[Pw_forum] Strange last k-point

Stefano Baroni baroni at sissa.it
Mon Feb 21 08:58:49 CET 2005

```I do not really have a clue, but (x,0,0) is equivalent to (-x,0,0)
because of time-reversal invariance. Whatever the reason might be for
the k-point generator to stick a minus sign, it should make no
difference ...

Cheers, Stefano B.

On Feb 21, 2005, at 8:51 AM, Sergey Lisenkov wrote:

> Dear PWscf authors and users,
>
> I performed nscf calculation with tetrahedra option and automatic
> generated k-points (200 1 1 0 0 0). For me it seems to be very strange
> the coordinate of the last k-point:
>
>  number of k points=  101 (tetrahedron method)
>                        cart. coord. in units 2pi/a_0
>         k(   1) = (   0.0000000   0.0000000   0.0000000), wk =
> 0.0100000
>         k(   2) = (   0.0050000   0.0000000   0.0000000), wk =
> 0.0200000
>         k(   3) = (   0.0100000   0.0000000   0.0000000), wk =
> 0.0200000
>         k(   4) = (   0.0150000   0.0000000   0.0000000), wk =
> 0.0200000
>         k(   5) = (   0.0200000   0.0000000   0.0000000), wk =
> 0.0200000
>         k(   6) = (   0.0250000   0.0000000   0.0000000), wk =
> 0.0200000
>         k(   7) = (   0.0300000   0.0000000   0.0000000), wk =
> 0.0200000
>         k(   8) = (   0.0350000   0.0000000   0.0000000), wk =
> 0.0200000
>         k(   9) = (   0.0400000   0.0000000   0.0000000), wk =
> 0.0200000
>         k(  10) = (   0.0450000   0.0000000   0.0000000), wk =
> 0.0200000
>         k(  11) = (   0.0500000   0.0000000   0.0000000), wk =
> 0.0200000
>         k(  12) = (   0.0550000   0.0000000   0.0000000), wk =
> 0.0200000
>         k(  13) = (   0.0600000   0.0000000   0.0000000), wk =
> 0.0200000
>         k(  14) = (   0.0650000   0.0000000   0.0000000), wk =
> 0.0200000
>         k(  15) = (   0.0700000   0.0000000   0.0000000), wk =
> 0.0200000
> ....
>         k(  93) = (   0.4600000   0.0000000   0.0000000), wk =
> 0.0200000
>         k(  94) = (   0.4650000   0.0000000   0.0000000), wk =
> 0.0200000
>         k(  95) = (   0.4700000   0.0000000   0.0000000), wk =
> 0.0200000
>         k(  96) = (   0.4750000   0.0000000   0.0000000), wk =
> 0.0200000
>         k(  97) = (   0.4800000   0.0000000   0.0000000), wk =
> 0.0200000
>         k(  98) = (   0.4850000   0.0000000   0.0000000), wk =
> 0.0200000
>         k(  99) = (   0.4900000   0.0000000   0.0000000), wk =
> 0.0200000
>         k( 100) = (   0.4950000   0.0000000   0.0000000), wk =
> 0.0200000
>         k( 101) = (  -0.5000000   0.0000000   0.0000000), wk =
> 0.0100000
>
> Why is '-0.5 0.0 0.0' ? I gess it should be 0.5 0.0 0.0
>
> Thanks,
>  Sergey
>
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>
---
Stefano Baroni    ---  SISSA  &  DEMOCRITOS National Simulation Center
via Beirut 2-4 34014 Trieste Grignano / [+39] 040 3787 406 (tel) -528
(fax)

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