Dear Prof. Prasenjit!<div> I have tried many initial magnetizations but final results are more or less same. I am not able to figure out the problem....<br><br><div class="gmail_quote">On Fri, Jan 21, 2011 at 1:44 PM, Prasenjit Ghosh <span dir="ltr"><<a href="mailto:prasenjit.jnc@gmail.com">prasenjit.jnc@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">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>
<div><div></div><div class="h5"><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 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 is<br>
>> > large enough to overcome Pulay stress, or you can do something else 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>
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><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>
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--<br>
</div></div>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>
Phone: +91 (20) 2590 8203<br>
Fax: +91 (20) 2589 9790<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>
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