<DIV>Dear Kevin,</DIV>
<DIV> </DIV>
<DIV>First of all, thanks a lot for your reply. But I still have questions.</DIV>
<DIV> </DIV>
<DIV>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?</DIV>
<DIV> </DIV>
<DIV>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?</DIV>
<DIV> </DIV>
<DIV>Looking forward to your reply!</DIV>
<DIV> </DIV>
<DIV>Best,</DIV>
<DIV> </DIV>
<DIV>Stargmoon</DIV>
<DIV> </DIV>
<DIV> </DIV>
<DIV> </DIV>
<DIV><BR><BR><B><I>Jorissen Kevin <Kevin.Jorissen@ua.ac.be></I></B> wrote:</DIV>
<BLOCKQUOTE class=replbq style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid">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 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 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 (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 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.<BR><BR>Best,<BR><BR>Stargmoon<BR><BR>________________________________<BR><BR>Do you Yahoo!?<BR>Yahoo! Mail <HTTP: protection.html static new_mail promotions.yahoo.com *http: security taglines mail_us us.rd.yahoo.com>- You care!
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