Manual:External utilities:oct-make-st

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make_st reads tmp/restart.static and replaces some of the Kohn-Sham states by Gaussians wave packets. The states which should be replaced are given in the %MakeStates section in the input file and written to tmp/restart.static.new. (You probably want to copy that file to tmp/restart.static and use then CalculationMode=5 or 6.) 

    %MakeStates
      ik | ist | idim | type | sigma | x0 | k
    %

The first values stand for 

   * ik: The k point (or the spin, if spin-components=2) of the state
   * ist: The state to be replaced
   * idim: The component of the state (if the wave functions have more than one component, i.e. when spin-components=3 is used).
   * The type of the wave packet; currently only 1 (Gaussian) is available

The next items depend on the type chosen. For a Gaussian wave packet, defined as

psi(x) = 1/sigma sqrt(1/2pi) exp(ik(x-x0)) exp(-(x-x0)^2/(2 sigma^2)),

they are: 

   * \sigma the width of the Gaussian
   * k: the k vector. In 3D use k1|k2|k3.
   * x_0: the coordinate where the Gaussian is initially centred. In 3D use x01|x02|x03

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