[Wien] bandplot

[Dimitris Kechrakos]

1.A possible (probably not the fastest) route is as follows :
   Plot the spaghetti, to start with.
   Get the K0-value at which the gap occurs (eg. GAMMA point)  
   Get EFERMI from case.outputt.
   Examine (eigen)energy values at K0 in case.output1 : The energy 
difference between EFERMI and the
   next E value is the required energy gap.
   Similarly, knowing the k-values where band extrema (min,max) occur ( 
see spaghetti plot),
   you can obtain the bandwidth from examination of E(K) values in 
case.output1.

2. YES ! Increasing the case.klist set, in principle, improves accuracy 
of SC potential.
    See UG  pg. 19 - "x kgen"

Dimitris


samaneh javan wrote:
> Dear Users,
>   I read userguide and plot my band structure according to that.
> The process is
> after a successful scf
>   making case.klist_band
>    x lapw1 -band
>    x lapw2 -qtl -band
>    editing case.insp
>    x spaghetti
>    plot ...
>
> my questions:
>
> 1- I saw case.energy but I want to know from which file I can 
> calculate band gap and band width exactly  and how.
>
> 2. Is there any difference between  bandstructure of one case with the 
> same case.klist_band but different case.klist ?
>
> Thanks in advance
> Samaneh Javan
>
>
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-- 
----------------------------------------------------------

Dr Dimitris Kechrakos
Institute of Materials Science  
National Center of Scientific Research "Demokritos"
153 10 - Agia Paraskevi
Athens, GR
tel:  +30-210-650 3335 
fax:  +30-210-653 3872
email: dkehrakos at ims.demokritos.gr, physengin at gmail.com