[Wannier] Symmetry-adapted Wannierization aborts
Seonghoon Jang
jss2142 at gmail.com
Mon Jun 12 14:39:19 CEST 2017
Dear all,
Thanks to help from Dr. AlMutairi and Dr. Paulatto, the example was
performed clearly with the revised pw2wannier90.f90.
There's no problem now.
But now I got stuck with the new error msg in the symmetry-adapted
pw2wannier90 calculation for my own project.
I am currently working on double perovskite where Ce's form like FCC.
When I perform pw2wannier90.x, it shows like
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line
Source
pw2wannier90.x 00000000009A9A4D Unknown Unknown Unknown
pw2wannier90.x 00000000009A78E7 Unknown Unknown Unknown
pw2wannier90.x 0000000000949FE4 Unknown Unknown Unknown
pw2wannier90.x 0000000000949DF6 Unknown Unknown Unknown
pw2wannier90.x 00000000008D2AF6 Unknown Unknown Unknown
pw2wannier90.x 00000000008D9B00 Unknown Unknown Unknown
Unknown 00002AAAAE20E850 Unknown Unknown Unknown
pw2wannier90.x 0000000000412CF3 compute_dmn_ 1718
pw2wannier90.f90
pw2wannier90.x 0000000000406E1D MAIN__ 270
pw2wannier90.f90
pw2wannier90.x 000000000040654E Unknown Unknown Unknown
libc.so.6 00002AAAAE43AC36 Unknown Unknown Unknown
pw2wannier90.x 00000000004063E9 Unknown Unknown Unknown
Is it just due to poor selection of symmetry operator?
Here I put wannier90 input, symmetry input, pw2wannier90 input, &
pw2wannier90 output.
[wannier90 input]
num_bands = 100
num_wann = 100
exclude_bands : 1-28,129-280
wannier_plot_list : 1-7,22-28,29-31,35-37,38-40,41-43
dis_win_min = -20
dis_win_max = 20
dis_froz_min = -20
dis_froz_max = 20
begin projections
Ce:l=3,mr=1,2,3,4,5,6,7
O:px,py,pz
end projections
use_ws_distance = .true.
site_symmetry = .true.
write_hr = .true.
bands_plot = .true.
wannier_plot = .true.
begin kpoint_path
G 0.00000 0.00000 0.00000 X 0.00000 1.00000 0.00000
X 0.00000 1.00000 0.00000 W 0.50000 1.00000 0.00000
W 0.50000 1.00000 0.00000 L 0.50000 0.50000 0.50000
L 0.50000 0.50000 0.50000 G 0.00000 0.00000 0.00000
end kpoint_path
begin unit_cell_cart
ang
9.000000000 0.000000000 0.000000000
0.000000000 9.000000000 0.000000000
0.000000000 0.000000000 9.000000000
end unit_cell_cart
begin atoms_frac
Ba 0.250000000 0.250000000 0.250000000
Ba 0.250000000 0.250000000 0.750000000
Ba 0.250000000 0.750000000 0.250000000
Ba 0.250000000 0.750000000 0.750000000
Ba 0.750000000 0.250000000 0.250000000
Ba 0.750000000 0.250000000 0.750000000
Ba 0.750000000 0.750000000 0.250000000
Ba 0.750000000 0.750000000 0.750000000
Ce 0.000000000 0.000000000 0.000000000
Ce 0.000000000 0.500000000 0.500000000
Ce 0.500000000 0.000000000 0.500000000
Ce 0.500000000 0.500000000 0.000000000
Sb 0.000000000 0.000000000 0.500000000
Sb 0.000000000 0.500000000 0.000000000
Sb 0.500000000 0.000000000 0.000000000
Sb 0.500000000 0.500000000 0.500000000
O 0.000000000 0.250000000 0.000000000
O 0.000000000 0.750000000 0.000000000
O 0.250000000 0.000000000 0.000000000
O 0.250000000 0.500000000 0.000000000
O 0.500000000 0.250000000 0.000000000
O 0.500000000 0.750000000 0.000000000
O 0.750000000 0.000000000 0.000000000
O 0.750000000 0.500000000 0.000000000
O 0.000000000 0.000000000 0.250000000
O 0.000000000 0.500000000 0.250000000
