<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div><font size="3">Dear Prof. </font><span style="font-family: Arial; font-size: 13px; ">Laurence</span><font size="3">,</font></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: 'times new roman', 'new york', times, serif; background-color: transparent; font-style: normal; "><font size="3">Yes. Pt3 has 50% occupancy. Please, guide me on how to get the structure file correctly.</font></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: 'times new roman', 'new york', times, serif; background-color: transparent; font-style: normal; "><font size="3"><br></font></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: 'times new roman', 'new york', times, serif; background-color: transparent; font-style: normal; "><font size="3">Thanks for your help. </font></div><div
style="font-family: 'times new roman', 'new york', times, serif; font-size: 12pt; "><br></div><div style="font-family: 'times new roman', 'new york', times, serif; font-size: 12pt; "><div style="font-family: 'times new roman', 'new york', times, serif; font-size: 12pt; "><div class="y_msg_container"><div id="yiv3489005198"><div><div style="color: rgb(0, 0, 0); background-color: rgb(255, 255, 255); font-family: 'times new roman', 'new york', times, serif; font-size: 12pt; "><div style="font-family: 'times new roman', 'new york', times, serif; font-size: 12pt; "><div style="font-family: 'times new roman', 'new york', times, serif; font-size: 12pt; "><div dir="ltr"><br> <font size="2" face="Arial"> <b><span style="font-weight:bold;">From:</span></b>
Laurence Marks <L-marks@northwestern.edu><br> <b><span style="font-weight:bold;">To:</span></b> "wien@zeus.theochem.tuwien.ac.at" <wien@zeus.theochem.tuwien.ac.at> <br> <b><span style="font-weight:bold;">Sent:</span></b> Friday, May 31, 2013 3:58 PM<br> <b><span style="font-weight:bold;">Subject:</span></b> Re: [Wien] LAPW Crashes-Please help<br> </font> </div> <div class="yiv3489005198y_msg_container"><br>And it is obviously wrong, as I said, unless atom Pt3 has 50% occupancy.<br><br>On Fri, May 31, 2013 at 2:34 PM, Alex Animalu <<a rel="nofollow" ymailto="mailto:ibr32@yahoo.com" target="_blank" href="mailto:ibr32@yahoo.com">ibr32@yahoo.com</a>> wrote:<br>><br>> Dear Lawrence,<br>> I used an XRD data from experiment. The space group they gave is P-1 (sg.<br>> No. 2). Please, your help will be highly appreciated.<br>><br>> The exact XRD data is shown below:<br>><br>> Unit cell parameters a=8.759(4) °A ,
b=8.759(4) °A , c=10.641(5) °A , V<br>>
=788.1(6) °A3<br>> alpha=94.744(5), beta=104.335(5), gamma=90.044(3)<br>><br>> site Wyck x/a y/b z/c<br>> Ca1 2i 0.3655(4) 0.1218(4) 0.2330(4)<br>> Ca2 2i 0.7745(4) -0.0751(4) 0.2352(4)<br>> Ca3 2i 0.4386(4) 0.4798(4) 0.7947(4)<br>> Ca4 2i 0.0284(4) 0.6810(4) 0.7658(4)<br>> Ca5 2i 0.1688(4) 0.7278(4) 0.2336(4)<br>> Fe1 2i 0.1521(7) 0.5495(8) 0.5001(6)<br>> Fe2 2i 0.2521(7 0.2518(7) 0.4986(6)<br>> Fe3 2i 0.3494(5) -0.0501(6) 0.5004(4)<br>> Fe4 2i 0.0498(7) -0.1517(7) 0.4977(5)<br>> Fe5 2i 0.4516(8) 0.6481(9) 0.5012(8)<br>> Pt1 2i 0 0.5 0<br>> Pt2 2i 0.5 0 0<br>> Pt3 2i -0.01687(17) -0.00552(17) -0.05612(16)<br>> As1 2i 0.11089(19) 0.03715(19) 0.36734(18)<br>> As2 2i 0.50913(19) -0.16606(19) 0.36329(18)<br>> As3 2i 0.70762(19) 0.23873(19) 0.36320(18)<br>> As4 2i 0.68943(19) 0.56295(19) 0.63737(17)<br>> As5 2i 0.09241(19) 0.36517(19) 0.63661(18)<br>> As6 2i 0.7344(2) 0.40095(19)
