<div dir="ltr"><b>Dear </b><span class="gD" style>Antônio Vanbderlei dos Santos,</span><div><div style="text-align:left"><font color="#222222" face="'comic sans ms', sans-serif"><span style="white-space:nowrap"><br>
</span></font></div><div style="text-align:left"><font color="#222222" face="'comic sans ms', sans-serif"><span style="white-space:nowrap">Just to be sure about any mistake in your structure, is your fourth atom N 4, or Ni4?</span></font></div>
<div style="text-align:left"><font color="#222222" face="arial, sans-serif"><span style="white-space:nowrap"><b><br></b></span></font></div><div style="text-align:left"><font color="#222222" face="arial, sans-serif"><span style="white-space:nowrap"><b>Ahmad Gharleghi</b></span></font></div>
<div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><br><div class="gmail_quote">On Wed, Feb 15, 2012 at 5:50 AM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">There is no information which could give a hint about the error, but:<br>
<br>
This struct file is not much better either.<br>
<br>
Please remove the labeling if the Ni atoms (Ni1,Ni2,...) and name then all just Ni.<br>
During initialization it will find that pairs of Ni atoms are equivalent and your structure will have inversion symmetry.<br>
<br>
<br>
Am 14.02.2012 19:54, schrieb Antônio Vanbderlei dos Santos:<div class="HOEnZb"><div class="h5"><br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<br>
<br>
<br>
dear users<br>
I change the structure of the thin film and use the structure below, I<br>
also find the following error.<br>
<br>
film<br>
P LATTICE,NONEQUIV.ATOMS: 7<br>
MODE OF CALC=RELA unit=ang<br>
6.614044 6.614044 39.684265 90.000000 90.000000 90.000000<br>
ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000<br>
MULT= 1 ISPLIT=-2<br>
Ni1 NPT= 781 R0=0.00005000 RMT= 2.5000 Z: 28.0<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=0.50000000 Y=0.50000000 Z=0.08333333<br>
MULT= 1 ISPLIT=-2<br>
Ni2 NPT= 781 R0=0.00005000 RMT= 2.5000 Z: 28.0<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=0.00000000 Y=0.00000000 Z=0.16666667<br>
MULT= 1 ISPLIT=-2<br>
Ni3 NPT= 781 R0=0.00005000 RMT= 2.5000 Z: 28.0<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=0.50000000 Y=0.50000000 Z=0.25000000<br>
MULT= 1 ISPLIT=-2<br>
N 4 NPT= 781 R0=0.00010000 RMT= 2.5000 Z: 7.0<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=0.00000000 Y=0.00000000 Z=0.33333333<br>
MULT= 1 ISPLIT=-2<br>
Ni5 NPT= 781 R0=0.00005000 RMT= 2.5000 Z: 28.0<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=0.50000000 Y=0.50000000 Z=0.41666667<br>
MULT= 1 ISPLIT=-2<br>
Ni6 NPT= 781 R0=0.00005000 RMT= 2.5000 Z: 28.0<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 -7: X=0.00000000 Y=0.00000000 Z=0.50000000<br>
MULT= 1 ISPLIT=-2<br>
Ni7 NPT= 781 R0=0.00005000 RMT= 2.5000 Z: 28.0<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>
8 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>
0-1 0 0.00000000<br>
-1 0 0 0.00000000<br>
0 0 1 0.00000000<br>
3<br>
0 1 0 0.00000000<br>
-1 0 0 0.00000000<br>
0 0 1 0.00000000<br>
4<br>
0-1 0 0.00000000<br>
1 0 0 0.00000000<br>
0 0 1 0.00000000<br>
5<br>
0 1 0 0.00000000<br>
1 0 0 0.00000000<br>
0 0 1 0.00000000<br>
6<br>
1 0 0 0.00000000<br>
0-1 0 0.00000000<br>
0 0 1 0.00000000<br>
7<br>
1 0 0 0.00000000<br>
0 1 0 0.00000000<br>
0 0 1 0.00000000<br>
8<br>
------------------------------<u></u>------------------------------<u></u>---------------<br>
Calculating film in /home/vandao/WIEN2k/vandao/<u></u>film<br>
on Fisica-Host-Wien2K with PID 29713<br>
using WIEN2k_10.1 (Release 7/6/2010) in /WIENROOT<br>
<br>
<br>
start (Tue Feb 14 15:55:04 BRST 2012) with lapw0 (400/99 to go)<br>
<br>
cycle 1 (Tue Feb 14 15:55:04 BRST 2012) (400/99 to go)<br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
lapw0 (15:55:04) 14.9u 0.2s 0:15.31 99.3% 0+0k 0+6400io 0pf+0w<br>
lapw1 -c -up (15:55:20) 453.3u 30.9s 1:53.34 427.2% 0+0k<br>
</blockquote>
0+364744io 0pf+0w<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
lapw1 -c -dn (15:57:13) 472.2u 32.2s 2:12.38 381.0% 0+0k<br>
</blockquote>
0+361968io 0pf+0w<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
lapw2 -c -up (15:59:26) 0.3u 0.0s 0:00.37 102.7% 0+0k 0+1160io 0pf+0w<br>
</blockquote>
error: command /WIENROOT/lapw2c uplapw2.def failed<br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
stop error<br>
</blockquote>
<br>
<br>
<br>
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</blockquote>
<br></div></div><div class="im HOEnZb">
-- <br>
Peter Blaha<br>
Inst.Materials Chemistry<br>
TU Vienna<br>
Getreidemarkt 9<br>
A-1060 Vienna<br>
Austria<br>
<a href="tel:%2B43-1-5880115671" value="+4315880115671" target="_blank">+43-1-5880115671</a><br></div><div class="HOEnZb"><div class="h5">
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</div></div></blockquote></div><br></div></div>