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

Souraya GOUMRI-SAID goumri-said at univ-paris12.fr
Wed Dec 13 15:48:38 CET 2006


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,




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