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[taoj0003@ntu.edu.sg]

when using abinit(maybe also some other software) to optimize the structure, 
a problem really puzzled me-what is the best procedure? 

let me make this more clearly. To optimize the structure, here is one 
procedure:

First, if there are more than one atom in the cell, we need feagure out all 
of the optimized coordinations. Abinit make this part easy to do thanks to 
the "ionmov". 

Then we need to optimize lattice constants.But how? Just keep their 
experimental ratio and optimize the volume or adjust every values (a, b ,and 
c) near the experiment values until it reached the lowest total energy? If 
you do it the first way, I may ask, is the experiemnt ratio correct for using 
in the simulation?( because, simulation always deviates from experiment 
somehow).

The second part really make me crazy. There are also some cross section 
effect. And even should the seccond part go first?