Hi , Gabriele, Thanks for this emphasis. I do wonder about any tricks to treat DOS or other nscf calculations with explicit kpoints set. In fact , my previous works of nscf calculations on DOS ,charge density and electrostaic potential et al were adopted MP grids.
Regards, On Mon, Feb 23, 2009 at 5:16 PM, Gabriele Sclauzero <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>> 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 | > | 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/d5f9b9a7/attachment.htm
