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Dear all,<br>
<br>
I am trying to run QE combined with Wannier90 and the following
error can be read from pw2wan.out:<br>
<br>
<small> Something wrong! <br>
k-point 3 is wrong<br>
</small><br>
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.<br>
Below, there is part of my scf-calculation input and output from
where I copied the list of k-points.<br>
<br>
I would appreciate if anyone can point which is wrong.<br>
<br>
Cheers,<br>
<br>
Pedro<br>
<br>
<small>##h2o.scf##################################<br>
&control<br>
calculation='relax',<br>
restart_mode='from_scratch',<br>
pseudo_dir='/home/pedro/Documentos/espresso-5.0/pseudo',<br>
outdir='/home/pedro/Documentos/espresso-5.0/exec1',<br>
prefix='h2o',<br>
tprnfor = .true.,<br>
nstep = 500,<br>
forc_conv_thr = 1.9e-4,<br>
tefield=.true.<br>
dipfield=.true.<br>
/<br>
&system<br>
ibrav = 0, <br>
nat = 3, ntyp = 2,<br>
ecutwfc = 70.0, ecutrho = 700.0,<br>
edir=3<br>
eamp=0.D0<br>
eopreg=0.1<br>
emaxpos=0.5<br>
/<br>
&electrons<br>
electron_maxstep = 500,<br>
/<br>
&ions<br>
/<br>
ATOMIC_SPECIES<br>
H 1.00790 H.blyp-van_ak.UPF<br>
O 15.9994 O.blyp-van_ak.UPF<br>
ATOMIC_POSITIONS angstrom<br>
O 0.0 0.0 0.0<br>
H 0.77 0.0 0.62<br>
H -0.77 0.0 0.62<br>
CELL_PARAMETERS angstrom<br>
10.6 0.00 0.00<br>
0.00 10.6 0.00<br>
0.00 0.00 10.6<br>
K_POINTS automatic<br>
2 2 2 0 0 0<br>
########################################<br>
##scf.out##################################<br>
Cartesian axes<br>
<br>
site n. atom positions (alat units)<br>
1 O tau( 1) = ( 0.0000000 0.0000000
0.0000000 )<br>
2 H tau( 2) = ( 0.0726415 0.0000000
0.0584906 )<br>
3 H tau( 3) = ( -0.0726415 0.0000000
0.0584906 )<br>
<br>
number of k points= 8<br>
cart. coord. in units 2pi/alat<br>
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk =
0.2500000<br>
k( 2) = ( 0.0000000 0.0000000 -0.5000000), wk =
0.2500000<br>
k( 3) = ( 0.0000000 -0.5000000 0.0000000), wk =
0.2500000<br>
k( 4) = ( 0.0000000 -0.5000000 -0.5000000), wk =
0.2500000<br>
k( 5) = ( -0.5000000 0.0000000 0.0000000), wk =
0.2500000<br>
k( 6) = ( -0.5000000 0.0000000 -0.5000000), wk =
0.2500000<br>
k( 7) = ( -0.5000000 -0.5000000 0.0000000), wk =
0.2500000<br>
k( 8) = ( -0.5000000 -0.5000000 -0.5000000), wk =
0.2500000<br>
<br>
Dense grid: 2513893 G-vectors FFT dimensions: ( 180,
180, 180)<br>
<br>
Smooth grid: 635755 G-vectors FFT dimensions: ( 108,
108, 108)<br>
#########################################<br>
##h2o.nnkp#################################<br>
begin kpoints<br>
8<br>
0.00000000 0.00000000 0.00000000<br>
0.00000000 0.00000000 -0.50000000<br>
0.00000000 -0.50000000 0.00000000<br>
0.00000000 -0.50000000 -0.50000000<br>
-0.50000000 0.00000000 0.00000000<br>
-0.50000000 0.00000000 -0.50000000<br>
-0.50000000 -0.50000000 0.00000000<br>
-0.50000000 -0.50000000 -0.50000000<br>
end kpoints<br>
<br>
begin projections<br>
4<br>
0.99756 0.56682 0.96592 0 1 1<br>
0.0000000 0.0000000 1.0000000 1.0000000 0.0000000
0.0000000 1.00<br>
0.74793 0.36739 0.48064 0 1 1<br>
0.0000000 0.0000000 1.0000000 1.0000000 0.0000000
0.0000000 1.00<br>
0.07375 0.00536 0.34708 0 1 1<br>
0.0000000 0.0000000 1.0000000 1.0000000 0.0000000
0.0000000 1.00<br>
0.34224 0.21795 0.13316 0 1 1<br>
0.0000000 0.0000000 1.0000000 1.0000000 0.0000000
0.0000000 1.00<br>
end projections<br>
<br>
begin nnkpts<br>
6<br>
1 2 0 0 0<br>
1 3 0 0 0<br>
1 5 0 0 0<br>
1 5 1 0 0<br>
1 3 0 1 0<br>
1 2 0 0 1<br>
2 1 0 0 0<br>
2 4 0 0 0<br>
2 6 0 0 0<br>
2 6 1 0 0<br>
2 4 0 1 0<br>
2 1 0 0 -1<br>
3 1 0 0 0<br>
3 4 0 0 0<br>
3 7 0 0 0<br>
3 7 1 0 0<br>
3 4 0 0 1<br>
3 1 0 -1 0<br>
4 2 0 0 0<br>
4 3 0 0 0<br>
4 8 0 0 0<br>
4 8 1 0 0<br>
4 3 0 0 -1<br>
4 2 0 -1 0<br>
5 1 0 0 0<br>
5 6 0 0 0<br>
5 7 0 0 0<br>
5 7 0 1 0<br>
5 6 0 0 1<br>
5 1 -1 0 0<br>
6 2 0 0 0<br>
6 5 0 0 0<br>
6 8 0 0 0<br>
6 8 0 1 0<br>
6 5 0 0 -1<br>
6 2 -1 0 0<br>
7 3 0 0 0<br>
7 5 0 0 0<br>
7 8 0 0 0<br>
7 8 0 0 1<br>
7 5 0 -1 0<br>
7 3 -1 0 0<br>
8 4 0 0 0<br>
8 6 0 0 0<br>
8 7 0 0 0<br>
8 7 0 0 -1<br>
8 6 0 -1 0<br>
8 4 -1 0 0<br>
end nnkpts<br>
########################################<br>
##pw2wan.out###############################<br>
-----------------<br>
*** Reading nnkp <br>
-----------------<br>
<br>
Checking info from wannier.nnkp file<br>
<br>
- Real lattice is ok<br>
- Reciprocal lattice is ok<br>
Something wrong! <br>
k-point 3 is wrong<br>
0.0000000000000000 -0.50000000000000000
0.0000000000000000 <br>
0.0000000000000000 -0.50000000000000000
-0.50000000000000000 <br>
######################################### </small><br>
<br>
<pre class="moz-signature" cols="72">--
Pedro Moreira
IFGW - Unicamp - Brazil</pre>
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