[Wannier] k-point is wrong
Pedro Augusto F. P. Moreira
pmoreira at ifi.unicamp.br
Fri Jul 6 15:47:03 CEST 2012
Thanks Jonathan for his hint (kmesh.pl) and Giovanni for his suggestion.
Pedro
Em 05-07-2012 18:32, Jonathan Yates escreveu:
> 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
>> _______________________________________________
>> Wannier mailing list
>> Wannier at quantum-espresso.org
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--
Pedro Moreira
IFGW - Unicamp - Brazil
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