O 0.500000000 0.000000000 0.250000000
O 0.500000000 0.500000000 0.250000000
O 0.000000000 0.250000000 0.500000000
O 0.000000000 0.750000000 0.500000000
O 0.250000000 0.000000000 0.500000000
O 0.250000000 0.500000000 0.500000000
O 0.500000000 0.250000000 0.500000000
O 0.500000000 0.750000000 0.500000000
O 0.750000000 0.000000000 0.500000000
O 0.750000000 0.500000000 0.500000000
O 0.000000000 0.000000000 0.750000000
O 0.000000000 0.500000000 0.750000000
O 0.500000000 0.000000000 0.750000000
O 0.500000000 0.500000000 0.750000000
end atoms_frac
mp_grid = 4 4 4
begin kpoints
0.000000000 0.000000000 0.000000000 0.015625000
0.000000000 0.000000000 0.250000000 0.015625000
0.000000000 0.000000000 0.500000000 0.015625000
0.000000000 0.000000000 0.750000000 0.015625000
0.000000000 0.250000000 0.000000000 0.015625000
0.000000000 0.250000000 0.250000000 0.015625000
0.000000000 0.250000000 0.500000000 0.015625000
0.000000000 0.250000000 0.750000000 0.015625000
0.000000000 0.500000000 0.000000000 0.015625000
0.000000000 0.500000000 0.250000000 0.015625000
0.000000000 0.500000000 0.500000000 0.015625000
0.000000000 0.500000000 0.750000000 0.015625000
0.000000000 0.750000000 0.000000000 0.015625000
0.000000000 0.750000000 0.250000000 0.015625000
0.000000000 0.750000000 0.500000000 0.015625000
0.000000000 0.750000000 0.750000000 0.015625000
0.250000000 0.000000000 0.000000000 0.015625000
0.250000000 0.000000000 0.250000000 0.015625000
0.250000000 0.000000000 0.500000000 0.015625000
0.250000000 0.000000000 0.750000000 0.015625000
0.250000000 0.250000000 0.000000000 0.015625000
0.250000000 0.250000000 0.250000000 0.015625000
0.250000000 0.250000000 0.500000000 0.015625000
0.250000000 0.250000000 0.750000000 0.015625000
0.250000000 0.500000000 0.000000000 0.015625000
0.250000000 0.500000000 0.250000000 0.015625000
0.250000000 0.500000000 0.500000000 0.015625000
0.250000000 0.500000000 0.750000000 0.015625000
0.250000000 0.750000000 0.000000000 0.015625000
0.250000000 0.750000000 0.250000000 0.015625000
0.250000000 0.750000000 0.500000000 0.015625000
0.250000000 0.750000000 0.750000000 0.015625000
0.500000000 0.000000000 0.000000000 0.015625000
0.500000000 0.000000000 0.250000000 0.015625000
0.500000000 0.000000000 0.500000000 0.015625000
0.500000000 0.000000000 0.750000000 0.015625000
0.500000000 0.250000000 0.000000000 0.015625000
0.500000000 0.250000000 0.250000000 0.015625000
0.500000000 0.250000000 0.500000000 0.015625000
0.500000000 0.250000000 0.750000000 0.015625000
0.500000000 0.500000000 0.000000000 0.015625000
0.500000000 0.500000000 0.250000000 0.015625000
0.500000000 0.500000000 0.500000000 0.015625000
0.500000000 0.500000000 0.750000000 0.015625000
0.500000000 0.750000000 0.000000000 0.015625000
0.500000000 0.750000000 0.250000000 0.015625000
0.500000000 0.750000000 0.500000000 0.015625000
0.500000000 0.750000000 0.750000000 0.015625000
0.750000000 0.000000000 0.000000000 0.015625000
0.750000000 0.000000000 0.250000000 0.015625000
0.750000000 0.000000000 0.500000000 0.015625000
0.750000000 0.000000000 0.750000000 0.015625000
0.750000000 0.250000000 0.000000000 0.015625000
0.750000000 0.250000000 0.250000000 0.015625000
