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<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>Use the following procedure <o:p></o:p></span></font></p>
<ol style='margin-top:0in' start=1 type=1>
<li class=MsoNormal style='mso-list:l0 level1 lfo1'><font size=2 face=Arial><span
style='font-size:11.0pt;font-family:Arial'>Optimize the lattice parameters
(volume, c/a, b/a etc.) <o:p></o:p></span></font></li>
<li class=MsoNormal style='mso-list:l0 level1 lfo1'><font size=2 face=Arial><span
style='font-size:11.0pt;font-family:Arial'>Use x mini using the optimized
lattice parameters to get the optimized atomic positions <o:p></o:p></span></font></li>
<li class=MsoNormal style='mso-list:l0 level1 lfo1'><font size=2 face=Arial><span
style='font-size:11.0pt;font-family:Arial'>Use (i) and (ii) outputs in
phonon initialization and use run_phonon <o:p></o:p></span></font></li>
</ol>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>Suddhasattwa <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'><o:p> </o:p></span></font></p>
<div>
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face="Times New Roman"><span style='font-size:12.0pt'>
<hr size=2 width="100%" align=center tabindex=-1>
</span></font></div>
<p class=MsoNormal><b><font size=2 face=Tahoma><span style='font-size:10.0pt;
font-family:Tahoma;font-weight:bold'>From:</span></font></b><font size=2
face=Tahoma><span style='font-size:10.0pt;font-family:Tahoma'>
wien-bounces@zeus.theochem.tuwien.ac.at
[mailto:wien-bounces@zeus.theochem.tuwien.ac.at] <b><span style='font-weight:
bold'>On Behalf Of </span></b><st2:PersonName w:st="on"><st1:GivenName w:st="on">Yundi</st1:GivenName>
<st1:Sn w:st="on">Quan</st1:Sn></st2:PersonName><br>
<b><span style='font-weight:bold'>Sent:</span></b> Friday, September 02, 2011
5:19 AM<br>
<b><span style='font-weight:bold'>To:</span></b> <st2:PersonName w:st="on"><st1:GivenName
w:st="on">A</st1:GivenName> <st1:middlename w:st="on">Mailing list</st1:middlename>
<st1:middlename w:st="on">for</st1:middlename> <st1:middlename w:st="on">WIEN2k</st1:middlename>
<st1:Sn w:st="on">users</st1:Sn></st2:PersonName><br>
<b><span style='font-weight:bold'>Subject:</span></b> Re: [<st1:Sn w:st="on">Wien</st1:Sn>]
phonon calculation</span></font><o:p></o:p></p>
</div>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal style='margin-bottom:12.0pt'><font size=3
face="Times New Roman"><span style='font-size:12.0pt'>When doing structure
minimization, I need to calculate a series of structures. Is it fine to set
different Muffin-Tin sphere for different calculations. I believe it is fine
because I am not comparing them with each other. Is it?<br>
<br>
<br>
Yundi<o:p></o:p></span></font></p>
<div>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>On Thu, Sep 1, 2011 at 12:41 PM, Laurence Marks <<a
href="mailto:L-marks@northwestern.edu">L-marks@northwestern.edu</a>> wrote:<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>Yes, much to large.<br>
<br>
Read the FAQ on minimization, you are doing something wrong.<br>
<br>
2011/9/1 <st2:PersonName w:st="on"><st1:GivenName w:st="on">Yundi</st1:GivenName>
<st1:Sn w:st="on">Quan</st1:Sn></st2:PersonName> <<a
href="mailto:quanyundi@gmail.com">quanyundi@gmail.com</a>>:<o:p></o:p></span></font></p>
<div>
<div>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>> Thanks for you reply. My minimization stops with a message saying
that the<br>
> force is minimized and the force and energy are inconsistent. So I carried<br>
> out another calculation by using the structure file that I got. However,
the<br>
> force on one of the atoms is as large as 26. Is it too large to be used as
a<br>
> equilibrium state?<br>
> Thanks a lot.<br>
> Yundi<br>
><br>
> 2011/8/31 Евгения Каблиман <<a
href="mailto:evgeniya@theochem.tuwien.ac.at">evgeniya@theochem.tuwien.ac.at</a>><br>
>><br>
>> I mean minimization of internal parameters (lattice coordinates) in
your<br>
>> initial structure. This is a crucial point. You should not have forces
on<br>
>> atoms, since it is a kind of reference state. The structure
optimization<br>
>> (lattice parameters) itself is less crucial as long as you have the<br>
>> reasonable lattice parameters.<br>
>><br>
>> Once you have a well relaxed structure, you can construct atomic<br>
>> displacements and calculate 'total forces' using force convergence
criteria<br>
>> (-fc) at fixed lattice constants.<br>
>><br>
>> Total forces, which you need for phonon calculations, are the
derivatives<br>
>> of total energies with respect to atomic displacements. Therefore, in
order<br>
>> to get more precise values of total forces one usually constructs big<br>
>> supercells. This means that a size of your supercell is also
important.<br>
><br>
><br>
>><br>
>><br>
>><br>
>> 2011/8/31 <st2:PersonName w:st="on"><st1:GivenName w:st="on">Yundi</st1:GivenName>
<st1:Sn w:st="on">Quan</st1:Sn></st2:PersonName> <<a
href="mailto:quanyundi@gmail.com">quanyundi@gmail.com</a>><br>
>>><br>
>>> By relaxing structure, do you mean internal structure or the
crystal<br>
>>> structure or both?<br>
>>><br>
>>> Yundi<br>
>>><br>
>>> 2011/8/31 Евгения Каблиман <<a
href="mailto:evgeniya@theochem.tuwien.ac.at">evgeniya@theochem.tuwien.ac.at</a>><br>
>>>><br>
>>>> Fisrt you have to relax your structure until you have no
