Dear Duy,<div> I have done Lowdin analysis for MnSe wurtzite and rocksalt structure. The results for total polarization are:</div><div><b>Wurtzite :</b></div><div>Mn1 ~ 1.82</div><div>Mn2 ~ -1.80</div><div>Sn ~ 0.0</div>
<div>Spilling parameter = 0.31</div><div><br></div><div><b>Rocksalt:</b></div><div>Mn1 ~ 0.40</div><div>Mn2 ~ -0.40</div><div>Sn ~ 0.0</div><div>Spilling parameter = 0.48<br><br><div class="gmail_quote">On Fri, Jan 21, 2011 at 6:01 PM, Duy Le <span dir="ltr"><<a href="mailto:ttduyle@gmail.com">ttduyle@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">What are the magnetic moment of Mn you got? Are they expected values?<br>
<div class="im">--------------------------------------------------<br>
Duy Le<br>
PhD Student<br>
Department of Physics<br>
University of Central Florida.<br>
<br>
"Men don't need hand to do things"<br>
<br>
<br>
<br>
</div><div><div></div><div class="h5">On Fri, Jan 21, 2011 at 6:54 AM, mohnish pandey <<a href="mailto:mohnish.iitk@gmail.com">mohnish.iitk@gmail.com</a>> wrote:<br>
> Dear Prof. Prasenjit!<br>
> I have tried many initial magnetizations but<br>
> final results are more or less same. I am not able to figure out the<br>
> problem....<br>
><br>
> On Fri, Jan 21, 2011 at 1:44 PM, Prasenjit Ghosh <<a href="mailto:prasenjit.jnc@gmail.com">prasenjit.jnc@gmail.com</a>><br>
> wrote:<br>
>><br>
>> Dear Mohnish,<br>
>><br>
>> One thing you may try to do is to change the value of starting<br>
>> magnetization and redo the calculation.<br>
>> Sometimes in case of magnetic systems (at least those which are<br>
>> ferromagnetic), the code gets stuck into some local minima. Starting<br>
>> from a different point might help you to reach the correct ground<br>
>> state.<br>
>><br>
>> Prasenjit<br>
>><br>
>> On 21 January 2011 13:00, mohnish pandey <<a href="mailto:mohnish.iitk@gmail.com">mohnish.iitk@gmail.com</a>> wrote:<br>
>> > Dear Lorenzo !<br>
>> > Can you give me a direction for my question<br>
>> > about<br>
>> > MnSe. I am really struck in it...<br>
>> ><br>
>> > On Fri, Jan 21, 2011 at 12:40 PM, Lorenzo Paulatto<br>
>> > <<a href="mailto:lorenzo.paulatto@impmc.upmc.fr">lorenzo.paulatto@impmc.upmc.fr</a>> wrote:<br>
>> >><br>
>> >> In data 20 gennaio 2011 alle ore 19:37:16, jia chen<br>
>> >> <<a href="mailto:jiachen@princeton.edu">jiachen@princeton.edu</a>> ha scritto:<br>
>> >> > I also have a question about vc-relax. How do you know if your cutoff<br>
>> >> > is<br>
>> >> > large enough to overcome Pulay stress, or you can do something else<br>
>> >> > to<br>
>> >> > get<br>
>> >> > rid of it in you calculations. Thanks.<br>
>> >><br>
>> >> The vc-relax algorithm keeps number of plane waves constant (i.e. it<br>
>> >> changes ecutwfc as ~ V^3/2) in order to avoid Pulay stress.<br>
>> >><br>
>> >> best regards<br>
>> >><br>
>> >><br>
>> >> --<br>
>> >> Lorenzo Paulatto<br>
>> >> post-doc @ IMPMC/UPMC - Université Paris 6<br>
>> >> phone: +33 (0)1 44 27 74 89<br>
>> >> www: <a href="http://www-int.impmc.upmc.fr/~paulatto/" target="_blank">http://www-int.impmc.upmc.fr/~paulatto/</a><br>
>> >><br>
>> >> previously (take note of the change!):<br>
>> >> phd student @ SISSA & DEMOCRITOS (Trieste)<br>
>> >> phone: +39 040 3787 511<br>
>> >> www: <a href="http://people.sissa.it/~paulatto/" target="_blank">http://people.sissa.it/~paulatto/</a><br>
>> >> _______________________________________________<br>
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>> ><br>
>> ><br>
>> ><br>
>> > --<br>
>> > Regards,<br>
>> > MOHNISH,<br>
>> > -----------------------------------------------------------------<br>
>> > Mohnish Pandey<br>
>> > Y6927262,5th Year dual degree student,<br>
>> > Department of Chemical Engineering,<br>
>> > IIT KANPUR, UP, INDIA<br>
>> > -----------------------------------------------------------------<br>
>> ><br>
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>> ><br>
>><br>
>><br>
>><br>
>> --<br>
>> PRASENJIT GHOSH,<br>
>> Assistant Professor,<br>
>> IISER Pune,<br>
>> First floor, Central Tower, Sai Trinity Building<br>
>> Garware Circle, Sutarwadi, Pashan<br>
>> Pune, Maharashtra 411021, India<br>
>><br>
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><br>
><br>
><br>
> --<br>
> Regards,<br>
> MOHNISH,<br>
> -----------------------------------------------------------------<br>
> Mohnish Pandey<br>
> Y6927262,5th Year dual degree student,<br>
> Department of Chemical Engineering,<br>
> IIT KANPUR, UP, INDIA<br>
> -----------------------------------------------------------------<br>
><br>
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</div></div></blockquote></div><br><br clear="all"><br>-- <br>Regards,<br>MOHNISH,<br>-----------------------------------------------------------------<br>Mohnish Pandey<br>Y6927262,5th Year dual degree student,<br>Department of Chemical Engineering,<br>
IIT KANPUR, UP, INDIA<br>-----------------------------------------------------------------<br>
</div>