[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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