0.750000000 0.250000000 0.500000000 0.015625000
0.750000000 0.250000000 0.750000000 0.015625000
0.750000000 0.500000000 0.000000000 0.015625000
0.750000000 0.500000000 0.250000000 0.015625000
0.750000000 0.500000000 0.500000000 0.015625000
0.750000000 0.500000000 0.750000000 0.015625000
0.750000000 0.750000000 0.000000000 0.015625000
0.750000000 0.750000000 0.250000000 0.015625000
0.750000000 0.750000000 0.500000000 0.015625000
0.750000000 0.750000000 0.750000000 0.015625000
end kpoints
[symmetry input]
4
1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
0.000000000000000E+00 1.000000000000000E+00 0.000000000000000E+00
0.000000000000000E+00 0.000000000000000E+00 1.000000000000000E+00
0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
0.000000000000000E+00 1.000000000000000E+00 0.000000000000000E+00
0.000000000000000E+00 0.000000000000000E+00 1.000000000000000E+00
0.5000000000000000E+00 0.500000000000000E+00 0.000000000000000E+00
1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
0.000000000000000E+00 1.000000000000000E+00 0.000000000000000E+00
0.000000000000000E+00 0.000000000000000E+00 1.000000000000000E+00
0.5000000000000000E+00 0.000000000000000E+00 0.500000000000000E+00
1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
0.000000000000000E+00 1.000000000000000E+00 0.000000000000000E+00
0.000000000000000E+00 0.000000000000000E+00 1.000000000000000E+00
0.0000000000000000E+00 0.500000000000000E+00 0.500000000000000E+00
[pw2wannier90 input]
&inputpp
outdir = './output/'
prefix = 'bcso_fm-3m_ggau0'
seedname = 'bcso_fm-3m_ggau0'
spin_component = 'none'
write_mmn = .true.
write_amn = .true.
write_unk = .true.
write_dmn = .true.
read_sym = .true.
/
[p2wannier90 output]
Program PW2WANNIER v.6.1 (svn rev. 13369) starts on 12Jun2017 at 20:40:14
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Serial version
Reading nscf_save data
Reading data from directory:
./output/bcso_fm-3m_ggau0.save
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
IMPORTANT: XC functional enforced from input :
Exchange-correlation = PBE ( 1 4 3 4 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
file Ba.pbe-mt_fhi.UPF: wavefunction(s) 6p 5d 4f renormalized
file Ce.pbe-mt_fhi.UPF: wavefunction(s) 6p renormalized
file Sb.pbe-mt_fhi.UPF: wavefunction(s) 5d 4f renormalized
file O.pbe-mt_fhi.UPF: wavefunction(s) 4f renormalized
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 18441 7385 2053 1880009 475489 69599
Spin CASE ( default = unpolarized )
Wannier mode is: standalone
-----------------
*** Reading nnkp
-----------------
Checking info from wannier.nnkp file
- Real lattice is ok
- Reciprocal lattice is ok
- K-points are ok
- Number of wannier functions is ok (100)
- All guiding functions are given
Projections:
0.000000 0.000000 0.000000 3 1 1 1.000000
0.000000 0.000000 0.000000 3 2 1 1.000000
0.000000 0.000000 0.000000 3 3 1 1.000000
0.000000 0.000000 0.000000 3 4 1 1.000000
0.000000 0.000000 0.000000 3 5 1 1.000000
0.000000 0.000000 0.000000 3 6 1 1.000000
0.000000 0.000000 0.000000 3 7 1 1.000000
0.000000 0.500000 0.500000 3 1 1 1.000000
0.000000 0.500000 0.500000 3 2 1 1.000000
0.000000 0.500000 0.500000 3 3 1 1.000000
