[Wien] LMMAX again

Thu Jan 20 03:17:56 CET 2005

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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