<DIV>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.</DIV>
<DIV> </DIV>
<DIV>Best,</DIV>
<DIV> </DIV>
<DIV>Stargmoon<BR><BR><B><I>jrosad2 <jrosad2@uic.edu></I></B> wrote:</DIV>
<BLOCKQUOTE class=replbq style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid">Hello,<BR><BR>I think the lm list looks okay, for (+-l,l-2m) the sets should be (1,1),(-1,1) <BR>for m=0 and for m=1 gives (1,-1) and (-1,-1)... I'm not an expert but I've <BR>negative m values are not valid and (-1,0), (-2,0),...(-n,0) never seem to be <BR>included in the lm-list, though I have no idea why. Maybe someone can <BR>explain?<BR><BR>Javier<BR><BR>>===== Original Message From "Jorissen Kevin" <KEVIN.JORISSEN@UA.AC.BE>=====<BR>>Hello,<BR>>the lm-list is usually read and used explicitly, which sounds like the order <BR>doesn't matter, but I'm not sure (perhaps the last value is used as 'maximum' <BR>somehow)? Better play safe and put them in the right order, unless someone <BR>else tells us it's okay not to.<BR>>How I got them : 1/ I remember finding something about it in the old archives <BR>which gave some examples; 2/ for pointgroup "1" it's not very
difficult, <BR>obviously ;-).<BR>>As for the second atom, it would surprise me to find a mistake in the l=1 <BR>group, since I definitely took that from wien and only added l=7 tot 10 <BR>myself. But who knows, it's a file I haven't used in a while.<BR>><BR>><BR>><BR>>Kevin Jorissen<BR>><BR>>EMAT - Electron Microscopy for Materials Science <BR>(http://webhost.ua.ac.be/emat/)<BR>>Dept. of Physics<BR>><BR>>UA - Universiteit Antwerpen<BR>>Groenenborgerlaan 171<BR>>B-2020 Antwerpen<BR>>Belgium<BR>><BR>>tel +32 3 2653249<BR>>fax + 32 3 2653257<BR>>e-mail kevin.jorissen@ua.ac.be<BR>><BR>><BR>>________________________________<BR>><BR>>Van: wien-admin@zeus.theochem.tuwien.ac.at namens stargmoon<BR>>Verzonden: do 20-1-2005 3:17<BR>>Aan: wien@zeus.theochem.tuwien.ac.at<BR>>Onderwerp: RE: [Wien] LMMAX again<BR>><BR>><BR>>Dear Kevin,<BR>><BR>>First of all, thanks a lot for your reply. But I still !
have
questions.<BR>><BR>>In your example, the second sort has point group "m", so its LM combination <BR>should take (+-l,l-2m). As "l" takes value 1, there are supposed to have four <BR>sets of LM, that is, (1,0),(1,1),(-1,0) and (-1,1), I think. However I can't <BR>find (-1,0) in the corresponding line (second line) in your .in2 file. Am I <BR>right?<BR>><BR>>By the way, how do you get the LM combinations up to L=10? Do you just change <BR>the default value 6 to 10 in the source code directly? If I add it by hand, <BR>does the order of the LM list matter?<BR>><BR>>Looking forward to your reply!<BR>><BR>>Best,<BR>><BR>>Stargmoon<BR>><BR>><BR>><BR>><BR>><BR>>Jorissen Kevin <KEVIN.JORISSEN@UA.AC.BE>wrote:<BR>><BR>> Did you enter them in 'fixed format'?<BR>> Here's an example for TiO:<BR>> 0 0 4 0 4 4 6 0 6 4 8 0 8 4 8 8<BR>> 0 0 4 0 4 4 6 0 6 4 8 0 8 4 8 8<BR>><BR>> And this is a (working) example for KC60 :<BR>!
>
tsm2.cmi.ua.ac.be> more vijf.in2<BR>> TOT (TOT,FOR,QTL,EFG,FERMI)<BR>> -9.0 249.0 0.50 0.05 EMIN, NE, ESEPERMIN, ESEPER0<BR>> TETRA 0.000 (GAUSS,ROOT,TEMP,TETRA,ALL eval)<BR>> 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<BR>> 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<BR>> -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<BR>> 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<BR>> -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<BR>> 10 8 1010<BR>> 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<BR>> 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<BR>> 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<BR>> -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<BR>> -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<BR>> 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<BR>> 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<BR>> 10 2 10 3 10 4 10 5 10 6 10 7 10 8 10 9 1010<BR>> 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<BR>> 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<BR>> 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<BR>> -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<BR>> -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<BR>> 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<BR>> 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<BR>> 10 2 10 3 10 4 10 5 10 6 10 7 ! 10 8 10 9 1010<BR>> 20. GMAX<BR>> FILE FILE/NOFILE write recprlist<BR>><BR>> where the point symmetry of the four positions is the following (from
<BR>case.outputsgroup) :<BR>> Sort number: 1<BR>> Names of point group: m-3 2/m-3 Th<BR>> Sort number: 2<BR>> Names of point group: m m Cs<BR>> Sort number: 3<BR>> Names of point group: 1 1 C1<BR>> Sort number: 3<BR>> Names of point group: 1 1 C1<BR>><BR>> The exact number of spaces is important! In my example for KC60, lines end <BR>only with 1010 (other 'new lines' due to copy/paste, sorry).<BR>><BR>> Hope this will do,<BR>><BR>> Kevin Jorissen<BR>><BR>> EMAT - Electron Microscopy for Materials Science <BR>(http://webhost.ua.ac.be/emat/)<BR>> Dept. of Physics<BR>><BR>> UA - Universiteit Antwerpen<BR>> Groenenborgerlaan 171<BR>> B-2020 Antwerpen<BR>> Belgium<BR>><BR>> tel +32 3 2653249<BR>> fax + 32 3 2653257<BR>> e-mail kevin.jorissen@ua.ac.be<BR>><BR>><BR>> ________________________________<BR>><BR>> Van: wien-admin@zeus.theochem.tuwien.ac.at namens stargmoon<BR>> Verzonden: wo
19-1-2005 18:27<BR>> Aan: Wien@zeus.theochem.tuwien.ac.at<BR>> Onderwerp: [Wien] LMMAX again<BR>><BR>><BR>> Dear WIEN community,<BR>><BR>> A couple of days ago, I asked a question about LMMAX here and Kevin's answer <BR>helped me a lot. However, when I try to add LM list manually, I meet problems. <BR>For example, with a site symmetry "2/M", as listed in Table7.39 in usersguide, <BR>the LM combination should be (+-2l,2m). So I try to set l=0,1,2,3, (m=0,1,...l <BR>for each l) in order to reproduce the default lmmax up to 6, and I get 19 LM <BR>combinations manually. However, I only got 16 LM combinations after I run <BR>"SYMMETRY". Those three (-2,0) (-4,0) and (-6,0) do not show up in the LM list <BR>obtained from SYMMETRY. What's the problem here? Or I did something wrong? <BR>Your reply will be highly appreciated.<BR>><BR>> Best,<BR>><BR>> Stargmoon<BR>><BR>> ________________________________<BR>><BR>> Do you Yahoo!?<BR>> Ya!
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