<div dir="ltr"><div><font face="times new roman, serif" size="4">Dear users, </font></div><div><font face="times new roman, serif" size="4"><br></font></div><div><font face="times new roman, serif" size="4">I try to run a calculation of Rhombohedral structure for BiFeO3 with R3C space group, i specify the positions of the atoms in my structure, but i find a mistake of positions "<u>Does not coincide with space group chosen</u>".<br>
</font></div><div><font size="4"><font face="times new roman, serif">Your find below the structure of BiFeO3.</font><br></font></div><div><pre style="white-space:pre-wrap;word-wrap:break-word;margin-top:0px;margin-bottom:0px;color:rgb(0,0,0);line-height:19.600000381469727px">
<font face="times new roman, serif" size="4">Can some one help me Please? </font></pre><pre style="white-space:pre-wrap;font-size:14px;word-wrap:break-word;margin-top:0px;margin-bottom:0px;color:rgb(0,0,0);line-height:19.600000381469727px">
<font face="times new roman, serif"><br></font></pre><pre style="white-space:pre-wrap;font-size:14px;word-wrap:break-word;margin-top:0px;margin-bottom:0px;color:rgb(0,0,0);line-height:19.600000381469727px"><pre style="white-space:pre-wrap;word-wrap:break-word;margin-top:0px;margin-bottom:0px">
<font face="times new roman, serif" size="4">Best Regards</font></pre></pre></div><div>---------------------------------------------------------------------------------</div><div> </div><div><font face="times new roman, serif">BiFeO3 </font></div>
<div><font face="times new roman, serif">F LATTICE,NONEQUIV.ATOMS: 10 </font></div><div><font face="times new roman, serif">MODE OF CALC=RELA unit=ang </font></div><div><font face="times new roman, serif"> 10.639162 10.639162 10.639162 59.990000 59.990000 59.990000</font></div>
<div><font face="times new roman, serif">ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000</font></div><div><font face="times new roman, serif"> MULT= 1 ISPLIT= 8</font></div><div><font face="times new roman, serif">Bi NPT= 781 R0=0.00000500 RMT= 0.1600 Z: 83.0</font></div>
<div><font face="times new roman, serif">LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</font></div><div><font face="times new roman, serif"> 0.0000000 1.0000000 0.0000000</font></div><div><font face="times new roman, serif"> 0.0000000 0.0000000 1.0000000</font></div>
<div><font face="times new roman, serif">ATOM 2: X=0.94695931 Y=0.77320530 Z=0.41586648</font></div><div><font face="times new roman, serif"> MULT= 1 ISPLIT= 8</font></div><div><font face="times new roman, serif">Bi NPT= 781 R0=0.00000500 RMT= 0.1600 Z: 83.0</font></div>
<div><font face="times new roman, serif">LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000</font></div><div><font face="times new roman, serif"> 0.0000000 0.0000000 0.0000000</font></div><div><font face="times new roman, serif"> 0.0000000 0.0000000 0.0000000</font></div>
<div><font face="times new roman, serif">ATOM 3: X=0.12806219 Y=0.25647279 Z=0.63978829</font></div><div><font face="times new roman, serif"> MULT= 1 ISPLIT= 8</font></div><div><font face="times new roman, serif">Fe NPT= 781 R0=0.00005000 RMT= 0.1500 Z: 26.0</font></div>
<div><font face="times new roman, serif">LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000</font></div><div><font face="times new roman, serif"> 0.0000000 0.0000000 0.0000000</font></div><div><font face="times new roman, serif"> 0.0000000 0.0000000 0.0000000</font></div>
<div><font face="times new roman, serif">ATOM 4: X=0.95019296 Y=0.77179058 Z=0.44385780</font></div><div><font face="times new roman, serif"> MULT= 1 ISPLIT= 0</font></div><div><font face="times new roman, serif">Fe NPT= 781 R0=0.00005000 RMT= 0.1500 Z: 26.0</font></div>
<div><font face="times new roman, serif">LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000</font></div><div><font face="times new roman, serif"> 0.0000000 0.0000000 0.0000000</font></div><div><font face="times new roman, serif"> 0.0000000 0.0000000 0.0000000</font></div>
<div><font face="times new roman, serif">ATOM 5: X=0.99520485 Y=0.67491038 Z=0.33577320</font></div><div><font face="times new roman, serif"> MULT= 1 ISPLIT= 0</font></div><div><font face="times new roman, serif">O NPT= 781 R0=0.00010000 RMT= 0.1000 Z: 8.0</font></div>