0.00012(19)<br>> As7 2i 0.4011(2) 0.2652(2) -0.00063(19)<br>> As8 2i 0.2432(2) 0.8819(2) -0.0001(2)<br>> As9 2i 0.1184(2) 0.2435(2) -0.0001(2)<br>><br>> From: Laurence Marks <<a rel="nofollow" ymailto="mailto:L-marks@northwestern.edu" target="_blank" href="mailto:L-marks@northwestern.edu">L-marks@northwestern.edu</a>><br>> To: A Mailing list for WIEN2k users <<a rel="nofollow" ymailto="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank" href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a>><br>> Sent: Friday, May 31, 2013 12:57 PM<br>> Subject: Re: [Wien] LAPW Crashes-Please help<br>><br>> There is a mistake in your structure file. If you look at it you will<br>> find that atom 13 is inversion symmetry related to itself at a<br>> distance of 1.15 Angstroms, which is unreasonable. Did you straight<br>> input a cif file which had partial occupancies? Wien2k does not<br>>
understand these (perhaps worth a patch by someone). You will
need to<br>> work through what it really should be, perhaps reducing the symmetry<br>> or something else; maybe you have the wrong spacegroup.<br>><br>> N.B., as a general rule I suggest looking at the struct file with a<br>> viewer. In far too many cases bad structures is is the source of<br>> problems. Xcrygren is OK although I prefer Atoms and there are a few<br>> others on the web.<br>><br>> On Fri, May 31, 2013 at 11:34 AM, Alex Animalu <<a rel="nofollow" ymailto="mailto:ibr32@yahoo.com" target="_blank" href="mailto:ibr32@yahoo.com">ibr32@yahoo.com</a>> wrote:<br>>> Dear All,<br>>> I am using Wienk-2012 version and my structure is triclinic which does not<br>>> even complete one cycle as it crashes in the lapw1 with error "no energy<br>>> limit found for L = 0". It doesn't even specify for which of the atoms<br>>> this<br>>> occurs. I have searched the mailing list and tried every
suggestions, none<br>>>
helped. Obvious reasons for this has mainly be linked to the structure<br>>> file.<br>>> Kindly see as attached my struct file. I have one question here. As it is<br>>> stated in the UG, heavier atoms should have bigger RMT. This is not the<br>>> case<br>>> in this structure file which I obtained using setrmt. For instance, that<br>>> for<br>>> Pt is far less than that for O.<br>>><br>>> Please your kindly help will be highly appreciated.<br>><br>><br>><br>> --<br>> Professor Laurence Marks<br>> Department of Materials Science and Engineering<br>> Northwestern University<br>> www.numis.northwestern.edu 1-847-491-3996<br>> "Research is to see what everybody else has seen, and to think what<br>> nobody else has thought"<br>> Albert Szent-Gyorgi<br>> _______________________________________________<br>> Wien mailing list<br>> <a rel="nofollow"
ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>> <a rel="nofollow" target="_blank" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>> SEARCH the MAILING-LIST at:<br>> <a rel="nofollow" target="_blank" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>><br>><br>><br>><br><br><br><br>-- <br>Professor Laurence Marks<br>Department of Materials Science and Engineering<br>Northwestern University<br>www.numis.northwestern.edu 1-847-491-3996<br>"Research is to see what everybody else has seen, and to think what<br>nobody else has thought"<br>Albert Szent-Gyorgi<br>_______________________________________________<br>Wien mailing list<br><a rel="nofollow"
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