[Wien] A basic question regarding structure optimization

[shamik chakrabarti]

Sir,

     I have a basic question regarding the method of structure optimization
in wien2k.

If we optimize it in two  successive steps (i) first optimize volume and
lattice parameters and then (ii) for structure having optimized volume and
lattice parameters further optimization of structural coordinates......

how much different (or how much erroneous !!) will be the final optimize
structure in comparison to that obtained by simultaneous variation of
lattice parameters and structural coordinates as can be done in PAW code
VASP.

Any response in this regards will be very helpful for us. Thanks in advance.

with regards,

-- 
Shamik Chakrabarti
Senior Research Fellow
Dept. of Physics & Meteorology
Material Processing & Solid State Ionics Lab
IIT Kharagpur
Kharagpur 721302
INDIA
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