<p>A comment. In many cases "x patchsymm" will find errors like this.</p>
<p>---------------------------<br>
Professor Laurence Marks<br>
Department of Materials Science and Engineering<br>
Northwestern University<br>
<a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a> 1-847-491-3996<br>
"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>
Albert Szent-Gyorgi<br>
</p>
<div class="gmail_quote">On Aug 10, 2012 5:08 AM, "Kateryna Foyevtsova" <<a href="mailto:foyevtsova@th.physik.uni-frankfurt.de">foyevtsova@th.physik.uni-frankfurt.de</a>> wrote:<br type="attribution"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Thanks!<br>
<br>
eventually, converting the structure to .cif file using Vesta and then<br>
back with cif2struct plus running sgroup fixed the problem.<br>
<br>
Was the error message due to the old way of listing structural data<br>
being incompatible with wien2k expectations?<br>
<br>
What does it mean: "negative position in rstruc"?<br>
<br>
Bests,<br>
Kateryna<br>
<br>
<br>
On 10/08/12 11:56, Fecher, Gerhard wrote:<br>
> Check beta<br>
> check position of ATOM 3<br>
><br>
> are these correct ?<br>
><br>
> Ciao<br>
> Gerhard<br>
><br>
> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:<br>
> "I think the problem, to be quite honest with you,<br>
> is that you have never actually known what the question is."<br>
><br>
> ====================================<br>
> Dr. Gerhard H. Fecher<br>
> Institut of Inorganic and Analytical Chemistry<br>
> Johannes Gutenberg - University<br>
> 55099 Mainz<br>
> ________________________________________<br>
> Von: <a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.tuwien.ac.at</a> [<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.tuwien.ac.at</a>]&quot; im Auftrag von &quot;Kateryna Foyevtsova [<a href="mailto:foyevtsova@th.physik.uni-frankfurt.de">foyevtsova@th.physik.uni-frankfurt.de</a>]<br>
> Gesendet: Freitag, 10. August 2012 10:33<br>
> An: A Mailing list for WIEN2k users<br>
> Betreff: Re: [Wien] ERROR: negative position<br>
><br>
> Dear Gavin,<br>
><br>
> I am also getting this message<br>
><br>
> ERROR: negative position in rstruc. Please report<br>
><br>
> for the structure I append below.<br>
><br>
> Could you give a hint what is the problem and what should I fix to get<br>
> rid of it? I am using version 12.1.<br>
><br>
> Thanks!<br>
><br>
> Kateryna Foyevtsova<br>
><br>
><br>
> blebleble<br>
> CXZ LATTICE,NONEQUIV.ATOMS: 6 12 C2/m<br>
> MODE OF CALC=RELA unit=bohr<br>
> 10.299379 11.320134 17.839048 90.000000 89.999999127.340625<br>
> ATOM 1: X=0.00000000 Y=0.00000000 Z=0.50000000<br>
> MULT= 1 ISPLIT= 8<br>
> Na1 NPT= 781 R0=0.00010000 RMT= 2.0900 Z: 11.0<br>
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
> 0.0000000 1.0000000 0.0000000<br>
> 0.0000000 0.0000000 1.0000000<br>
> ATOM 2: X=0.50000002 Y=0.50000002 Z=0.66666667<br>
> MULT= 2 ISPLIT= 8<br>
> 2: X=0.49999998 Y=0.49999998 Z=0.33333333<br>
> Na2 NPT= 781 R0=0.00010000 RMT= 2.0900 Z: 11.0<br>
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
> 0.0000000 1.0000000 0.0000000<br>
> 0.0000000 0.0000000 1.0000000<br>
> ATOM 3: X=0.50000002 Y=0.50000002 Z=0.00000000<br>
> MULT= 1 ISPLIT= 8<br>
> Na3 NPT= 781 R0=0.00010000 RMT= 2.0900 Z: 11.0<br>
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
> 0.0000000 1.0000000 0.0000000<br>
> 0.0000000 0.0000000 1.0000000<br>
> ATOM 4: X=0.00000000 Y=0.00000000 Z=0.83333333<br>
> MULT= 2 ISPLIT= 8<br>