0.000000 0.500000 0.500000 3 4 1 1.000000
0.000000 0.500000 0.500000 3 5 1 1.000000
0.000000 0.500000 0.500000 3 6 1 1.000000
0.000000 0.500000 0.500000 3 7 1 1.000000
0.500000 0.000000 0.500000 3 1 1 1.000000
0.500000 0.000000 0.500000 3 2 1 1.000000
0.500000 0.000000 0.500000 3 3 1 1.000000
0.500000 0.000000 0.500000 3 4 1 1.000000
0.500000 0.000000 0.500000 3 5 1 1.000000
0.500000 0.000000 0.500000 3 6 1 1.000000
0.500000 0.000000 0.500000 3 7 1 1.000000
0.500000 0.500000 0.000000 3 1 1 1.000000
0.500000 0.500000 0.000000 3 2 1 1.000000
0.500000 0.500000 0.000000 3 3 1 1.000000
0.500000 0.500000 0.000000 3 4 1 1.000000
0.500000 0.500000 0.000000 3 5 1 1.000000
0.500000 0.500000 0.000000 3 6 1 1.000000
0.500000 0.500000 0.000000 3 7 1 1.000000
0.000000 0.250000 0.000000 1 1 1 1.000000
0.000000 0.250000 0.000000 1 2 1 1.000000
0.000000 0.250000 0.000000 1 3 1 1.000000
0.000000 0.750000 0.000000 1 1 1 1.000000
0.000000 0.750000 0.000000 1 2 1 1.000000
0.000000 0.750000 0.000000 1 3 1 1.000000
0.250000 0.000000 0.000000 1 1 1 1.000000
0.250000 0.000000 0.000000 1 2 1 1.000000
0.250000 0.000000 0.000000 1 3 1 1.000000
0.250000 0.500000 0.000000 1 1 1 1.000000
0.250000 0.500000 0.000000 1 2 1 1.000000
0.250000 0.500000 0.000000 1 3 1 1.000000
0.500000 0.250000 0.000000 1 1 1 1.000000
0.500000 0.250000 0.000000 1 2 1 1.000000
0.500000 0.250000 0.000000 1 3 1 1.000000
0.500000 0.750000 0.000000 1 1 1 1.000000
0.500000 0.750000 0.000000 1 2 1 1.000000
0.500000 0.750000 0.000000 1 3 1 1.000000
0.750000 0.000000 0.000000 1 1 1 1.000000
0.750000 0.000000 0.000000 1 2 1 1.000000
0.750000 0.000000 0.000000 1 3 1 1.000000
0.750000 0.500000 0.000000 1 1 1 1.000000
0.750000 0.500000 0.000000 1 2 1 1.000000
0.750000 0.500000 0.000000 1 3 1 1.000000
0.000000 0.000000 0.250000 1 1 1 1.000000
0.000000 0.000000 0.250000 1 2 1 1.000000
0.000000 0.000000 0.250000 1 3 1 1.000000
0.000000 0.500000 0.250000 1 1 1 1.000000
0.000000 0.500000 0.250000 1 2 1 1.000000
0.000000 0.500000 0.250000 1 3 1 1.000000
0.500000 0.000000 0.250000 1 1 1 1.000000
0.500000 0.000000 0.250000 1 2 1 1.000000
0.500000 0.000000 0.250000 1 3 1 1.000000
0.500000 0.500000 0.250000 1 1 1 1.000000
0.500000 0.500000 0.250000 1 2 1 1.000000
0.500000 0.500000 0.250000 1 3 1 1.000000
0.000000 0.250000 0.500000 1 1 1 1.000000
0.000000 0.250000 0.500000 1 2 1 1.000000
0.000000 0.250000 0.500000 1 3 1 1.000000
0.000000 0.750000 0.500000 1 1 1 1.000000
0.000000 0.750000 0.500000 1 2 1 1.000000
0.000000 0.750000 0.500000 1 3 1 1.000000
0.250000 0.000000 0.500000 1 1 1 1.000000
0.250000 0.000000 0.500000 1 2 1 1.000000
0.250000 0.000000 0.500000 1 3 1 1.000000
0.250000 0.500000 0.500000 1 1 1 1.000000
0.250000 0.500000 0.500000 1 2 1 1.000000
0.250000 0.500000 0.500000 1 3 1 1.000000
0.500000 0.250000 0.500000 1 1 1 1.000000
0.500000 0.250000 0.500000 1 2 1 1.000000
0.500000 0.250000 0.500000 1 3 1 1.000000
0.500000 0.750000 0.500000 1 1 1 1.000000
0.500000 0.750000 0.500000 1 2 1 1.000000
0.500000 0.750000 0.500000 1 3 1 1.000000
0.750000 0.000000 0.500000 1 1 1 1.000000
0.750000 0.000000 0.500000 1 2 1 1.000000
0.750000 0.000000 0.500000 1 3 1 1.000000
0.750000 0.500000 0.500000 1 1 1 1.000000
