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<font face="Courier New, Courier, monospace">B. Yanchitsky wrote:<br>
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<blockquote type="cite" cite="mid3F198085.EE4AC166@im.imag.kiev.ua">
<pre wrap=""><font face="Courier New, Courier, monospace">If nn does not produce error messages, then, please,
send me your structure file.
</font></pre>
<blockquote type="cite">
<pre wrap=""><font face="Courier New, Courier, monospace">my question is: can I ignore this warning?
</font></pre>
</blockquote>
<pre wrap=""><!----><font face="Courier New, Courier, monospace">
Probably no, if nn also believes that file is wrong.
Regards,
Bogdan Yanchitsky
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</pre>
</blockquote>
<small><font face="Courier New, Courier, monospace">Dear </font><font
face="Courier New, Courier, monospace">B. Yanchitsky</font></small><small><font
face="Courier New, Courier, monospace">, here is the struct file that I
have used.<br>
<br>
-----------------case.struct-----------------------------------<br>
GaAs
<br>
CXY LATTICE,NONEQUIV. ATOMS:36
<br>
MODE OF CALC=RELA
<br>
11.057737 11.057737 99.519631 90.000000 90.000000 90.000000
<br>
ATOM= -1: X=0.00000000 Y=0.00000000 Z=0.00000000<br>
MULT= 1 ISPLIT= 8<br>
Ga NPT= 381 R0=0.00005000 RMT= 2.0000 Z: 31.0
<br>
LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000<br>
-0.7071068 0.7071068 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM= -2: X=0.00000000 Y=0.50000000 Z=0.05555555<br>
MULT= 1 ISPLIT= 8<br>
Ga1 NPT= 381 R0=0.00005000 RMT= 2.0000 Z: 31.0
<br>
LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000<br>
-0.7071068 0.7071068 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM= -3: X=0.00000000 Y=0.00000000 Z=0.11111111<br>
MULT= 1 ISPLIT= 8<br>
Ga2 NPT= 381 R0=0.00005000 RMT= 2.0000 Z: 31.0
<br>
LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000<br>
-0.7071068 0.7071068 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM= -4: X=0.00000000 Y=0.50000000 Z=0.16666667<br>
MULT= 1 ISPLIT= 8<br>
Ga3 NPT= 381 R0=0.00005000 RMT= 2.0000 Z: 31.0
<br>
LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000<br>
-0.7071068 0.7071068 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM= -5: X=0.00000000 Y=0.00000000 Z=0.22222222<br>
MULT= 1 ISPLIT= 8<br>
Ga4 NPT= 381 R0=0.00005000 RMT= 2.0000 Z: 31.0
<br>
LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000<br>
-0.7071068 0.7071068 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM= -6: X=0.00000000 Y=0.50000000 Z=0.27777778<br>
MULT= 1 ISPLIT= 8<br>
Ga5 NPT= 381 R0=0.00005000 RMT= 2.0000 Z: 31.0
<br>
LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000<br>
-0.7071068 0.7071068 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM= -7: X=0.00000000 Y=0.00000000 Z=0.33333333<br>
MULT= 1 ISPLIT= 8<br>
Ga6 NPT= 381 R0=0.00005000 RMT= 2.0000 Z: 31.0
<br>
LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000<br>
-0.7071068 0.7071068 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM= -8: X=0.00000000 Y=0.50000000 Z=0.38888889<br>
MULT= 1 ISPLIT= 8<br>
Ga7 NPT= 381 R0=0.00005000 RMT= 2.0000 Z: 31.0
<br>
LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000<br>
-0.7071068 0.7071068 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM= -9: X=0.00000000 Y=0.00000000 Z=0.44444444<br>
MULT= 1 ISPLIT= 8<br>
Ga8 NPT= 381 R0=0.00005000 RMT= 2.0000 Z: 31.0
<br>
LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000<br>
-0.7071068 0.7071068 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM=-10: X=0.00000000 Y=0.00000000 Z=0.55555556<br>
MULT= 1 ISPLIT= 8<br>
Ga9 NPT= 381 R0=0.00005000 RMT= 2.0000 Z: 31.0
