[Wien] LMMAX again

[stargmoon]

Thanks Kevin's reply and Javier's correction on my mistake on the sets for (+-l,l-2m). But I still don't know why negative m values are not valid, and why (-1,0), (-2,0),...,(-n,0) never show up in the LM list. Please help me if you know the answer.
 
Best,
 
Stargmoon

jrosad2 <jrosad2 at uic.edu> wrote:
Hello,

I think the lm list looks okay, for (+-l,l-2m) the sets should be (1,1),(-1,1) 
for m=0 and for m=1 gives (1,-1) and (-1,-1)... I'm not an expert but I've 
negative m values are not valid and (-1,0), (-2,0),...(-n,0) never seem to be 
included in the lm-list, though I have no idea why. Maybe someone can 
explain?

Javier

>===== Original Message From "Jorissen Kevin" =====
>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 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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