[Wien] (no subject)

[Kevin Jorissen]

Hello Sikander,

The dos (tetra) program looks at all the eigenvalues that were produced by
the "lapw1" program that is a part of the SCF cycle.  It calculates the DOS
by interpolating and summing those eigenvalues over k-points.

Most likely you need to
* change the upper energy limit for eigenvalues in the lapw1 input (use
w2web or edit case.in1)
* re-run the lapw1 program (use w2web or run x lapw1 on the command line)
* you already changed the upper energy limit for the dos program (tetra)
* run the tetra program again

Cheers,

Kevin


On Fri, Nov 21, 2014 at 3:01 PM, sikandar azam <sikandar_hu at yahoo.com>
wrote:

> Dear users
> I increased Emax from 1.5 to 1.9 in case.int file as shown and run x
> tetra command but the energy rangy don't increase from 20 eV. Please help
> me how to increase it.
>
> Regards
> Khan
>
> Title
>  -0.60 0.002 1.900 0.001  # EMIN, DE, EMAX, Gauss-broadening(>de)
>   3    N   0.000          # NUMBER OF DOS-CASES below, G/L/B broadening
> (Ry)
>     0    1   total        # atom, case=column in qtl-header, label
>     1    1   Atom1 tot
>     2    1   Atom1 s
> SUM: 0 2                     # NUMBER OF SUMMATIONS, max-nr-of summands
> 2 5                      # this sums dos-cases 2+5 from the input above
>
> with regards
> sikander
>
>
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