<br><br><div class="gmail_quote">On Mon, Feb 23, 2009 at 7:28 PM, Gabriele Sclauzero <span dir="ltr"><<a href="mailto:sclauzer@sissa.it">sclauzer@sissa.it</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 Hai-Ping,<br>
<div class="Ih2E3d"><br>
lan haiping wrote:<br>
> Hi , Gabriele,<br>
> Thanks for this emphasis.<br>
> I do wonder about any tricks to treat DOS or<br>
> other nscf calculations with explicit kpoints set.<br>
<br>
</div>What kind of tricks are you thinking of? I don't use any 'trick', but maybe there are.<br>
I usually do DOS/PDOS calculations starting from nscf k-point sets generated automatically<br>
(with or without offset, this should affect more or less convergency depending on the<br>
system, I think), so that weights are computed automatically and the hamiltonian is<br>
diagonlized only for points in the IBZ. In this way you can easily check convergence of<br>
the quantity you're interested in by simply increasing the grid size.</blockquote><div>Thanks for sharing your experience . Due to <br>my laziness, i havenot ever tried to use explicite kpoint sets but MP grids to sample BZ . This is why i do wonder about .<br>
<br></div><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"><br><div class="Ih2E3d">
> In fact , my previous works of nscf calculations on DOS ,charge density<br>
> and electrostaic potential et al were adopted MP grids.<br>
<br>
</div>What are MP grids? Do you mean Monkhorst Pack grids?</blockquote><div>Yes, I do mean this scheme for BZ sampling. <br></div><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
<br>
Maybe a more efficient way to converge faster DOS is to adopt the tetrahedra method, but<br>
I've never practiced with it (I don't know if it has been implemented for all cases, such<br>
as noncolinear, spin orbit, ...)<br>
</blockquote><div><br>thanks again .<br> <br></div><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">GS<br><div class="Ih2E3d">
<br>
><br>
> Regards,<br>
><br>
> On Mon, Feb 23, 2009 at 5:16 PM, Gabriele Sclauzero <<a href="mailto:sclauzer@sissa.it">sclauzer@sissa.it</a><br>
</div><div class="Ih2E3d">> <mailto:<a href="mailto:sclauzer@sissa.it">sclauzer@sissa.it</a>>> wrote:<br>
><br>
><br>
> lan haiping wrote:<br>
> > Hi, the weights of kpoints can be set to any value as decribed<br>
> in the Doc.<br>
><br>
> You're right, but for this type of calculation only. Please be<br>
> careful that's not the case<br>
> in nscf calculations that will be used for DOS like calculations,<br>
> for instance (maybe<br>
> that's obvious, but I just wanted to point it out).<br>
><br>
> Regards,<br>
><br>
> GS<br>
><br>
> ><br>
> > On Mon, Feb 23, 2009 at 3:21 PM, yccheng.nju<br>
> <<a href="mailto:yccheng.nju@gmail.com">yccheng.nju@gmail.com</a> <mailto:<a href="mailto:yccheng.nju@gmail.com">yccheng.nju@gmail.com</a>><br>
</div><div class="Ih2E3d">> > <mailto:<a href="mailto:yccheng.nju@gmail.com">yccheng.nju@gmail.com</a> <mailto:<a href="mailto:yccheng.nju@gmail.com">yccheng.nju@gmail.com</a>>>> wrote:<br>
> ><br>
> > You should set all number to "1" in the fourth column in kpoints.<br>
> > You have 311 K points, why you just give 5 in the input file. The<br>
> > error message have told you what your problem is !<br>
> ><br>
> ><br>
> --<br>
><br>
><br>
> o ------------------------------------------------ o<br>
> | Gabriele Sclauzero, PhD Student |<br>
> | c/o: SISSA & CNR-INFM Democritos, |<br>
> | via Beirut 2-4, 34014 Trieste (Italy) |<br>
</div>> | email: <a href="mailto:sclauzer@sissa.it">sclauzer@sissa.it</a> <mailto:<a href="mailto:sclauzer@sissa.it">sclauzer@sissa.it</a>><br>
<div class="Ih2E3d">> |<br>
> | phone: +39 040 3787 511 |<br>
> | skype: gurlonotturno |<br>
> o ------------------------------------------------ o<br>
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><br>
> --<br>
> Hai-Ping Lan<br>
> Department of Electronics ,<br>
> Peking University , Bejing, 100871<br>
</div>> <a href="mailto:lanhaiping@gmail.com">lanhaiping@gmail.com</a> <mailto:<a href="mailto:lanhaiping@gmail.com">lanhaiping@gmail.com</a>>, <a href="mailto:hplan@pku.edu.cn">hplan@pku.edu.cn</a><br>
> <mailto:<a href="mailto:hplan@pku.edu.cn">hplan@pku.edu.cn</a>><br>
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--<br>
<br>
<br>
o ------------------------------------------------ o<br>
| Gabriele Sclauzero, PhD Student |<br>
| c/o: SISSA & CNR-INFM Democritos, |<br>
| via Beirut 2-4, 34014 Trieste (Italy) |<br>
| email: <a href="mailto:sclauzer@sissa.it">sclauzer@sissa.it</a> |<br>
| phone: +39 040 3787 511 |<br>
| skype: gurlonotturno |<br>
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</div></div></blockquote></div><br><br clear="all"><br>-- <br>Hai-Ping Lan <br>Department of Electronics ,<br>Peking University , Bejing, 100871<br><a href="mailto:lanhaiping@gmail.com">lanhaiping@gmail.com</a>, <a href="mailto:hplan@pku.edu.cn">hplan@pku.edu.cn</a><br>