forces on all<br>
>>>> your atoms. Then you create the displacements and perform scf
calculations<br>
>>>> without minimization.<br>
>>>><br>
>>>> 2011/8/31 <st2:PersonName w:st="on"><st1:GivenName w:st="on">Yundi</st1:GivenName>
<st1:Sn w:st="on">Quan</st1:Sn></st2:PersonName> <<a
href="mailto:quanyundi@gmail.com">quanyundi@gmail.com</a>><br>
>>>>><br>
>>>>> Hi, When doing phonon calculation, do I have to do
structure<br>
>>>>> minimization first?<br>
>>>>> Yundi<br>
>>>>> _______________________________________________<br>
>>>>> <st1:Sn w:st="on">Wien</st1:Sn> mailing list<br>
>>>>> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>
>>>>> <a
href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
>>>>><br>
>>>><br>
>>>><br>
>>>><br>
>>>> --<br>
>>>> <st2:PersonName w:st="on"><st1:GivenName w:st="on">Evgeniya</st1:GivenName>
<st1:Sn w:st="on">Kabliman</st1:Sn></st2:PersonName>.<br>
>>>> Insitute of Materials Chemistry
<st2:place w:st="on"><st2:PlaceName w:st="on">Vienna</st2:PlaceName>
<st2:PlaceType w:st="on">University</st2:PlaceType></st2:place> of Technology<br>
>>>> Getreidemarkt 9/165-TC, A-1060 <st2:place w:st="on"><st2:City
w:st="on">Vienna</st2:City>, <st2:country-region w:st="on">Austria</st2:country-region></st2:place><br>
>>>> Tel: <a href="tel:%2B43%201%2058801%2015674"
value="+4315880115674">+43 1 58801 15674</a> Fax: <a
href="tel:%2B43%201%2058801%2015698" value="+4315880115698">+43 1 58801 15698</a><br>
>>>> <a href="mailto:evgeniya@theochem.tuwien.ac.at">evgeniya@theochem.tuwien.ac.at</a>
<a href="http://www.imc.tuwien.ac.at"
target="_blank">http://www.imc.tuwien.ac.at</a><br>
>>>><br>
>>>> _______________________________________________<br>
>>>> <st1:Sn w:st="on">Wien</st1:Sn> mailing list<br>
>>>> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>
>>>> <a
href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
>>>><br>
>>><br>
>>><br>
>>> _______________________________________________<br>
>>> <st1:Sn w:st="on">Wien</st1:Sn> mailing list<br>
>>> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>
>>> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien"
target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
>>><br>
>><br>
>><br>
>><br>
>> --<br>
>> <st2:PersonName w:st="on"><st1:GivenName w:st="on">Evgeniya</st1:GivenName>
<st1:Sn w:st="on">Kabliman</st1:Sn></st2:PersonName>.<br>
>> Insitute of Materials Chemistry <st2:place
w:st="on"><st2:PlaceName w:st="on">Vienna</st2:PlaceName> <st2:PlaceType w:st="on">University</st2:PlaceType></st2:place>
of Technology<br>
>> Getreidemarkt 9/165-TC, A-1060 <st2:place w:st="on"><st2:City w:st="on">Vienna</st2:City>,
<st2:country-region w:st="on">Austria</st2:country-region></st2:place><br>
>> Tel: <a href="tel:%2B43%201%2058801%2015674" value="+4315880115674">+43
1 58801 15674</a> Fax: <a
href="tel:%2B43%201%2058801%2015698" value="+4315880115698">+43 1 58801 15698</a><br>
>> <a href="mailto:evgeniya@theochem.tuwien.ac.at">evgeniya@theochem.tuwien.ac.at</a>
<a href="http://www.imc.tuwien.ac.at"
target="_blank">http://www.imc.tuwien.ac.at</a><br>
>><br>
>> _______________________________________________<br>
>> <st1:Sn w:st="on">Wien</st1:Sn> mailing list<br>
>> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>
>> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien"
target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
>><br>
><br>
><br>
> _______________________________________________<br>
> <st1:Sn w:st="on">Wien</st1:Sn> mailing list<br>
> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>
> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien"
target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
><br>
><br>
<br>
<br>
<br>
--<o:p></o:p></span></font></p>
</div>
</div>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>Laurence Marks<br>
Department of Materials Science and Engineering<br>
<st2:PersonName w:st="on"><st1:GivenName w:st="on">MSE</st1:GivenName> <st1:Sn
w:st="on">Rm</st1:Sn></st2:PersonName> 2036 Cook Hall<br>
<st2:Street w:st="on"><st2:address w:st="on">2220 N Campus Drive</st2:address></st2:Street><br>
Northwestern University<br>
<st2:place w:st="on"><st2:City w:st="on">Evanston</st2:City>, <st2:State w:st="on">IL</st2:State>
<st2:PostalCode w:st="on">60208</st2:PostalCode>, <st2:country-region w:st="on">USA</st2:country-region></st2:place><br>
Tel: <a href="tel:%28847%29%20491-3996" value="+18474913996">(847) 491-3996</a>
Fax: <a href="tel:%28847%29%20491-7820" value="+18474917820">(847) 491-7820</a><br>
email: L-marks at northwestern dot edu<br>
Web: <a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a><br>
Research is to see what everybody else has seen, and to think what<br>
nobody else has thought<br>
<st2:PersonName w:st="on"><st1:GivenName w:st="on">Albert</st1:GivenName> <st1:Sn
w:st="on">Szent-Gyorgi</st1:Sn></st2:PersonName><o:p></o:p></span></font></p>
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<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>_______________________________________________<br>
<st1:Sn w:st="on">Wien</st1:Sn> mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien"
target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><o:p></o:p></span></font></p>
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