You CAN DO AND probably SHOULD ALWAYS DO a simultaneously optimization
of external (lattice parameters) and internal (atomic positions) degrees
of freedom with wien2k.
Just use MSR1a in the run_lapw step in volume optimization or
replace run_lapw by min_lapw in any script.
The "error" could be small (or almost zero), or could be very large
(giving you meaningless results). This depends on your specific case.
On 09/23/2013 06:27 AM, shamik chakrabarti wrote:
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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