00000000 0.00000000 0.25000000 0.00000000 0.00000000
0.25000000 0.25000000 0.00000000 0.25000000 0.25000000 0.00000000
0.25000000 0.50000000 0.00000000 0.25000000 0.50000000 0.00000000
0.25000000 0.75000000 0.00000000 0.25000000 0.75000000 0.00000000
0.50000000 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000
0.50000000 0.25000000 0.00000000 0.50000000 0.25000000 0.00000000
0.50000000 0.50000000 0.00000000 0.50000000 0.50000000 0.00000000
0.50000000 0.75000000 0.00000000 0.50000000 0.75000000 0.00000000
0.75000000 0.00000000 0.00000000 0.75000000 -0.00000000 0.00000000
0.75000000 0.25000000 0.00000000 0.75000000 0.25000000 0.00000000
0.75000000 0.50000000 0.00000000 0.75000000 0.50000000 0.00000000
0.75000000 0.75000000 0.00000000 0.75000000 0.75000000 0.00000000
end kpoints end kpoints

begin projections begin projections
12 12
0.00000 0.00000 0.00000 -5 1 1 0.00000 0.00000 0.00000 -5 1 1
0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 1.00 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 1.00
0.00000 0.00000 0.00000 -5 2 1 0.00000 0.00000 0.00000 -5 2 1
0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 1.00 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 1.00
0.00000 0.00000 0.00000 -5 3 1 0.00000 0.00000 0.00000 -5 3 1
0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 1.00 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 1.00
0.00000 0.00000 0.00000 0 1 1 0.00000 0.00000 0.00000 0 1 1
0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 1.00 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 1.00
-0.33333 -0.66667 -0.06295 0 1 1 -0.33333 -0.66667 -0.06295 0 1 1
0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 1.00 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 1.00
-0.33333 -0.66667 -0.06295 1 1 1 -0.33333 -0.66667 -0.06295 1 1 1
0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 1.00 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 1.00
-0.33333 -0.66667 -0.06295 1 2 1 -0.33333 -0.66667 -0.06295 1 2 1
0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 1.00 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 1.00
-0.33333 -0.66667 -0.06295 1 3 1 -0.33333 -0.66667 -0.06295 1 3 1
0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 1.00 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 1.00
-0.66667 -0.33333 0.06295 0 1 1 -0.66667 -0.33333 0.06295 0 1 1
0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 1.00 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 1.00
-0.66667 -0.33333 0.06295 1 1 1 -0.66667 -0.33333 0.06295 1 1 1
0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 1.00 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 1.00
-0.66667 -0.33333 0.06295 1 2 1 -0.66667 -0.33333 0.06295 1 2 1
0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 1.00 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 1.00
-0.66667 -0.33333 0.06295 1 3 1 -0.66667 -0.33333 0.06295 1 3 1
0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 1.00 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 1.00
end projections end projections

