[Pw_forum] repeated k-points in a phonon calculation
stefano de gironcoli
degironc at sissa.it
Tue Jul 12 19:22:56 CEST 2016
for a phonon calculation at a given q vector the PHONON code needs
wavefunctions at a set of k and at the corresponding k+q... the former
are used to sample the BZ (they have a weight associated to them) the
latter are used to orthogonalize the perturbed wavefunction to the
valence band (no need of a weight for them).
Even if some of the k and k+q coincide it's simpler to recalculate them.
compared to all the rest their cost is negligible.
stefano
On 12/07/2016 19:15, Eduardo Menendez wrote:
> Dear fellows,
> I would like to know if it is normal to have reapeated k-points in a
> phonon calculation with PHONON code, or if it other wise a problem
> with my compilation.
> I see duplicated k-points in the list, and I also see many points with
> zero weight.
> For example, points 1 and 28 are the same, one with weight, and the
> other with 0 weigh. point 2 is repeated at 53, etc. The k-points
> grid was defined as
> automatic 3 3 3 1 1 1
>
> Calculation of q = 0.3333333 0.3333333 -0.3333333
> ......
> number of k points= 54 Methfessel-Paxton smearing, width
> (Ry)= 0.0073
> cart. coord. in units 2pi/alat
> k( 1) = ( 0.1666667 0.1666667 0.1666667), wk =
> 0.0740741
> k( 2) = ( 0.5000000 0.5000000 -0.1666667), wk =
> 0.0000000
> k( 3) = ( 0.1666667 0.1666667 -0.5000000), wk =
> 0.0740741
> k( 4) = ( 0.5000000 0.5000000 -0.8333333), wk =
> 0.0000000
> k( 5) = ( 0.1666667 -0.5000000 -0.5000000), wk =
> 0.0740741
> k( 6) = ( 0.5000000 -0.1666667 -0.8333333), wk =
> 0.0000000
> k( 7) = ( -0.5000000 -0.5000000 -0.5000000), wk =
> 0.0740741
> k( 8) = ( -0.1666667 -0.1666667 -0.8333333), wk =
> 0.0000000
> k( 9) = ( -0.1666667 0.1666667 0.1666667), wk =
> 0.0740741
> k( 10) = ( 0.1666667 0.5000000 -0.1666667), wk =
> 0.0000000
> k( 11) = ( -0.1666667 0.1666667 -0.1666667), wk =
> 0.0740741
> k( 12) = ( 0.1666667 0.5000000 -0.5000000), wk =
> 0.0000000
> k( 13) = ( 0.1666667 -0.1666667 -0.1666667), wk =
> 0.0740741
> k( 14) = ( 0.5000000 0.1666667 -0.5000000), wk =
> 0.0000000
> k( 15) = ( 0.1666667 0.1666667 -0.1666667), wk =
> 0.0740741
> k( 16) = ( 0.5000000 0.5000000 -0.5000000), wk =
> 0.0000000
> k( 17) = ( -0.1666667 -0.1666667 -0.1666667), wk =
> 0.0740741
> k( 18) = ( 0.1666667 0.1666667 -0.5000000), wk =
> 0.0000000
> k( 19) = ( 0.1666667 -0.1666667 0.1666667), wk =
> 0.0740741
> k( 20) = ( 0.5000000 0.1666667 -0.1666667), wk =
> 0.0000000
> k( 21) = ( -0.1666667 -0.1666667 0.1666667), wk =
> 0.0740741
> k( 22) = ( 0.1666667 0.1666667 -0.1666667), wk =
> 0.0000000
> k( 23) = ( -0.1666667 0.1666667 -0.5000000), wk =
> 0.0740741
> k( 24) = ( 0.1666667 0.5000000 -0.8333333), wk =
> 0.0000000
> k( 25) = ( 0.1666667 -0.1666667 0.5000000), wk =
> 0.0740741
> k( 26) = ( 0.5000000 0.1666667 0.1666667), wk =
> 0.0000000
> k( 27) = ( -0.1666667 -0.1666667 0.5000000), wk =
> 0.0740741
> k( 28) = ( 0.1666667 0.1666667 0.1666667), wk =
> 0.0000000
> k( 29) = ( -0.5000000 -0.1666667 0.1666667), wk =
> 0.0740741
> k( 30) = ( -0.1666667 0.1666667 -0.1666667), wk =
> 0.0000000
> k( 31) = ( 0.5000000 -0.1666667 -0.1666667), wk =
> 0.0740741
> k( 32) = ( 0.8333333 0.1666667 -0.5000000), wk =
> 0.0000000
> k( 32) = ( 0.8333333 0.1666667 -0.5000000), wk =
> 0.0000000
> k( 33) = ( -0.5000000 0.1666667 -0.1666667), wk =
> 0.0740741
> k( 34) = ( -0.1666667 0.5000000 -0.5000000), wk =
> 0.0000000
> k( 35) = ( 0.5000000 0.1666667 0.1666667), wk =
> 0.0740741
> k( 36) = ( 0.8333333 0.5000000 -0.1666667), wk =
> 0.0000000
> k( 37) = ( -0.1666667 -0.5000000 0.1666667), wk =
> 0.0740741
> k( 38) = ( 0.1666667 -0.1666667 -0.1666667), wk =
> 0.0000000
> k( 39) = ( -0.1666667 0.5000000 -0.1666667), wk =
> 0.0740741
> k( 40) = ( 0.1666667 0.8333333 -0.5000000), wk =
> 0.0000000
> k( 41) = ( 0.1666667 -0.5000000 -0.1666667), wk =
> 0.0740741
> k( 42) = ( 0.5000000 -0.1666667 -0.5000000), wk =
> 0.0000000
> k( 43) = ( 0.1666667 0.5000000 0.1666667), wk =
> 0.0740741
> k( 44) = ( 0.5000000 0.8333333 -0.1666667), wk =
> 0.0000000
> k( 45) = ( -0.1666667 -0.5000000 -0.5000000), wk =
> 0.0740741
> k( 46) = ( 0.1666667 -0.1666667 -0.8333333), wk =
> 0.0000000
> k( 47) = ( -0.5000000 0.1666667 0.5000000), wk =
> 0.0740741
> k( 48) = ( -0.1666667 0.5000000 0.1666667), wk =
> 0.0000000
> k( 49) = ( 0.5000000 -0.1666667 0.5000000), wk =
> 0.0740741
> k( 50) = ( 0.8333333 0.1666667 0.1666667), wk =
> 0.0000000
> k( 51) = ( -0.5000000 0.5000000 0.1666667), wk =
> 0.0740741
> k( 52) = ( -0.1666667 0.8333333 -0.1666667), wk =
> 0.0000000
> k( 53) = ( 0.5000000 0.5000000 -0.1666667), wk =
> 0.0740741
> k( 54) = ( 0.8333333 0.8333333 -0.5000000), wk =
> 0.0000000
>
> Thank you
>
> Eduardo Menendez Proupin
> Departamento de Fisica, Facultad de Ciencias, Universidad de Chile
> URL: http://www.gnm.cl/emenendez
>
>
>
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