hi<br><br>no what i mean to say is that with LDA or GGA i am getting different magnetization value for different K such as 7 , 8 , 9, 11 , 12<br><br><br><div class="gmail_quote">On Mon, Jan 18, 2010 at 4:04 AM, <span dir="ltr"><<a href="mailto:vtmtrinh@caltech.edu">vtmtrinh@caltech.edu</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">Dear Vicky,<br>
<br>
Thanks, for sharing your experience. (I guess you implied that you got<br>
different results for Ni when you used LDA and GGA-PBE).<br>
<br>
Trinh<br>
<div><div></div><div class="h5"><br>
<br>
> hello<br>
> i am doing magnetization calculation for Ni. i am using GGA<br>
> Ni.pbe-nd-rrkjus.UPF as well as LDA Ni.pz-nd-rrkjus.UPF . I am not getting<br>
> any consistent value ot total magnetization. it changes with different K<br>
> -points.<br>
> for some K points it shows some transition and for some it shows a<br>
> constant<br>
> values.<br>
><br>
> On Sat, Jan 16, 2010 at 7:24 AM, <<a href="mailto:vtmtrinh@caltech.edu">vtmtrinh@caltech.edu</a>> wrote:<br>
><br>
>> Dear Paolo,<br>
>><br>
>> Thank you! From your experience, for Mn-based which DFT is the best to<br>
>> be<br>
>> used?<br>
>><br>
>> Trinh<br>
>><br>
>> > <a href="mailto:vtmtrinh@caltech.edu">vtmtrinh@caltech.edu</a> wrote:<br>
>> ><br>
>> >> The reason why I am thinking of LDA, since my unit cell includes more<br>
>> >> than<br>
>> >> 200 atoms of 3 different elements (Mn, Ba, and Sb). From your<br>
>> advise, I<br>
>> >> think will switch to PBE.<br>
>> ><br>
>> > gradient-corrected functionals have just a small overhead wrt LDA.<br>
>> > They don't do miracles either : Mn-based systems may or may not<br>
>> > be well described by plain (i.e. gradient-corrected) DFT<br>
>> ><br>
>> > P.<br>
>> > --<br>
>> > Paolo Giannozzi, Democritos and University of Udine, Italy<br>
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>><br>
>><br>
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