<div><font face="times new roman, serif">LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000</font></div><div><font face="times new roman, serif"> 0.0000000 0.0000000 0.0000000</font></div><div><font face="times new roman, serif"> 0.0000000 0.0000000 0.0000000</font></div>
<div><font face="times new roman, serif">ATOM 6: X=0.07110105 Y=0.36601829 Z=0.66778098</font></div><div><font face="times new roman, serif"> MULT= 1 ISPLIT= 0</font></div><div><font face="times new roman, serif">O NPT= 781 R0=0.00010000 RMT= 0.1000 Z: 8.0</font></div>
<div><font face="times new roman, serif">LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000</font></div><div><font face="times new roman, serif"> 0.0000000 0.0000000 0.0000000</font></div><div><font face="times new roman, serif"> 0.0000000 0.0000000 0.0000000</font></div>
<div><font face="times new roman, serif">ATOM 7: X=0.99021536 Y=0.68809328 Z=0.34758299</font></div><div><font face="times new roman, serif"> MULT= 1 ISPLIT= 0</font></div><div><font face="times new roman, serif">O NPT= 781 R0=0.00010000 RMT= 0.1000 Z: 8.0</font></div>
<div><font face="times new roman, serif">LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000</font></div><div><font face="times new roman, serif"> 0.0000000 0.0000000 0.0000000</font></div><div><font face="times new roman, serif"> 0.0000000 0.0000000 0.0000000</font></div>
<div><font face="times new roman, serif">ATOM 8: X=0.04657964 Y=0.34289224 Z=0.64963207</font></div><div><font face="times new roman, serif"> MULT= 1 ISPLIT= 0</font></div><div><font face="times new roman, serif">O NPT= 781 R0=0.00010000 RMT= 0.1000 Z: 8.0</font></div>
<div><font face="times new roman, serif">LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000</font></div><div><font face="times new roman, serif"> 0.0000000 0.0000000 0.0000000</font></div><div><font face="times new roman, serif"> 0.0000000 0.0000000 0.0000000</font></div>
<div><font face="times new roman, serif">ATOM 9: X=0.24724493 Y=0.37328868 Z=0.63785978</font></div><div><font face="times new roman, serif"> MULT= 1 ISPLIT= 0</font></div><div><font face="times new roman, serif">O NPT= 781 R0=0.00010000 RMT= 0.1000 Z: 8.0</font></div>
<div><font face="times new roman, serif">LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000</font></div><div><font face="times new roman, serif"> 0.0000000 0.0000000 0.0000000</font></div><div><font face="times new roman, serif"> 0.0000000 0.0000000 0.0000000</font></div>
<div><font face="times new roman, serif">ATOM 10: X=0.97856317 Y=0.66464945 Z=0.32036458</font></div><div><font face="times new roman, serif"> MULT= 1 ISPLIT= 0</font></div><div><font face="times new roman, serif">O NPT= 781 R0=0.00010000 RMT= 0.1000 Z: 8.0</font></div>
<div><font face="times new roman, serif">LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000</font></div><div><font face="times new roman, serif"> 0.0000000 0.0000000 0.0000000</font></div><div><font face="times new roman, serif"> 0.0000000 0.0000000 0.0000000</font></div>
<div><font face="times new roman, serif"> 0 NUMBER OF SYMMETRY OPERATIONS</font></div><div><font face="times new roman, serif"><br></font></div><div><pre style="white-space:pre-wrap;word-wrap:break-word;margin-top:0px;margin-bottom:0px;color:rgb(0,0,0);line-height:19.600000381469727px">
<br></pre></div><div><br></div>-- <br><div dir="ltr"><font color="#ff0000" face="georgia, serif">Mourad BOUJNAH</font><div><font face="georgia, serif">PhD Student in </font><span style="font-family:georgia,serif">laboratory of magnetism and physics of high energy</span></div>
<div><font face="georgia, serif">Faculty of Sciences in Rabat - Morocco</font></div><div><font face="georgia, serif">Tel:</font> <font color="#3366ff" face="tahoma, sans-serif"><u>+212 </u></font><font color="#3366ff" face="tahoma, sans-serif"><u>677316706</u></font></div>
<div><font face="georgia, serif">Email: <u><font color="#3366ff"><a href="mailto:boujnah.mourad@gmail.com" target="_blank">boujnah.mourad@gmail.com</a><br></font></u></font><i><span style="font-family:georgia,serif">"Research is to see what everybody else has seen, and to think what nobody else has thought"</span></i><br>
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