> 4: X=0.00000000 Y=0.00000000 Z=0.16666667<br>
> Ir1 NPT= 781 R0=0.00000500 RMT= 2.0500 Z: 77.0<br>
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
> 0.0000000 1.0000000 0.0000000<br>
> 0.0000000 0.0000000 1.0000000<br>
> ATOM 5: X=0.97333334 Y=0.21000000 Z=0.33333334<br>
> MULT= 4 ISPLIT= 8<br>
> 5: X=0.02666666 Y=0.79000000 Z=0.33333334<br>
> 5: X=0.02666666 Y=0.79000000 Z=0.66666666<br>
> 5: X=0.97333334 Y=0.21000000 Z=0.66666666<br>
> O 1 NPT= 781 R0=0.00010000 RMT= 1.8200 Z: 8.0<br>
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
> 0.0000000 1.0000000 0.0000000<br>
> 0.0000000 0.0000000 1.0000000<br>
> ATOM 6: X=0.47333333 Y=0.21000000 Z=0.50000000<br>
> MULT= 2 ISPLIT= 8<br>
> 6: X=0.52666667 Y=0.79000000 Z=0.50000000<br>
> O 2 NPT= 781 R0=0.00010000 RMT= 1.8200 Z: 8.0<br>
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
> 0.0000000 1.0000000 0.0000000<br>
> 0.0000000 0.0000000 1.0000000<br>
> 4 NUMBER OF SYMMETRY OPERATIONS<br>
> 1 0 0 0.00000000<br>
> 0 1 0 0.00000000<br>
> 0 0 1 0.00000000<br>
> 1<br>
> -1 0 0 0.00000000<br>
> 0-1 0 0.00000000<br>
> 0 0 1 0.00000000<br>
> 2<br>
> -1 0 0 0.00000000<br>
> 0-1 0 0.00000000<br>
> 0 0-1 0.00000000<br>
> 3<br>
> 1 0 0 0.00000000<br>
> 0 1 0 0.00000000<br>
> 0 0-1 0.00000000<br>
> 4<br>
><br>
><br>
><br>
><br>
> On 09/08/12 14:58, Gavin Abo wrote:<br>
>> What version of Wien2k are you using (cat $WIENROOT/VERSION)? Maybe you<br>
>> are not using the latest 12.1 with the fix in SRC_symmetry described at<br>
>> <a href="http://www.wien2k.at/reg_user/updates/" target="_blank">http://www.wien2k.at/reg_user/updates/</a>.<br>
>><br>
>> On 8/9/2012 2:05 AM, Mojtaba Zareii wrote:<br>
>>> Hi dear Prof. Blaha<br>
>>><br>
>>> I want to simulate the LaNi4.5Sn0.5H2.5 compound.<br>
>>> To do this, first I created the Struct file (case.struct) for LaNi5<br>
>>> compound and then used supercell prog to substitute Ni by Sn<br>
>>> (sepercell 1*1*2).<br>
>>> Then I wanted to put hydrogen atoms into the lattice structure<br>
>>> created from the previous stage. After putting H atoms at proper<br>
>>> coordinates, I followed the "initialize stage" to wien2k program find<br>
>>> proper space group. In this stage "x nn" complains and creates new<br>
>>> struct files. Accepted them and repeated this, until "nn" does not<br>
>>> find any error.<br>
>>> But in next stage, for X Symmetry stage an error stop the program to<br>
>>> be continued as follows:<br>
>>> "ERROR: negative position in rstruc. Please report<br>
>>> 0.004u 0.000s 0:00.00 0.0% 0+0k 0+0io 0pf+0w"<br>
>>><br>
>>> I have before seen such error which is due to rounding errors some<br>
>>> positions e.g. 0.500000001 Or 0.2499999999 when I used supercell prog,<br>
>>> But I could not solve this problem for this compound (I did it for one<br>
>>> atomic position as follows: I changed x=0.13600000 and Y=0.27200000<br>
>>> coordinates to X=0.135 and Y=0.27, but it did not solve the problem).<br>
>>><br>
>>> Could you please help me to solve this problem?<br>
>>> I have sent the struct files for LaNi4.5Sn0.5H2.5 and LaNi5 compounds<br>
>>> which are used during this simulation.<br>
>>><br>
>>> Thank you<br>
>>> Your Kindness will be appreciated in Advance<br>
>>><br>
>>><br>
>>> _______________________________________________<br>
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>><br>
>><br>
>><br>
>> _______________________________________________<br>
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</blockquote></div>