begin nnkpts begin nnkpts
8 8
1 1 0 0 1 1 1 0 0 1
1 1 0 0 -1 1 1 0 0 -1
1 2 0 0 0 1 2 0 0 0
1 5 0 0 0 1 5 0 0 0
1 4 0 -1 0 1 4 0 -1 0
1 8 0 -1 0 1 8 0 -1 0
1 13 -1 0 0 1 13 -1 0 0
1 14 -1 0 0 1 14 -1 0 0
2 2 0 0 1 2 2 0 0 1
2 2 0 0 -1 2 2 0 0 -1
2 1 0 0 0 2 1 0 0 0
2 3 0 0 0 2 3 0 0 0
2 5 0 0 0 2 5 0 0 0
2 6 0 0 0 2 6 0 0 0
2 14 -1 0 0 2 14 -1 0 0
2 15 -1 0 0 2 15 -1 0 0
3 3 0 0 1 3 3 0 0 1
3 3 0 0 -1 3 3 0 0 -1
3 2 0 0 0 3 2 0 0 0
3 4 0 0 0 3 4 0 0 0
3 6 0 0 0 3 6 0 0 0
3 7 0 0 0 3 7 0 0 0
3 15 -1 0 0 3 15 -1 0 0
3 16 -1 0 0 3 16 -1 0 0
4 4 0 0 1 4 4 0 0 1
4 4 0 0 -1 4 4 0 0 -1
4 3 0 0 0 4 3 0 0 0
4 7 0 0 0 4 7 0 0 0
4 8 0 0 0 4 8 0 0 0
4 1 0 1 0 4 1 0 1 0
4 13 -1 1 0 4 13 -1 1 0
4 16 -1 0 0 4 16 -1 0 0
5 5 0 0 1 5 5 0 0 1
5 5 0 0 -1 5 5 0 0 -1
5 1 0 0 0 5 1 0 0 0
5 2 0 0 0 5 2 0 0 0
5 6 0 0 0 5 6 0 0 0
5 9 0 0 0 5 9 0 0 0
5 8 0 -1 0 5 8 0 -1 0
5 12 0 -1 0 5 12 0 -1 0
6 6 0 0 1 6 6 0 0 1
6 6 0 0 -1 6 6 0 0 -1
6 2 0 0 0 6 2 0 0 0
6 3 0 0 0 6 3 0 0 0
6 5 0 0 0 6 5 0 0 0
6 7 0 0 0 6 7 0 0 0
6 9 0 0 0 6 9 0 0 0
6 10 0 0 0 6 10 0 0 0
7 7 0 0 1 7 7 0 0 1
7 7 0 0 -1 7 7 0 0 -1
7 3 0 0 0 7 3 0 0 0
7 4 0 0 0 7 4 0 0 0
7 6 0 0 0 7 6 0 0 0
7 8 0 0 0 7 8 0 0 0
7 10 0 0 0 7 10 0 0 0
7 11 0 0 0 7 11 0 0 0
8 8 0 0 1 8 8 0 0 1
8 8 0 0 -1 8 8 0 0 -1
8 4 0 0 0 8 4 0 0 0
8 7 0 0 0 8 7 0 0 0
8 11 0 0 0 8 11 0 0 0
8 12 0 0 0 8 12 0 0 0
8 1 0 1 0 8 1 0 1 0
8 5 0 1 0 8 5 0 1 0
9 9 0 0 1 9 9 0 0 1
9 9 0 0 -1 9 9 0 0 -1
9 5 0 0 0 9 5 0 0 0
9 6 0 0 0 9 6 0 0 0
9 10 0 0 0 9 10 0 0 0
9 13 0 0 0 9 13 0 0 0
9 12 0 -1 0 9 12 0 -1 0
9 16 0 -1 0 9 16 0 -1 0
10 10 0 0 1 10 10 0 0 1
10 10 0 0 -1 10 10 0 0 -1
10 6 0 0 0 10 6 0 0 0
10 7 0 0 0 10 7 0 0 0
10 9 0 0 0 10 9 0 0 0
10 11 0 0 0 10 11 0 0 0
10 13 0 0 0 10 13 0 0 0
10 14 0 0 0 10 14 0 0 0
11 11 0 0 1 11 11 0 0 1
11 11 0 0 -1 11 11 0 0 -1
11 7 0 0 0 11 7 0 0 0
11 8 0 0 0 11 8 0 0 0
11 10 0 0 0 11 10 0 0 0
11 12 0 0 0 11 12 0 0 0
11 14 0 0 0 11 14 0 0 0
11 15 0 0 0 11 15 0 0 0
12 12 0 0 1 12 12 0 0 1
12 12 0 0 -1 12 12 0 0 -1
12 8 0 0 0 12 8 0 0 0
12 11 0 0 0 12 11 0 0 0
12 15 0 0 0 12 15 0 0 0
12 16 0 0 0 12 16 0 0 0
12 5 0 1 0 12 5 0 1 0
12 9 0 1 0 12 9 0 1 0
13 13 0 0 1 13 13 0 0 1
13 13 0 0 -1 13 13 0 0 -1
13 9 0 0 0 13 9 0 0 0
13 10 0 0 0 13 10 0 0 0
13 14 0 0 0 13 14 0 0 0
13 1 1 0 0 13 1 1 0 0
13 4 1 -1 0 13 4 1 -1 0
13 16 0 -1 0 13 16 0 -1 0
14 14 0 0 1 14 14 0 0 1
14 14 0 0 -1 14 14 0 0 -1
14 10 0 0 0 14 10 0 0 0
14 11 0 0 0 14 11 0 0 0
14 13 0 0 0 14 13 0 0 0
14 15 0 0 0 14 15 0 0 0
14 1 1 0 0 14 1 1 0 0
14 2 1 0 0 14 2 1 0 0
15 15 0 0 1 15 15 0 0 1
15 15 0 0 -1 15 15 0 0 -1
15 11 0 0 0 15 11 0 0 0
15 12 0 0 0 15 12 0 0 0
15 14 0 0 0 15 14 0 0 0
15 16 0 0 0 15 16 0 0 0
15 2 1 0 0 15 2 1 0 0
15 3 1 0 0 15 3 1 0 0
16 16 0 0 1 16 16 0 0 1
16 16 0 0 -1 16 16 0 0 -1
16 12 0 0 0 16 12 0 0 0
16 15 0 0 0 16 15 0 0 0
16 3 1 0 0 16 3 1 0 0
16 4 1 0 0 16 4 1 0 0
16 9 0 1 0 16 9 0 1 0
16 13 0 1 0 16 13 0 1 0
end nnkpts end nnkpts

