[Wannier] k-point is wrong
Jonathan Yates
jonathan.yates at materials.ox.ac.uk
Thu Jul 5 23:32:00 CEST 2012
Pedro,
It looks like you are letting pwscf generate the kpoint mesh itself in the nscf calculation. While this approach could work, it is easy to make mistakes...
We provided a script called kmesh.pl in the utilities directory. This can generate the kpoints in W90 and pwscf format.
There are lots of working examples in the W90 tutorial. A useful strategy is to find a similar one that works, and try to spot what is different in your non-working one.
Jonathan
On 5 Jul 2012, at 22:14, Pedro Augusto F. P. Moreira wrote:
> 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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