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<div class="moz-cite-prefix">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).<br>
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.<br>
<br>
stefano<br>
<br>
<br>
<br>
On 12/07/2016 19:15, Eduardo Menendez wrote:<br>
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cite="mid:CAM5Vcw8K20_WmhmigHCYuhzwQpJF7uXbYkS8s-9N9iMD1+_trA@mail.gmail.com"
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<div>Dear fellows, <br>
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. <br>
</div>
I see duplicated k-points in the list, and I also see many
points with zero weight. <br>
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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 <br>
automatic 3 3 3 1 1 1 <br>
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<div><br>
Calculation of q = 0.3333333 0.3333333
-0.3333333<br>
......<br>
number of k points= 54 Methfessel-Paxton
smearing, width (Ry)= 0.0073<br>
cart. coord. in units 2pi/alat<br>
k( 1) = ( 0.1666667 0.1666667 0.1666667),
wk = 0.0740741<br>
k( 2) = ( 0.5000000 0.5000000 -0.1666667),
wk = 0.0000000<br>
k( 3) = ( 0.1666667 0.1666667 -0.5000000),
wk = 0.0740741<br>
k( 4) = ( 0.5000000 0.5000000 -0.8333333),
wk = 0.0000000<br>
k( 5) = ( 0.1666667 -0.5000000 -0.5000000),
wk = 0.0740741<br>
k( 6) = ( 0.5000000 -0.1666667 -0.8333333),
wk = 0.0000000<br>
k( 7) = ( -0.5000000 -0.5000000 -0.5000000),
wk = 0.0740741<br>
k( 8) = ( -0.1666667 -0.1666667 -0.8333333),
wk = 0.0000000<br>
k( 9) = ( -0.1666667 0.1666667 0.1666667),
wk = 0.0740741<br>
k( 10) = ( 0.1666667 0.5000000 -0.1666667),
wk = 0.0000000<br>
k( 11) = ( -0.1666667 0.1666667 -0.1666667),
wk = 0.0740741<br>
k( 12) = ( 0.1666667 0.5000000 -0.5000000),
wk = 0.0000000<br>
k( 13) = ( 0.1666667 -0.1666667 -0.1666667),
wk = 0.0740741<br>
k( 14) = ( 0.5000000 0.1666667 -0.5000000),
wk = 0.0000000<br>
k( 15) = ( 0.1666667 0.1666667 -0.1666667),
wk = 0.0740741<br>
k( 16) = ( 0.5000000 0.5000000 -0.5000000),
wk = 0.0000000<br>
k( 17) = ( -0.1666667 -0.1666667 -0.1666667),
wk = 0.0740741<br>
k( 18) = ( 0.1666667 0.1666667 -0.5000000),
wk = 0.0000000<br>
k( 19) = ( 0.1666667 -0.1666667 0.1666667),
wk = 0.0740741<br>
k( 20) = ( 0.5000000 0.1666667 -0.1666667),
wk = 0.0000000<br>
k( 21) = ( -0.1666667 -0.1666667 0.1666667),
wk = 0.0740741<br>
k( 22) = ( 0.1666667 0.1666667 -0.1666667),
wk = 0.0000000<br>
k( 23) = ( -0.1666667 0.1666667 -0.5000000),
wk = 0.0740741<br>
k( 24) = ( 0.1666667 0.5000000 -0.8333333),
wk = 0.0000000<br>
k( 25) = ( 0.1666667 -0.1666667 0.5000000),
wk = 0.0740741<br>
k( 26) = ( 0.5000000 0.1666667 0.1666667),
wk = 0.0000000<br>
k( 27) = ( -0.1666667 -0.1666667 0.5000000),
wk = 0.0740741<br>
k( 28) = ( 0.1666667 0.1666667 0.1666667),
wk = 0.0000000<br>
k( 29) = ( -0.5000000 -0.1666667 0.1666667),
wk = 0.0740741<br>
k( 30) = ( -0.1666667 0.1666667 -0.1666667),
wk = 0.0000000<br>
k( 31) = ( 0.5000000 -0.1666667 -0.1666667),
wk = 0.0740741<br>
k( 32) = ( 0.8333333 0.1666667 -0.5000000),
wk = 0.0000000<br>
k( 32) = ( 0.8333333 0.1666667 -0.5000000),
wk = 0.0000000<br>
k( 33) = ( -0.5000000 0.1666667 -0.1666667),
wk = 0.0740741<br>
k( 34) = ( -0.1666667 0.5000000 -0.5000000),
wk = 0.0000000<br>
k( 35) = ( 0.5000000 0.1666667 0.1666667),
wk = 0.0740741<br>
k( 36) = ( 0.8333333 0.5000000 -0.1666667),
wk = 0.0000000<br>
k( 37) = ( -0.1666667 -0.5000000 0.1666667),
wk = 0.0740741<br>
k( 38) = ( 0.1666667 -0.1666667 -0.1666667),
wk = 0.0000000<br>
k( 39) = ( -0.1666667 0.5000000 -0.1666667),
wk = 0.0740741<br>
k( 40) = ( 0.1666667 0.8333333 -0.5000000),
wk = 0.0000000<br>
k( 41) = ( 0.1666667 -0.5000000 -0.1666667),
wk = 0.0740741<br>
k( 42) = ( 0.5000000 -0.1666667 -0.5000000),
wk = 0.0000000<br>
k( 43) = ( 0.1666667 0.5000000 0.1666667),
wk = 0.0740741<br>
k( 44) = ( 0.5000000 0.8333333 -0.1666667),
wk = 0.0000000<br>
k( 45) = ( -0.1666667 -0.5000000 -0.5000000),
wk = 0.0740741<br>
k( 46) = ( 0.1666667 -0.1666667 -0.8333333),
wk = 0.0000000<br>
k( 47) = ( -0.5000000 0.1666667 0.5000000),
wk = 0.0740741<br>
k( 48) = ( -0.1666667 0.5000000 0.1666667),
wk = 0.0000000<br>
k( 49) = ( 0.5000000 -0.1666667 0.5000000),
wk = 0.0740741<br>
k( 50) = ( 0.8333333 0.1666667 0.1666667),
wk = 0.0000000<br>
k( 51) = ( -0.5000000 0.5000000 0.1666667),
wk = 0.0740741<br>
k( 52) = ( -0.1666667 0.8333333 -0.1666667),
wk = 0.0000000<br>
k( 53) = ( 0.5000000 0.5000000 -0.1666667),
wk = 0.0740741<br>
k( 54) = ( 0.8333333 0.8333333 -0.5000000),
wk = 0.0000000<br>
<br>
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<div>Thank you<br>
<br clear="all">
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<div class="gmail_signature"
data-smartmail="gmail_signature">
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<div>Eduardo Menendez Proupin<br>
Departamento de Fisica, Facultad de
Ciencias, Universidad de Chile <br>
URL: <a moz-do-not-send="true"
href="http://www.gnm.cl/emenendez"
target="_blank">http://www.gnm.cl/emenendez</a></div>
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