begin exclude_bands begin exclude_bands
0 0
end exclude_bands end exclude_bands


With best wishes,
Loc

Hi,

Can you also post the comparison between the initial Wannier functions? "Initial State" in the .wout

Thanks
Carla

Dear Carla,

Here are the initial state of epw and wannnier90:

Epw
WF centre and spread 1 ( -0.031857, 0.273330, -0.022026 ) 285.26414172
WF centre and spread 2 ( 0.412010, -0.312587, 0.350894 ) 303.40177564
WF centre and spread 3 ( 0.687637, 0.443303, 0.509099 ) 285.30676468
WF centre and spread 4 ( 0.575757, 0.527933, 0.269406 ) 246.72730953
WF centre and spread 5 ( 0.294262, -3.362087, -0.823362 ) 303.77984256
WF centre and spread 6 ( 1.175181, -2.055344, -0.404916 ) 316.27007381
WF centre and spread 7 ( 0.311878, -1.473029, -0.130200 ) 298.32087571
WF centre and spread 8 ( 0.991901, -0.948598, -0.485708 ) 288.46961863
WF centre and spread 9 ( -1.166190, -1.886616, 0.270940 ) 305.08734012
WF centre and spread 10 ( -2.142164, -1.169878, 0.862386 ) 330.12164012
WF centre and spread 11 ( -0.599752, -1.199240, 0.575496 ) 298.54956999
WF centre and spread 12 ( -1.199711, -0.967311, 0.485355 ) 297.30628931
Sum of centres and spreads ( -0.691049,-12.130124, 1.457364 ) 3558.60524180

0 0.356E+04 0.0000000000 3558.6052448306 113.98 <-- CONV

Wannier90

Initial State
WF centre and spread 1 ( -0.338225, -0.340303, -0.010592 ) 5.54166690
WF centre and spread 2 ( 0.277507, -0.314435, -0.009587 ) 5.54144413
WF centre and spread 3 ( 0.000943, -0.165925, -0.000735 ) 1.75629687
WF centre and spread 4 ( 0.419591, -0.484985, 0.007673 ) 43.84177548
WF centre and spread 5 ( 0.001362, -2.015545, -1.562470 ) 1.57026361
WF centre and spread 6 ( 0.012635, -1.958710, -1.389535 ) 3.23674857
WF centre and spread 7 ( -0.000405, -2.082241, -1.328443 ) 3.13738905
WF centre and spread 8 ( 0.009001, -1.990323, -1.369166 ) 3.17753002
WF centre and spread 9 ( -1.763887, -1.018538, 1.564809 ) 1.56959823
WF centre and spread 10 ( -1.767245, -0.995840, 1.392216 ) 3.21325727
WF centre and spread 11 ( -1.777614, -0.938354, 1.338846 ) 3.03588044
WF centre and spread 12 ( -1.764063, -1.017367, 1.365842 ) 2.89448688
Sum of centres and spreads ( -6.690400,-13.322564, -0.001142 ) 78.51633744

0 0.785E+02 0.0000000000 78.5163374427 0.04 <-- CONV
O_D= 38.5160777 O_OD= 23.6395776 O_TOT= 78.5163374 <-- SPRD

It seems they are quite different.

With best wishes,
Loc

I found this one in the wannier90 forum. The errror is different but the same phenomenon between using wannier90 alone and as a library.

http://mailman.qe-forge.org/pipermail/w ... 00475.html

Jonathan and Nicola,

Thanks for the suggestions. I tried different libraries on the machine I
was using and was not able to avoid the problem. However, I found out that
if I use pw2wannier and get the .amn, .mmn, and .eig files, take those to
my local machine, and run Wannier as a standalone program rather than as a
library, that everything is easily wannierized.

So I suppose this suggests that either the difference is the math libraries
I'm using on my local machine, some subtlety between the Wannier standalone
program and running as a library, or another issue possibly related to the
code which calls Wannier as a library.

