<div dir="ltr">Dear Prof. Blaha,<div><br></div><div> Thank you for your response. It clarifies our doubts.</div><div><br></div><div>with regards,</div></div><div class="gmail_extra"><br><br><div class="gmail_quote">
On Mon, Sep 23, 2013 at 3:10 PM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
It means that the calculated value for the lattice parameters is (more or less) wrong.<br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div class="im">
As you have told sometimes "the error could be very large (giving you<br>
meaningless results)"<br>
<br>
Does it mean that we may run into a local minima instead of global<br>
minima...if the "error" is large?<br>
<br>
looking forward to your response.<br>
<br>
with regards,<br>
<br>
<br>
On Mon, Sep 23, 2013 at 11:36 AM, Peter Blaha<br></div><div><div class="h5">
<<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a> <mailto:<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.<u></u>tuwien.ac.at</a>>> wrote:<br>
<br>
You CAN DO AND probably SHOULD ALWAYS DO a simultaneously<br>
optimization of external (lattice parameters) and internal (atomic<br>
positions) degrees of freedom with wien2k.<br>
Just use MSR1a in the run_lapw step in volume optimization or<br>
replace run_lapw by min_lapw in any script.<br>
<br>
The "error" could be small (or almost zero), or could be very large<br>
(giving you meaningless results). This depends on your specific case.<br>
<br>
<br>
<br>
On 09/23/2013 06:27 AM, shamik chakrabarti wrote:<br>
<br>
Sir,<br>
<br>
I have a basic question regarding the method of structure<br>
optimization in wien2k.<br>
<br>
If we optimize it in two successive steps (i) first optimize<br>
volume and<br>
lattice parameters and then (ii) for structure having optimized<br>
volume<br>
and lattice parameters further optimization of structural<br>
coordinates......<br>
<br>
how much different (or how much erroneous !!) will be the final<br>
optimize<br>
structure in comparison to that obtained by simultaneous<br>
variation of<br>
lattice parameters and structural coordinates as can be done in<br>
PAW code<br>
VASP.<br>
<br>
Any response in this regards will be very helpful for us. Thanks<br>
in advance.<br>
<br>
with regards,<br>
<br>
--<br>
Shamik Chakrabarti<br>
Senior Research Fellow<br>
Dept. of Physics & Meteorology<br>
Material Processing & Solid State Ionics Lab<br>
IIT Kharagpur<br>
Kharagpur 721302<br>
INDIA<br>
<br>
<br></div></div>
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<br>
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------------------------------<u></u>__----------------------------<u></u>--__--------------<div class="im"><br>
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<br>
<br>
<br>
<br>
--<br>
Shamik Chakrabarti<br>
Senior Research Fellow<br>
Dept. of Physics & Meteorology<br>
Material Processing & Solid State Ionics Lab<br>
IIT Kharagpur<br>
Kharagpur 721302<br>
INDIA<br>
<br>
<br>
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</div></div></blockquote><div class="HOEnZb"><div class="h5">
<br>
-- <br>
<br>
P.Blaha<br>
------------------------------<u></u>------------------------------<u></u>--------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br>
Email: <a href="mailto:blaha@theochem.tuwien.ac.at" target="_blank">blaha@theochem.tuwien.ac.at</a> WWW: <a href="http://info.tuwien.ac.at/theochem/" target="_blank">http://info.tuwien.ac.at/<u></u>theochem/</a><br>
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</div></div></blockquote></div><br><br clear="all"><div><br></div>-- <br>Shamik Chakrabarti<br>Senior Research Fellow<br>Dept. of Physics & Meteorology<br>Material Processing & Solid State Ionics Lab<br>IIT Kharagpur<br>
Kharagpur 721302<br>INDIA
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