<br>
LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000<br>
-0.7071068 0.7071068 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM=-11: X=0.00000000 Y=0.50000000 Z=0.61111111<br>
MULT= 1 ISPLIT= 8<br>
Ga10 NPT= 381 R0=0.00005000 RMT= 2.0000 Z: 31.0
<br>
LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000<br>
-0.7071068 0.7071068 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM=-12: X=0.00000000 Y=0.00000000 Z=0.66666667<br>
MULT= 1 ISPLIT= 8<br>
Ga11 NPT= 381 R0=0.00005000 RMT= 2.0000 Z: 31.0
<br>
LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000<br>
-0.7071068 0.7071068 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM=-13: X=0.00000000 Y=0.50000000 Z=0.72222222<br>
MULT= 1 ISPLIT= 8<br>
Ga12 NPT= 381 R0=0.00005000 RMT= 2.0000 Z: 31.0
<br>
LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000<br>
-0.7071068 0.7071068 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM=-14: X=0.00000000 Y=0.00000000 Z=0.77777778<br>
MULT= 1 ISPLIT= 8<br>
Ga13 NPT= 381 R0=0.00005000 RMT= 2.0000 Z: 31.0
<br>
LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000<br>
-0.7071068 0.7071068 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM=-15: X=0.00000000 Y=0.50000000 Z=0.83333333<br>
MULT= 1 ISPLIT= 8<br>
Ga14 NPT= 381 R0=0.00005000 RMT= 2.0000 Z: 31.0
<br>
LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000<br>
-0.7071068 0.7071068 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM=-16: X=0.00000000 Y=0.00000000 Z=0.88888889<br>
MULT= 1 ISPLIT= 8<br>
Ga15 NPT= 381 R0=0.00005000 RMT= 2.0000 Z: 31.0
<br>
LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000<br>
-0.7071068 0.7071068 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM=-17: X=0.00000000 Y=0.50000000 Z=0.94444444<br>
MULT= 1 ISPLIT= 8<br>
Ga16 NPT= 381 R0=0.00005000 RMT= 2.0000 Z: 31.0
<br>
LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000<br>
-0.7071068 0.7071068 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM=-18: X=0.00000000 Y=0.50000000 Z=0.50000000<br>
MULT= 1 ISPLIT= 8<br>
Ga17 NPT= 381 R0=0.00005000 RMT= 2.0000 Z: 31.0
<br>
LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000<br>
-0.7071068 0.7071068 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM=-19: X=0.25000000 Y=0.25000000 Z=0.02777778<br>
MULT= 1 ISPLIT= 8<br>
As NPT= 381 R0=0.00005000 RMT= 2.0000 Z: 33.0
<br>
LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000<br>
-0.7071068 0.7071068 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM=-20: X=0.25000000 Y=0.75000000 Z=0.08333333<br>
MULT= 1 ISPLIT= 8<br>
As1 NPT= 381 R0=0.00005000 RMT= 2.0000 Z: 33.0
<br>
LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000<br>
-0.7071068 0.7071068 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM=-21: X=0.25000000 Y=0.25000000 Z=0.13888889<br>
MULT= 1 ISPLIT= 8<br>
As2 NPT= 381 R0=0.00005000 RMT= 2.0000 Z: 33.0
<br>
LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000<br>
-0.7071068 0.7071068 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM=-22: X=0.25000000 Y=0.75000000 Z=0.19444444<br>
MULT= 1 ISPLIT= 8<br>
As3 NPT= 381 R0=0.00005000 RMT= 2.0000 Z: 33.0
<br>
LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000<br>
-0.7071068 0.7071068 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM=-23: X=0.25000000 Y=0.25000000 Z=0.25000000<br>
MULT= 1 ISPLIT= 8<br>
As4 NPT= 381 R0=0.00005000 RMT= 2.0000 Z: 33.0
<br>
LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000<br>
-0.7071068 0.7071068 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM=-24: X=0.25000000 Y=0.75000000 Z=0.30555556<br>
MULT= 1 ISPLIT= 8<br>
As5 NPT= 381 R0=0.00005000 RMT= 2.0000 Z: 33.0
<br>
LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000<br>
-0.7071068 0.7071068 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM=-25: X=0.25000000 Y=0.25000000 Z=0.36111111<br>
MULT= 1 ISPLIT= 8<br>
As6 NPT= 381 R0=0.00005000 RMT= 2.0000 Z: 33.0
<br>
LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000<br>
-0.7071068 0.7071068 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM=-26: X=0.25000000 Y=0.75000000 Z=0.41666667<br>
MULT= 1 ISPLIT= 8<br>
As7 NPT= 381 R0=0.00005000 RMT= 2.0000 Z: 33.0
<br>
LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000<br>
-0.7071068 0.7071068 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM=-27: X=0.25000000 Y=0.25000000 Z=0.47222222<br>
MULT= 1 ISPLIT= 8<br>
As8 NPT= 381 R0=0.00005000 RMT= 2.0000 Z: 33.0
<br>
LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000<br>
-0.7071068 0.7071068 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM=-28: X=0.25000000 Y=0.75000000 Z=0.52777778<br>
MULT= 1 ISPLIT= 8<br>
As9 NPT= 381 R0=0.00005000 RMT= 2.0000 Z: 33.0
<br>
LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000<br>
-0.7071068 0.7071068 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM=-29: X=0.25000000 Y=0.25000000 Z=0.58333333<br>
MULT= 1 ISPLIT= 8<br>
As10 NPT= 381 R0=0.00005000 RMT= 2.0000 Z: 33.0
<br>
LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000<br>
-0.7071068 0.7071068 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM=-30: X=0.25000000 Y=0.75000000 Z=0.63888889<br>
MULT= 1 ISPLIT= 8<br>
As11 NPT= 381 R0=0.00005000 RMT= 2.0000 Z: 33.0
<br>
LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000<br>
-0.7071068 0.7071068 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM=-31: X=0.25000000 Y=0.25000000 Z=0.69444444<br>
MULT= 1 ISPLIT= 8<br>
As12 NPT= 381 R0=0.00005000 RMT= 2.0000 Z: 33.0
<br>
LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000<br>
-0.7071068 0.7071068 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM=-32: X=0.25000000 Y=0.75000000 Z=0.75000000<br>
MULT= 1 ISPLIT= 8<br>
As13 NPT= 381 R0=0.00005000 RMT= 2.0000 Z: 33.0
<br>
LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000<br>
-0.7071068 0.7071068 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM=-33: X=0.25000000 Y=0.25000000 Z=0.80555556<br>
MULT= 1 ISPLIT= 8<br>
As14 NPT= 381 R0=0.00005000 RMT= 2.0000 Z: 33.0
<br>
LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000<br>
-0.7071068 0.7071068 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM=-34: X=0.25000000 Y=0.75000000 Z=0.86111111<br>
MULT= 1 ISPLIT= 8<br>
As15 NPT= 381 R0=0.00005000 RMT= 2.0000 Z: 33.0
<br>
LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000<br>
-0.7071068 0.7071068 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM=-35: X=0.25000000 Y=0.25000000 Z=0.91666667<br>
MULT= 1 ISPLIT= 8<br>
As16 NPT= 381 R0=0.00005000 RMT= 2.0000 Z: 33.0
<br>
LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000<br>
-0.7071068 0.7071068 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM=-36: X=0.25000000 Y=0.75000000 Z=0.97222222<br>
MULT= 1 ISPLIT= 8<br>
As17 NPT= 381 R0=0.00005000 RMT= 2.0000 Z: 33.0
<br>
LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000<br>
-0.7071068 0.7071068 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
4 NUMBER OF SYMMETRY OPERATIONS<br>
-1 0 0 0.0000000<br>
0-1 0 0.0000000<br>
0 0 1 0.0000000<br>
1<br>
0 1 0 0.0000000<br>
1 0 0 0.0000000<br>
0 0 1 0.0000000<br>
2<br>
0-1 0 0.0000000<br>
-1 0 0 0.0000000<br>
0 0 1 0.0000000<br>
3<br>
1 0 0 0.0000000<br>
0 1 0 0.0000000<br>
0 0 1 0.0000000<br>
4<br>
-------------------------------------------------------------<br>
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