Anyway, I had the Wannier standalone program write out the two Wannier
rotation U matrices, multiplied them together, and then had my original
code use that rotation matrix and continue on with its work. Tests on
pressures for which both methods work yield the same answer so I am content
with this.

Thanks again,
Brad

On Thu, Dec 8, 2011 at 12:40 AM, <wannier-request at quantum-espresso.org>wrote:

> Send Wannier mailing list submissions to
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>
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>
> When replying, please edit your Subject line so it is more specific
> than "Re: Contents of Wannier digest..."
>
>
> Today's Topics:
>
> 1. Re: dis_project ZGESVD error (Jonathan Yates)
> 2. Re: dis_project ZGESVD error (Nicola Marzari)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Wed, 7 Dec 2011 11:11:03 +0000
> From: Jonathan Yates <jonathan.yates at materials.ox.ac.uk>
> Subject: Re: [Wannier] dis_project ZGESVD error
> To: "wannier at quantum-espresso.org" <wannier at quantum-espresso.org>
> Message-ID: <7F921E85-8DAB-4ED3-BB90-E396772FCFA7 at materials.ox.ac.uk>
> Content-Type: text/plain; charset="us-ascii"
>
>
> On 6 Dec 2011, at 19:25, Brad Malone wrote:
>
> > Hi, I am using wannier in library mode for calculations on a system as a
> function of pressure. I am able to successfully wannierize the system for
> 20,25,30, and 40 GPa with essentially no change in the p.win file except
> for a slight change to the frozen window range (to account for the increase
> in the bandwidth as a function of pressure).
> >
> > However, when I try to do it for 50 GPa, for the same system and
> parameters, I get the error:
> >
> >
> > Unitarised projection of Wannier functions
> > ------------------------------------------
> > A_mn = <psi_m|g_n> --> S = A.A^+ --> U = S^-1/2.A
> > In dis_project... ERROR: IN ZGESVD IN dis_project
> > K-POINT NKP= 1 INFO= 7
> > Exiting.......
> > dis_project: problem in ZGESVD 1
> >
> > I was originally using 'random' projections, since that is what has
> worked for me for the previous pressures. When I saw this message I tried
> fiddling with the projections, the number of wannier functions, and the
> number of input bands, but nothing changed (except changing the number of
> wannier functions changes the value for INFO).
>
> Brad,
>
> The error means that that singular value decomposition has failed to
> converge. It's being used to compute the initial guess for the unitary
> rotation.
>
> I've never encountered this error before, and from your description it is
> not at all obvious what might cause it. Perhaps it is worth trying a
> different set of math libraries. (eg if you are using mkl, try the netlib
> lapack).
>
> Otherwise, if no-one else has a solution, you could send the files (win,
> eig, amn, mmn) to me.
>
> Jonathan
>
>
>
>
> --
> Department of Materials, University of Oxford, Parks Road, Oxford, OX1
> 3PH, UK
> tel: +44 (0)1865 612797 http://users.ox.ac.uk/~oums0549/
>
>
>
> ------------------------------
>
> Message: 2
> Date: Wed, 07 Dec 2011 13:19:14 +0100
> From: Nicola Marzari <nicola.marzari at epfl.ch>
> Subject: Re: [Wannier] dis_project ZGESVD error
> Cc: "wannier at quantum-espresso.org" <wannier at quantum-espresso.org>
> Message-ID: <4EDF59C2.6040606 at epfl.ch>
> Content-Type: text/plain; charset=ISO-8859-1; format=flowed
>
>
>
> Dear Brad,
>
>
> a guess is that your random projections, projected on the kohn-sham
> manifold, end up having a couple of them that are almost linearly
> dependent.
>
> Can you choose instead a regular mesh of centers for the projections,
> or maybe something slightly more physical?
>
> If your system is large, you could try the gamma sampling only -
> that typically does not need projections, and you could use the results
> as centers for the next set of projections?
>
> nic
>
>
> On 12/7/11 12:11 PM, Jonathan Yates wrote:
> >
> > On 6 Dec 2011, at 19:25, Brad Malone wrote:
> >
> >> Hi, I am using wannier in library mode for calculations on a system as
> a function of pressure. I am able to successfully wannierize the system for
> 20,25,30, and 40 GPa with essentially no change in the p.win file except
> for a slight change to the frozen window range (to account for the increase
> in the bandwidth as a function of pressure).
> >>
> >> However, when I try to do it for 50 GPa, for the same system and
> parameters, I get the error:
> >>
> >>
> >> Unitarised projection of Wannier functions
> >> ------------------------------------------
> >> A_mn =<psi_m|g_n> --> S = A.A^+ --> U = S^-1/2.A
> >> In dis_project... ERROR: IN ZGESVD IN dis_project
> >> K-POINT NKP= 1 INFO= 7
> >> Exiting.......
> >> dis_project: problem in ZGESVD 1
> >>
> >> I was originally using 'random' projections, since that is what has
> worked for me for the previous pressures. When I saw this message I tried
> fiddling with the projections, the number of wannier functions, and the
> number of input bands, but nothing changed (except changing the number of
> wannier functions changes the value for INFO).
> >
> > Brad,
> >
> > The error means that that singular value decomposition has failed to
> converge. It's being used to compute the initial guess for the unitary
> rotation.
> >
> > I've never encountered this error before, and from your description it
> is not at all obvious what might cause it. Perhaps it is worth trying a
> different set of math libraries. (eg if you are using mkl, try the netlib
> lapack).
> >
> > Otherwise, if no-one else has a solution, you could send the files
> (win, eig, amn, mmn) to me.
> >
> > Jonathan
> >
> >
> >
> >
>
>
> --
>
> ----------------------------------------------------------------------
> Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
>
>
> ------------------------------
>
> _______________________________________________
> Wannier mailing list
> Wannier at quantum-espresso.org
> http://www.democritos.it/mailman/listinfo/wannier
>
>
> End of Wannier Digest, Vol 49, Issue 5
> **************************************
>
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I just post here again, maybe useful.

