[Wien] lapw2.error in big system

Jorissen Kevin Kevin.Jorissen at ua.ac.be
Fri Jan 9 14:17:08 CET 2004

For large cases, that's perfectly possible.
I just had a case with 40 inequivalent atoms, where rkmax was reduced from 7 to 6.31; NMATMAX was set to 9000 on my computer.  That is a real case (ie, lapw1 and not lapw1c).
This case has NE = 1300 by the way, the total number of atoms in the unit cell is 162.

	-----Oorspronkelijk bericht----- 
	Van: 翠玉 耿 [mailto:cygeng77 at yahoo.com.cn] 
	Verzonden: vr 1/9/2004 1:00 
	Aan: wien at zeus.theochem.tuwien.ac.at 
	Onderwerp: Re: [Wien] lapw2.error in big system
	Dear prof.:
	But I have set NMATMAX=10000, NUME=2000 already. I think the parameters is big enough, so why there is a ":WARN :      WARNING: RKmax reduced due to NMATMAX" and an error in lapw2.error?
	Best regards
	Peter Blaha <pblaha at zeus.theochem.tuwien.ac.at> wrote:

		> > Thanks for your reply. Can you tell me the value I should set for NUME?
		> No, unless you tell me how many (valence) electrons your system has. You can
		> find this in NE of case.in2 (as mentioned in the previous mail).
		> P.Blaha
		> Dear prof.:
		> The NE of case.in2 is 1783. Thanks again.
		One band holds 2 electrons !! (non-spinpolarized case), thus NUME must be
		at least 1783/2. Put it larger (especially if you are also interested
		in unoccupied states), like NUME=1000
		PS: For such a large case, I hope you have a big computer!!! and could increase
		NMATMAX, so that you can get a reasonable :RKM
		Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
		Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
		Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/
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