<div dir="ltr">Dear Prof. Blaha,<div><br></div><div> Thank you for your reply. It will be helpful to us. I have another question.</div><div><br></div><div>As you have told sometimes "the error could be very large (<span style="font-family:arial,sans-serif;font-size:13px">giving you meaningless results)"</span></div>
<div><span style="font-family:arial,sans-serif;font-size:13px"><br></span></div><div><span style="font-family:arial,sans-serif;font-size:13px">Does it mean that we may run into a local minima instead of global minima...if the "error" is large?</span></div>
<div><span style="font-family:arial,sans-serif;font-size:13px"><br></span></div><div><span style="font-family:arial,sans-serif;font-size:13px">looking forward to your response.</span></div><div><span style="font-family:arial,sans-serif;font-size:13px"><br>
</span></div><div><span style="font-family:arial,sans-serif;font-size:13px">with regards,</span></div></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Mon, Sep 23, 2013 at 11:36 AM, 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">You CAN DO AND probably SHOULD ALWAYS DO a simultaneously optimization of external (lattice parameters) and internal (atomic positions) degrees of freedom with wien2k.<br>
Just use MSR1a in the run_lapw step in volume optimization or replace run_lapw by min_lapw in any script.<br>
<br>
The "error" could be small (or almost zero), or could be very large (giving you meaningless results). This depends on your specific case.<div><div class="h5"><br>
<br>
<br>
On 09/23/2013 06:27 AM, shamik chakrabarti wrote:<br>
</div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="h5">
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 volume and<br>
lattice parameters and then (ii) for structure having optimized volume<br>
and lattice parameters further optimization of structural coordinates......<br>
<br>
how much different (or how much erroneous !!) will be the final optimize<br>
structure in comparison to that obtained by simultaneous variation of<br>
lattice parameters and structural coordinates as can be done in PAW code<br>
VASP.<br>
<br>
Any response in this regards will be very helpful for us. Thanks 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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</blockquote>
<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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</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
</div>