Best,
Loc

Dear Carla,

My previous post for initial state has mistake due to the overlap of two runs (I was checking different condiction of wannierisation). The initial state for epw1 is:

Initial State
WF centre and spread 1 ( 0.159165, -1.034464, -0.024546 ) 61.62042931
WF centre and spread 2 ( -0.220840, -0.456448, -0.229825 ) 64.18611836
WF centre and spread 3 ( 0.498244, 0.157664, -0.591081 ) 70.71307323
WF centre and spread 4 ( -0.110570, -0.068055, -0.058749 ) 45.48953389
WF centre and spread 5 ( 0.671358, -1.944352, -0.918744 ) 53.37251185
WF centre and spread 6 ( -1.604286, -1.264825, -0.431412 ) 61.50551348
WF centre and spread 7 ( 0.445999, -1.939716, -0.530241 ) 68.49743216
WF centre and spread 8 ( -1.089822, -1.324955, 0.124265 ) 46.03616098
WF centre and spread 9 ( -2.071249, -0.735499, 0.463830 ) 53.00153689
WF centre and spread 10 ( -1.083440, -2.499981, 1.484616 ) 66.16126111
WF centre and spread 11 ( -2.059963, -0.043750, 1.237902 ) 57.70876287
WF centre and spread 12 ( -1.638101, -1.456658, 1.515361 ) 64.56170167
Sum of centres and spreads ( -8.103504,-12.611039, 2.041378 ) 712.85403580

and for wannier90 (the same with before)
Initial State
WF centre and spread 1 ( -0.338225, -0.340303, -0.010592 ) 5.54166690
WF centre and spread 2 ( 0.277507, -0.314435, -0.009587 ) 5.54144413
WF centre and spread 3 ( 0.000943, -0.165925, -0.000735 ) 1.75629687
WF centre and spread 4 ( 0.419591, -0.484985, 0.007673 ) 43.84177548
WF centre and spread 5 ( 0.001362, -2.015545, -1.562470 ) 1.57026361
WF centre and spread 6 ( 0.012635, -1.958710, -1.389535 ) 3.23674857
WF centre and spread 7 ( -0.000405, -2.082241, -1.328443 ) 3.13738905
WF centre and spread 8 ( 0.009001, -1.990323, -1.369166 ) 3.17753002
WF centre and spread 9 ( -1.763887, -1.018538, 1.564809 ) 1.56959823
WF centre and spread 10 ( -1.767245, -0.995840, 1.392216 ) 3.21325727
WF centre and spread 11 ( -1.777614, -0.938354, 1.338846 ) 3.03588044
WF centre and spread 12 ( -1.764063, -1.017367, 1.365842 ) 2.89448688
Sum of centres and spreads ( -6.690400,-13.322564, -0.001142 ) 78.51633744

0 0.785E+02 0.0000000000 78.5163374427 0.04 <-- CONV
O_D= 38.5160777 O_OD= 23.6395776 O_TOT= 78.5163374 <-- SPRD
Still they are different.

With best wishes,
Loc