[Wannier] k-point is wrong
Pedro Augusto F. P. Moreira
pmoreira at ifi.unicamp.br
Thu Jul 5 23:14:18 CEST 2012
Dear all,
I am trying to run QE combined with Wannier90 and the following error
can be read from pw2wan.out:
Something wrong!
k-point 3 is wrong
As I understood, my third k-point would be wrong. The wannier.nnkp seems
to me correct, but I cannot see any mistake. The list of k-points seems
to be complete and no mistyping.
Below, there is part of my scf-calculation input and output from where I
copied the list of k-points.
I would appreciate if anyone can point which is wrong.
Cheers,
Pedro
##h2o.scf##################################
&control
calculation='relax',
restart_mode='from_scratch',
pseudo_dir='/home/pedro/Documentos/espresso-5.0/pseudo',
outdir='/home/pedro/Documentos/espresso-5.0/exec1',
prefix='h2o',
tprnfor = .true.,
nstep = 500,
forc_conv_thr = 1.9e-4,
tefield=.true.
dipfield=.true.
/
&system
ibrav = 0,
nat = 3, ntyp = 2,
ecutwfc = 70.0, ecutrho = 700.0,
edir=3
eamp=0.D0
eopreg=0.1
emaxpos=0.5
/
&electrons
electron_maxstep = 500,
/
&ions
/
ATOMIC_SPECIES
H 1.00790 H.blyp-van_ak.UPF
O 15.9994 O.blyp-van_ak.UPF
ATOMIC_POSITIONS angstrom
O 0.0 0.0 0.0
H 0.77 0.0 0.62
H -0.77 0.0 0.62
CELL_PARAMETERS angstrom
10.6 0.00 0.00
0.00 10.6 0.00
0.00 0.00 10.6
K_POINTS automatic
2 2 2 0 0 0
########################################
##scf.out##################################
Cartesian axes
site n. atom positions (alat units)
1 O tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 H tau( 2) = ( 0.0726415 0.0000000 0.0584906 )
3 H tau( 3) = ( -0.0726415 0.0000000 0.0584906 )
number of k points= 8
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
k( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.2500000
k( 3) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.2500000
k( 4) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.2500000
k( 5) = ( -0.5000000 0.0000000 0.0000000), wk = 0.2500000
k( 6) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.2500000
k( 7) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.2500000
k( 8) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.2500000
Dense grid: 2513893 G-vectors FFT dimensions: ( 180, 180, 180)
Smooth grid: 635755 G-vectors FFT dimensions: ( 108, 108, 108)
#########################################
##h2o.nnkp#################################
begin kpoints
8
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 -0.50000000
0.00000000 -0.50000000 0.00000000
0.00000000 -0.50000000 -0.50000000
-0.50000000 0.00000000 0.00000000
-0.50000000 0.00000000 -0.50000000
-0.50000000 -0.50000000 0.00000000
-0.50000000 -0.50000000 -0.50000000
end kpoints
begin projections
4
0.99756 0.56682 0.96592 0 1 1
0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000
1.00
0.74793 0.36739 0.48064 0 1 1
0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000
1.00
0.07375 0.00536 0.34708 0 1 1
0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000
1.00
0.34224 0.21795 0.13316 0 1 1
0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000
1.00
end projections
begin nnkpts
6
1 2 0 0 0
1 3 0 0 0
1 5 0 0 0
1 5 1 0 0
1 3 0 1 0
1 2 0 0 1
2 1 0 0 0
2 4 0 0 0
2 6 0 0 0
2 6 1 0 0
2 4 0 1 0
2 1 0 0 -1
3 1 0 0 0
3 4 0 0 0
3 7 0 0 0
3 7 1 0 0
3 4 0 0 1
3 1 0 -1 0
4 2 0 0 0
4 3 0 0 0
4 8 0 0 0
4 8 1 0 0
4 3 0 0 -1
4 2 0 -1 0
5 1 0 0 0
5 6 0 0 0
5 7 0 0 0
5 7 0 1 0
5 6 0 0 1
5 1 -1 0 0
6 2 0 0 0
6 5 0 0 0
6 8 0 0 0
6 8 0 1 0
6 5 0 0 -1
6 2 -1 0 0
7 3 0 0 0
7 5 0 0 0
7 8 0 0 0
7 8 0 0 1
7 5 0 -1 0
7 3 -1 0 0
8 4 0 0 0
8 6 0 0 0
8 7 0 0 0
8 7 0 0 -1
8 6 0 -1 0
8 4 -1 0 0
end nnkpts
########################################
##pw2wan.out###############################
-----------------
*** Reading nnkp
-----------------
Checking info from wannier.nnkp file
- Real lattice is ok
- Reciprocal lattice is ok
Something wrong!
k-point 3 is wrong
0.0000000000000000 -0.50000000000000000 0.0000000000000000
0.0000000000000000 -0.50000000000000000 -0.50000000000000000
#########################################
--
Pedro Moreira
IFGW - Unicamp - Brazil
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