0.750000 0.500000 0.500000 1 2 1 1.000000
0.750000 0.500000 0.500000 1 3 1 1.000000
0.000000 0.000000 0.750000 1 1 1 1.000000
0.000000 0.000000 0.750000 1 2 1 1.000000
0.000000 0.000000 0.750000 1 3 1 1.000000
0.000000 0.500000 0.750000 1 1 1 1.000000
0.000000 0.500000 0.750000 1 2 1 1.000000
0.000000 0.500000 0.750000 1 3 1 1.000000
0.500000 0.000000 0.750000 1 1 1 1.000000
0.500000 0.000000 0.750000 1 2 1 1.000000
0.500000 0.000000 0.750000 1 3 1 1.000000
0.500000 0.500000 0.750000 1 1 1 1.000000
0.500000 0.500000 0.750000 1 2 1 1.000000
0.500000 0.500000 0.750000 1 3 1 1.000000
Reading data about k-point neighbours
All neighbours are found
Opening pp-files
----------------
*** Compute DMN
----------------
Reading symmetry from file bcso_fm-3m_ggau0.sym
Number of symmetry operators = 4
1-th symmetry operators is
1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
0.0000000 0.0000000 0.0000000
2-th symmetry operators is
1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
0.5000000 0.5000000 0.0000000
3-th symmetry operators is
1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
0.5000000 0.0000000 0.5000000
4-th symmetry operators is
1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
0.0000000 0.5000000 0.5000000
DMN(d_matrix_wann): nir = 64
1 2 3 4 5 6 7 8 9 10
11 12 13 14 15 16 17 18 19 20
21 22 23 24 25 26 27 28 29 30
31 32 33 34 35 36 37 38 39 40
41 42 43 44 45 46 47 48 49 50
51 52 53 54 55 56 57 58 59 60
61 62 63 64
DMN(d_matrix_wann) calculated
DMN(d_matrix_band): nir = 64
1
Sincerely,
Seong-Hoon Jang
On Mon, Jun 12, 2017 at 7:22 AM, <a3almuta at uwaterloo.ca> wrote:
> Hello S. Jang,
>
> I have faced similar issue before. I fixed it by changing the lines 1704 to
> 1710 from the pw2wannier90 from:
>
>
> -----
>
> ! gather among all the CPUs
> CALL gather_grid(dffts, psic, temppsic_all)
> ! apply rotation
> !psic_all(1:nxxs) = temppsic_all(rir(1:nxxs,isym))
> psic_all(rir(1:nxxs,isym)) = temppsic_all(1:nxxs)
> ! scatter back a piece to each CPU
> CALL scatter_grid(dffts, psic_all, pic)
>
> -----
> to
>
> -----
>
> ! gather among all the CPUs
> !CALL gather_grid(dffts, psic, temppsic_all)
> ! apply rotation
> !psic_all(1:nxxs) = temppsic_all(rir(1:nxxs,isym))
> !psic_all(rir(1:nxxs,isym)) = temppsic_all(1:nxxs)
> psic(rir(1:nxxs,isym)) = psic(1:nxxs)
> ! scatter back a piece to each CPU
> !CALL scatter_grid(dffts, psic_all, pic)
>
>
> ----
>
> However, since I didn't need symmetry adapted model in my work I didn't
> check if it is the correct way to fix it. So I can't guarantee it is the
> correct fix for it.
>
> Best wishes,
>
> AbdulAziz AlMutairi
> Research assistant
> The department of Electrical and Computer Engineering
> University of Waterloo
>
>
>
> Quoting Seonghoon Jang <jss2142 at gmail.com>:
>
>> Dear all,
>>
>> When I performed "/wannier90-2.1.0/examples/example22/s_at_0.25", I
>> was encountered by the error msg "Error in routine gather_grid (1): do
>> not use in serial execution" (I attach he output file as below).
>> Other examples without read_symmetry work fine, but it never works.
>> Do you have any ideas what's going on? Maybe is it due to just poor
>> configuration when installing?
