On Mon, Feb 23, 2009 at 7:28 PM, Gabriele Sclauzero <sclauzer at sissa.it>wrote:
> Dear Hai-Ping, > > lan haiping wrote: > > Hi , Gabriele, > > Thanks for this emphasis. > > I do wonder about any tricks to treat DOS or > > other nscf calculations with explicit kpoints set. > > What kind of tricks are you thinking of? I don't use any 'trick', but maybe > there are. > I usually do DOS/PDOS calculations starting from nscf k-point sets > generated automatically > (with or without offset, this should affect more or less convergency > depending on the > system, I think), so that weights are computed automatically and the > hamiltonian is > diagonlized only for points in the IBZ. In this way you can easily check > convergence of > the quantity you're interested in by simply increasing the grid size. Thanks for sharing your experience . Due to my laziness, i havenot ever tried to use explicite kpoint sets but MP grids to sample BZ . This is why i do wonder about . > > In fact , my previous works of nscf calculations on DOS ,charge density > > and electrostaic potential et al were adopted MP grids. > > What are MP grids? Do you mean Monkhorst Pack grids? Yes, I do mean this scheme for BZ sampling. > > Maybe a more efficient way to converge faster DOS is to adopt the > tetrahedra method, but > I've never practiced with it (I don't know if it has been implemented for > all cases, such > as noncolinear, spin orbit, ...) > thanks again . > GS > > > > > Regards, > > > > On Mon, Feb 23, 2009 at 5:16 PM, Gabriele Sclauzero <sclauzer at sissa.it > > <mailto:sclauzer at sissa.it>> wrote: > > > > > > lan haiping wrote: > > > Hi, the weights of kpoints can be set to any value as decribed > > in the Doc. > > > > You're right, but for this type of calculation only. Please be > > careful that's not the case > > in nscf calculations that will be used for DOS like calculations, > > for instance (maybe > > that's obvious, but I just wanted to point it out). > > > > Regards, > > > > GS > > > > > > > > On Mon, Feb 23, 2009 at 3:21 PM, yccheng.nju > > <yccheng.nju at gmail.com <mailto:yccheng.nju at gmail.com> > > > <mailto:yccheng.nju at gmail.com <mailto:yccheng.nju at gmail.com>>> > wrote: > > > > > > You should set all number to "1" in the fourth column in > kpoints. > > > You have 311 K points, why you just give 5 in the input file. > The > > > error message have told you what your problem is ! > > > > > > > > -- > > > > > > o ------------------------------------------------ o > > | Gabriele Sclauzero, PhD Student | > > | c/o: SISSA & CNR-INFM Democritos, | > > | via Beirut 2-4, 34014 Trieste (Italy) | > > | email: sclauzer at sissa.it <mailto:sclauzer at sissa.it> > > | > > | phone: +39 040 3787 511 | > > | skype: gurlonotturno | > > o ------------------------------------------------ o > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org> > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > > > > > > -- > > Hai-Ping Lan > > Department of Electronics , > > Peking University , Bejing, 100871 > > lanhaiping at gmail.com <mailto:lanhaiping at gmail.com>, hplan at > > pku.edu.cn > > <mailto:hplan at pku.edu.cn> > > > > > > ------------------------------------------------------------------------ > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > -- > > > o ------------------------------------------------ o > | Gabriele Sclauzero, PhD Student | > | c/o: SISSA & CNR-INFM Democritos, | > | via Beirut 2-4, 34014 Trieste (Italy) | > | email: sclauzer at sissa.it | > | phone: +39 040 3787 511 | > | skype: gurlonotturno | > o ------------------------------------------------ o > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Hai-Ping Lan Department of Electronics , Peking University , Bejing, 100871 lanhaiping at gmail.com, hplan at pku.edu.cn -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090223/fe2c5e8a/attachment-0001.htm
