[Pw_forum] k points in epsilon.x
dev sharma
decboy9 at gmail.com
Mon Oct 12 08:04:11 CEST 2009
hi 2 all,
I have one question. In epsilon.x, the k points is not automatic option.
Sir, means how to give the K points option i.e. we have to give only
irreducible k points or like for the calculation ='bands' , we have give the
path (like G{0,0,0}-->X(0.5,0,0)). If we have to give the irreducible
points , how to calculate those points ???? can i do this , that run the
pw.x with a mesh like 4*4*4 grid and the number of k points in the scf
output are the required k points
like in a scf out
number of k points= 8
cart. coord. in units 2pi/a_0
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
k( 2) = ( 0.0000000 0.0000000 0.2829528), wk = 0.0625000
k( 3) = ( 0.0000000 0.0000000 -0.5659056), wk = 0.0312500
k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0625000
k( 5) = ( 0.0000000 0.2500000 0.2829528), wk = 0.0625000
k( 6) = ( 0.0000000 0.2500000 -0.5659056), wk = 0.0625000
k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0312500
k( 8) = ( 0.0000000 -0.5000000 0.2829528), wk = 0.0625000
, means i have 2 give these k points with their weight set to equal to each
other. And in out of these i have to choose also because like 0 0 0.282 and
0 0 -0.282 will yield the same results ?? M i right ??? Please advice ????
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