<html><body><div style="color:#000; background-color:#fff; 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; "><span><br></span></div><div style="font-family: 'times new roman', 'new york', times, serif; font-size: 12pt; ">Dear Lawrence,</div><div style="font-family: 'times new roman', 'new york', times, serif; font-size: 12pt; ">I used an XRD data from experiment. The space group they gave is P-1 (sg. No. 2). Please, your help will be highly appreciated.</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: 16px; color: rgb(0, 0, 0); background-color: transparent; font-style: normal; ">The exact XRD data is shown below:</div><div style="font-family: 'times new roman', 'new york', times, serif; font-size: 16px; color:
rgb(0, 0, 0); background-color: transparent; font-style: normal; "><br></div><div style="background-color: transparent; "><div style="background-color: transparent; ">Unit cell parameters a=8.759(4) °A , b=8.759(4) °A , c=10.641(5) °A , V =788.1(6) °A3</div><div style="background-color: transparent; ">alpha=94.744(5), beta=104.335(5), gamma<span style="background-color: transparent; ">=90.044(3)</span></div></div><div style="font-family: 'times new roman', 'new york', times, serif; font-size: 16px; color: rgb(0, 0, 0); background-color: transparent; font-style: normal; "><br></div><div style="background-color: transparent; "><div style="background-color: transparent; ">site Wyck x/a y/b z/c</div><div style="background-color: transparent; ">Ca1 2i 0.3655(4) 0.1218(4) 0.2330(4)</div><div style="background-color: transparent; ">Ca2 2i 0.7745(4) -0.0751(4) 0.2352(4)</div><div style="background-color: transparent; ">Ca3 2i 0.4386(4) 0.4798(4)
0.7947(4)</div><div style="background-color: transparent; ">Ca4 2i 0.0284(4) 0.6810(4) 0.7658(4)</div><div style="background-color: transparent; ">Ca5 2i 0.1688(4) 0.7278(4) 0.2336(4)</div><div style="background-color: transparent; ">Fe1 2i 0.1521(7) 0.5495(8) 0.5001(6)</div><div style="background-color: transparent; ">Fe2 2i 0.2521(7 0.2518(7) 0.4986(6)</div><div style="background-color: transparent; ">Fe3 2i 0.3494(5) -0.0501(6) 0.5004(4)</div><div style="background-color: transparent; ">Fe4 2i 0.0498(7) -0.1517(7) 0.4977(5)</div><div style="background-color: transparent; ">Fe5 2i 0.4516(8) 0.6481(9) 0.5012(8)</div><div style="background-color: transparent; ">Pt1 2i 0 0.5 0</div><div style="background-color: transparent; ">Pt2 2i 0.5 0 0</div><div style="background-color: transparent; ">Pt3 2i -0.01687(17) -0.00552(17) -0.05612(16)</div><div style="background-color: transparent; ">As1 2i 0.11089(19) 0.03715(19) 0.36734(18)</div><div
style="background-color: transparent; ">As2 2i 0.50913(19) -0.16606(19) 0.36329(18)</div><div style="background-color: transparent; ">As3 2i 0.70762(19) 0.23873(19) 0.36320(18)</div><div style="background-color: transparent; ">As4 2i 0.68943(19) 0.56295(19) 0.63737(17)</div><div style="background-color: transparent; ">As5 2i 0.09241(19) 0.36517(19) 0.63661(18)</div><div style="background-color: transparent; ">As6 2i 0.7344(2) 0.40095(19) 0.00012(19)</div><div style="background-color: transparent; ">As7 2i 0.4011(2) 0.2652(2) -0.00063(19)</div><div style="background-color: transparent; ">As8 2i 0.2432(2) 0.8819(2) -0.0001(2)</div><div style="background-color: transparent; ">As9 2i 0.1184(2) 0.2435(2) -0.0001(2)</div></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="yiv5553448153"><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> A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> <br> <b><span style="font-weight:bold;">Sent:</span></b> Friday, May 31, 2013 12:57 PM<br> <b><span style="font-weight:bold;">Subject:</span></b> Re: [Wien] LAPW Crashes-Please help<br> </font> </div> <div class="yiv5553448153y_msg_container"><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 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 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 case<br>> in this
structure file which I obtained
using setrmt. For instance, that 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: <a rel="nofollow" target="_blank"
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