>>
>>
>> Program PW2WANNIER v.6.1 (svn rev. 13369) starts on 11Jun2017 at
>> 17:57:13
>>
>> This program is part of the open-source Quantum ESPRESSO suite
>> for quantum simulation of materials; please cite
>> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
>> URL http://www.quantum-espresso.org",
>> in publications or presentations arising from this work. More details
>> at
>> http://www.quantum-espresso.org/quote
>>
>> Serial version
>>
>> Reading nscf_save data
>>
>> Reading data from directory:
>> ./work/Cu.save
>>
>> Info: using nr1, nr2, nr3 values from input
>>
>> Info: using nr1, nr2, nr3 values from input
>>
>> IMPORTANT: XC functional enforced from input :
>> Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0)
>> Any further DFT definition will be discarded
>> Please, verify this is what you really want
>>
>> file Cu.pbe-dn-kjpaw_psl.0.2.UPF: wavefunction(s) 4S
>> 3D renormalized
>>
>> G-vector sticks info
>> --------------------
>> sticks: dense smooth PW G-vecs: dense smooth PW
>> Sum 241 223 85 2445 2229 531
>>
>>
>> Check: negative/imaginary core charge= -0.000250 0.000000
>>
>> Spin CASE ( default = unpolarized )
>>
>> Wannier mode is: standalone
>>
>> -----------------
>> *** Reading nnkp
>> -----------------
>>
>> Checking info from wannier.nnkp file
>>
>> - Real lattice is ok
>> - Reciprocal lattice is ok
>> - K-points are ok
>> - Number of wannier functions is ok ( 6)
>> - All guiding functions are given
>>
>> Projections:
>> -0.250000 0.250000 0.250000 0 1 1 1.000000
>> 0.000000 0.000000 0.000000 2 1 1 1.000000
>> 0.000000 0.000000 0.000000 2 2 1 1.000000
>> 0.000000 0.000000 0.000000 2 3 1 1.000000
>> 0.000000 0.000000 0.000000 2 4 1 1.000000
>> 0.000000 0.000000 0.000000 2 5 1 1.000000
>>
>> Reading data about k-point neighbours
>>
>> All neighbours are found
>>
>> Opening pp-files
>>
>>
>> ----------------
>> *** Compute DMN
>> ----------------
>>
>> Reading symmetry from file Cu.sym
>>
>> Input symmetry is different from crystal symmetry
>>
>> Number of symmetry operators = 24
>> 1-th symmetry operators is
>> 1.0000000 0.0000000 0.0000000
>> 0.0000000 1.0000000 0.0000000
>> 0.0000000 0.0000000 1.0000000
>> 0.0000000 0.0000000 0.0000000
>> 2-th symmetry operators is
>> -1.0000000 0.0000000 0.0000000
>> 0.0000000 -1.0000000 0.0000000
>> 0.0000000 0.0000000 1.0000000
>> 0.0000000 0.0000000 0.0000000
>> 3-th symmetry operators is
>> -1.0000000 0.0000000 0.0000000
>> 0.0000000 1.0000000 0.0000000
>> 0.0000000 0.0000000 -1.0000000
>> 0.0000000 0.0000000 0.0000000
>> 4-th symmetry operators is
>> 1.0000000 0.0000000 0.0000000
>> 0.0000000 -1.0000000 0.0000000
>> 0.0000000 0.0000000 -1.0000000
>> 0.0000000 0.0000000 0.0000000
>> 5-th symmetry operators is
>> 0.0000000 0.0000000 1.0000000
>> 1.0000000 0.0000000 0.0000000
>> 0.0000000 1.0000000 0.0000000
>> 0.0000000 0.0000000 0.0000000
>> 6-th symmetry operators is
>> 0.0000000 0.0000000 -1.0000000
>> -1.0000000 0.0000000 0.0000000
>> 0.0000000 1.0000000 0.0000000
>> 0.0000000 0.0000000 0.0000000
>> 7-th symmetry operators is
>> 0.0000000 0.0000000 -1.0000000
>> 1.0000000 0.0000000 0.0000000
>> 0.0000000 -1.0000000 0.0000000
>> 0.0000000 0.0000000 0.0000000
>> 8-th symmetry operators is
>> 0.0000000 0.0000000 1.0000000
>> -1.0000000 0.0000000 0.0000000
>> 0.0000000 -1.0000000 0.0000000
>> 0.0000000 0.0000000 0.0000000
>> 9-th symmetry operators is
>> 0.0000000 1.0000000 0.0000000
