It means that the calculated value for the lattice parameters is (more
or less) wrong.
As you have told sometimes "the error could be very large (giving you
meaningless results)"
Does it mean that we may run into a local minima instead of global
minima...if the "error" is large?
looking forward to your response.
with regards,
On Mon, Sep 23, 2013 at 11:36 AM, Peter Blaha
<pbl...@theochem.tuwien.ac.at <mailto:pbl...@theochem.tuwien.ac.at>> wrote:
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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------------------------------__------------------------------__--------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
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Shamik Chakrabarti
Senior Research Fellow
Dept. of Physics & Meteorology
Material Processing & Solid State Ionics Lab
IIT Kharagpur
Kharagpur 721302
INDIA
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