[Wien] LMMAX again

Thu Jan 20 10:32:30 CET 2005

Hello,
the lm-list is usually read and used explicitly, which sounds like the order doesn't matter, but I'm not sure (perhaps the last value is used as 'maximum' somehow)?  Better play safe and put them in the right order, unless someone else tells us it's okay not to.
How I got them : 1/ I remember finding something about it in the old archives which gave some examples; 2/ for pointgroup "1" it's not very difficult, obviously ;-).
As for the second atom, it would surprise me to find a mistake in the l=1 group, since I definitely took that from wien and only added l=7 tot 10 myself.  But who knows, it's a file I haven't used in a while.

Kevin Jorissen

EMAT - Electron Microscopy for Materials Science   (http://webhost.ua.ac.be/emat/)
Dept. of Physics

UA - Universiteit Antwerpen
Groenenborgerlaan 171
B-2020 Antwerpen
Belgium

tel  +32 3 2653249
fax + 32 3 2653257
e-mail kevin.jorissen at ua.ac.be

________________________________

Van: wien-admin at zeus.theochem.tuwien.ac.at namens stargmoon
Verzonden: do 20-1-2005 3:17
Aan: wien at zeus.theochem.tuwien.ac.at
Onderwerp: RE: [Wien] LMMAX again

Dear Kevin,

First of all, thanks a lot for your reply.  But I still have questions.

In your example, the second sort has point group "m", so its LM combination should take (+-l,l-2m). As "l" takes value 1, there are supposed to have four sets of LM, that is, (1,0),(1,1),(-1,0) and (-1,1), I think. However I can't find (-1,0) in the corresponding line (second line) in your .in2 file. Am I right?

By the way, how do you get the LM combinations up to L=10? Do you just change the default value 6 to 10 in the source code directly? If I add it by hand, does the order of the LM list matter?

Looking forward to your reply!

Best,

Stargmoon

Jorissen Kevin <Kevin.Jorissen at ua.ac.be> wrote:

	Did you enter them in 'fixed format'?
	Here's an example for TiO:
	0 0 4 0 4 4 6 0 6 4 8 0 8 4 8 8
	0 0 4 0 4 4 6 0 6 4 8 0 8 4 8 8

	And this is a (working) example for KC60 :
	tsm2.cmi.ua.ac.be> more vijf.in2
	TOT (TOT,FOR,QTL,EFG,FERMI)
	-9.0 249.0 0.50 0.05 EMIN, NE, ESEPERMIN, ESEPER0
	TETRA 0.000 (GAUSS,ROOT,TEMP,TETRA,ALL eval)
	0 0 4 0 4 4 6 0 6 4 6 2 6 6 8 0 8 4 8 8 10 0 10 2 10 4 10 6 10 8 1010
	0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1
	-5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 -7 7 -7 5 -7 3 -7 1
	7 1 7 3 7 5 7 7 -8 8 -8 6 -8 4 -8 2 8 0 8 2 8 4 8 6 8 8 -9 9 -9 7 -9 5
	-9 3 -9 1 9 1 9 3 9 5 9 7 9 9-1010-10 8-10 6-10 4-10 2 10 0 10 2 10 4 10 6
	10 8 1010
	0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3
	4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3! -5 3
	5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6
	-6 6 -7 7 -7 6 -7 5 -7 4 -7 3 -7 2 -7 1 7 0 7 1 7 2 7 3 7 4 7 5 7 6 7 7
	-8 8 -8 7 -8 6 -8 5 -8 4 -8 3 -8 2 -8 1 8 0 8 1 8 2 8 3 8 4 8 5 8 6 8 7
	8 8 -9 9 -9 8 -9 7 -9 6 -9 5 -9 4 -9 3 -9 2 -9 1 9 0 9 1 9 2 9 3 9 4 9 5
	9 6 9 7 9 8 9 9-1010-10 9-10 8-10 7-10 6-10 5-10 4-10 3-10 2-10 1 10 0 10 1
	10 2 10 3 10 4 10 5 10 6 10 7 10 8 10 9 1010
	0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3
	4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3
	5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6
	-6 6 -7 7 -7 6 -7 5 -7 4 -7 3 -7 2 -7 1 7 0 7 1 7 2 7 3 7 4 7 5 7 6 7 7
	-8 8 -8 7 -8 6 -8 5 -8 4 -8 3 -8 2 -8 1 8 0 8 1 8 2 8 3 8 4 8 5 8 6 8 7
	8 8 -9 9 -9 8 -9 7 -9 6 -9 5 -9 4 -9 3 -9 2 -9 1 9 0 9 1 9 2 9 3 9 4 9 5
	9 6 9 7 9 8 9 9-1010-10 9-10 8-10 7-10 6-10 5-10 4-10 3-10 2-10 1 10 0 10 1
	10 2 10 3 10 4 10 5 10 6 10 7 ! 10 8 10 9 1010
	20. GMAX
	FILE FILE/NOFILE write recprlist

	where the point symmetry of the four positions is the following (from case.outputsgroup) :
	Sort number: 1
	Names of point group: m-3 2/m-3 Th
	Sort number: 2
	Names of point group: m m Cs
	Sort number: 3
	Names of point group: 1 1 C1
	Sort number: 3
	Names of point group: 1 1 C1

	The exact number of spaces is important! In my example for KC60, lines end only with 1010 (other 'new lines' due to copy/paste, sorry).

	Hope this will do,

	Kevin Jorissen

	EMAT - Electron Microscopy for Materials Science (http://webhost.ua.ac.be/emat/)
	Dept. of Physics

	UA - Universiteit Antwerpen
	Groenenborgerlaan 171
	B-2020 Antwerpen
	Belgium

	tel +32 3 2653249
	fax + 32 3 2653257
	e-mail kevin.jorissen at ua.ac.be

	________________________________

	Van: wien-admin at zeus.theochem.tuwien.ac.at namens stargmoon
	Verzonden: wo 19-1-2005 18:27
	Aan: Wien at zeus.theochem.tuwien.ac.at
	Onderwerp: [Wien] LMMAX again

	Dear WIEN community,

	A couple of days ago, I asked a question about LMMAX here and Kevin's answer helped me a lot. However, when I try to add LM list manually, I meet problems. For example, with a site symmetry "2/M", as listed in Table7.39 in usersguide, the LM combination should be (+-2l,2m). So I try to set l=0,1,2,3, (m=0,1,...l for each l) in order to reproduce the default lmmax up to 6, and I get 19 LM combinations manually. However, I only got 16 LM combinations after I run "SYMMETRY". Those three (-2,0) (-4,0) and (-6,0) do not show up in the LM list obtained from SYMMETRY. What's the problem here? Or I did something wrong? Your reply will be highly appreciated.

	Best,

	Stargmoon

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