>> 0.0000000 0.0000000 1.0000000
>> 1.0000000 0.0000000 0.0000000
>> 0.0000000 0.0000000 0.0000000
>> 10-th symmetry operators is
>> 0.0000000 -1.0000000 0.0000000
>> 0.0000000 0.0000000 -1.0000000
>> 1.0000000 0.0000000 0.0000000
>> 0.0000000 0.0000000 0.0000000
>> 11-th symmetry operators is
>> 0.0000000 -1.0000000 0.0000000
>> 0.0000000 0.0000000 1.0000000
>> -1.0000000 0.0000000 0.0000000
>> 0.0000000 0.0000000 0.0000000
>> 12-th symmetry operators is
>> 0.0000000 1.0000000 0.0000000
>> 0.0000000 0.0000000 -1.0000000
>> -1.0000000 0.0000000 0.0000000
>> 0.0000000 0.0000000 0.0000000
>> 13-th symmetry operators is
>> 0.0000000 -1.0000000 0.0000000
>> -1.0000000 0.0000000 0.0000000
>> 0.0000000 0.0000000 1.0000000
>> 0.0000000 0.0000000 0.0000000
>> 14-th symmetry operators is
>> 0.0000000 1.0000000 0.0000000
>> 1.0000000 0.0000000 0.0000000
>> 0.0000000 0.0000000 1.0000000
>> 0.0000000 0.0000000 0.0000000
>> 15-th symmetry operators is
>> 0.0000000 1.0000000 0.0000000
>> -1.0000000 0.0000000 0.0000000
>> 0.0000000 0.0000000 -1.0000000
>> 0.0000000 0.0000000 0.0000000
>> 16-th symmetry operators is
>> 0.0000000 -1.0000000 0.0000000
>> 1.0000000 0.0000000 0.0000000
>> 0.0000000 0.0000000 -1.0000000
>> 0.0000000 0.0000000 0.0000000
>> 17-th symmetry operators is
>> 0.0000000 0.0000000 -1.0000000
>> 0.0000000 1.0000000 0.0000000
>> -1.0000000 0.0000000 0.0000000
>> 0.0000000 0.0000000 0.0000000
>> 18-th symmetry operators is
>> 0.0000000 0.0000000 1.0000000
>> 0.0000000 1.0000000 0.0000000
>> 1.0000000 0.0000000 0.0000000
>> 0.0000000 0.0000000 0.0000000
>> 19-th symmetry operators is
>> 0.0000000 0.0000000 1.0000000
>> 0.0000000 -1.0000000 0.0000000
>> -1.0000000 0.0000000 0.0000000
>> 0.0000000 0.0000000 0.0000000
>> 20-th symmetry operators is
>> 0.0000000 0.0000000 -1.0000000
>> 0.0000000 -1.0000000 0.0000000
>> 1.0000000 0.0000000 0.0000000
>> 0.0000000 0.0000000 0.0000000
>> 21-th symmetry operators is
>> 1.0000000 0.0000000 0.0000000
>> 0.0000000 0.0000000 -1.0000000
>> 0.0000000 -1.0000000 0.0000000
>> 0.0000000 0.0000000 0.0000000
>> 22-th symmetry operators is
>> 1.0000000 0.0000000 0.0000000
>> 0.0000000 0.0000000 1.0000000
>> 0.0000000 1.0000000 0.0000000
>> 0.0000000 0.0000000 0.0000000
>> 23-th symmetry operators is
>> -1.0000000 0.0000000 0.0000000
>> 0.0000000 0.0000000 1.0000000
>> 0.0000000 -1.0000000 0.0000000
>> 0.0000000 0.0000000 0.0000000
>> 24-th symmetry operators is
>> -1.0000000 0.0000000 0.0000000
>> 0.0000000 0.0000000 -1.0000000
>> 0.0000000 1.0000000 0.0000000
>> 0.0000000 0.0000000 0.0000000
>>
>>
>> DMN(d_matrix_wann): nir = 10
>> 1 2 3 4 5 6 7 8 9
>> 10
>> DMN(d_matrix_wann) calculated
>>
>>
>> DMN(d_matrix_band): nir = 10
>> 1
>>
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>> Error in routine gather_grid (1):
>> do not use in serial execution
>>
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>
>> stopping ..
>>
>>
>>
>>
>>
>> Sincerely,
>> Seong-Hoon Jang
>>
>> ==========================
>> Seong-Hoon Jang
>> Research Student
>>
>> Motome Group,
>> Department of Applied Physics,
>> University of Tokyo, Hongo 7-3-1,
>> Bunkyo-ku, Tokyo 113-8656, JAPAN
>> TEL?+81-70-2193-3176
>> ==========================
>> _______________________________________________
>> Wannier mailing list
>> Wannier at quantum-espresso.org
>> http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier
>>
>
>
>
>
More information about the Wannier
mailing list