[Wannier] Symmetry-adapted Wannierization aborts
Seonghoon Jang
jss2142 at gmail.com
Sun Jun 11 11:09:14 CEST 2017
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
==========================
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