[Wien] x w2w error in WIEN2k.14

[Yue-Wen Fang]

Hi, Elias,

Thank's for your instructions. I'll try to use these commands to find the
hoppings.


Many thanks
Fang


2015-10-27 21:20 GMT+08:00 Elias Assmann <elias.assmann at gmail.com>:

> On 10/27/2015 02:04 PM, Yue-Wen Fang wrote:
> > For the hoping
> > integral, I reviewed the content of case_hr.dat, it contains much data,
> > how could I find hopping between different orbitals?
>
> The file ‘case_hr.dat’ contains seven columns: the displacement R, the
> WF indices i and j, and the complex hopping amplitude H_ij(R):
> Rx Ry Rz  i j  Re Im
>
> I usually just use ‘grep’ to filter out specific hoppings, e.g.
>
> $ grep case_hr.dat -e '^ +0 +0 +0'
>
> for the local terms, or
>
> $ grep case_hr.dat -Ee '^ +[-0-9]+ +[-0-9]+ +[-0-9]+ +([0-9]+) +\1 '
>
> for the diagonal (i=j) terms.
>
> --
> Elias Assmann
> Institute of Theoretical and Computational Physics
> TU Graz                   ⟨https://itp.tugraz.at/⟩
>
>
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-- 
------------------------------------------------------------------------------------------------------------
Yue-Wen FANG, PhD candidate
East China Normal University  <http://english.ecnu.edu.cn/>
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