[Wien] E=f(c/a) and E=(b/a) in orthorhombic structure

[sayede adlane]

Bonjour Souraya,    

you can do it by your self via gnuplot.  Here a simple
script that  plot c/a or b/a vs Energy (plus
polyfiting 4th order).     To use it just type : 
>Enplot casename  

Bonne journée,

Adlane


--- Souraya GOUMRI-SAID <goumri-said at univ-paris12.fr>
wrote:

> Dear Wien2k users,
> 
> I am trying to optimize the structure of orthombic
> cell. Via w2web, I have 
> succed to draw the cure of E=f(V) but when I
> optimize the structure as 
> function of c/a and b/a it is not possible to draw
> in w2web the curve E=f
> (c/a) and E=f(b/a), I have such message with stars :
> 
> case_boa___0.0.scf::ENE  : ********** TOTAL ENERGY
> IN Ry =      -
> 104217.373909
> /case_boa__12.0.scf::ENE  : ********** TOTAL ENERGY
> IN Ry =      -
> 104217.300108
> /case_boa_-12.0.scf::ENE  : ********** TOTAL ENERGY
> IN Ry =      -
> 104217.290534
> .
> .
> .
> 
> 
>  and so on
> 
>   
> Fit of:  E = a1 + a2*x + a3*x^2 + a4*x^3 + a5*x^4
> 
> 
> FIT:    data read from 'tmp2'
> BREAK:          No data to fit 
> 
> is there any method to see this curve via w2web, I
> guess there is an option 
> to add but I don't know it,please can someone tell
> me that.
> 
> best regards,
> 
> 
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
>
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> 



 
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