<div dir="ltr"><div class="gmail_extra"><div class="gmail_default" style="font-family:comic sans ms,sans-serif;color:rgb(0,0,0)">Hi <br></div><div class="gmail_default" style="font-family:comic sans ms,sans-serif;color:rgb(0,0,0)">the problem is in converting the atomic coordinated from angstrom into crystal. to do that you have to use primitive lattice vector instead of unit lattice as explained below </div><div class="gmail_default" style="font-family:comic sans ms,sans-serif;color:rgb(0,0,0)">given atomic coordinate is <br><div class="gmail_default" style="font-family:comic sans ms,sans-serif;color:rgb(0,0,0)"><br>Ti 0.0000000000 0.0000000000 0.0000000000<br>Ti 0.0000000000 1.8880000000 2.3715000000<br>O 0.0000000000 0.0000000000 -1.9830976300<br>O 0.0000000000 0.0000000000 1.9830976300<br>O 0.0000000000 1.8880000000 0.3877966450<br>O 0.0000000000 1.8880000000 4.3552033550<br></div>divide above matrix with (primitive lattice)<br> 1.8880 -1.8880 4.7430<br> 1.8880 1.8880 4.7430<br> -1.8880 -1.8880 4.7430</div><br><div class="gmail_default" style="font-family:comic sans ms,sans-serif;color:rgb(0,0,0)">u will get this </div><br><div class="gmail_default" style="font-family:comic sans ms,sans-serif;color:rgb(0,0,0)">Ti 0.00000 0.00000 -0.00000<br>Ti -0.50000 0.75000 0.25000<br>O 0.00000 -0.20906 -0.20906<br>O 0.00000 0.20906 0.20906<br>O -0.50000 0.54088 0.04088<br>O -0.50000 0.95912 0.45912<br><br></div><div class="gmail_default" style="font-family:comic sans ms,sans-serif;color:rgb(0,0,0)">this will give u correct visualization with ibrave=7 and nat=6 <br></div><br clear="all"><div><div class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><span style="background-color:rgb(243,243,243)"><span style="font-family:georgia,serif"><span style="color:rgb(0,0,255)"><i><span style="font-size:12pt;line-height:115%"><b><span style="color:rgb(0,0,0)">---------------------------------------------</span><br></b></span></i></span><span style="font-family:comic sans ms,sans-serif"><span style="color:rgb(0,0,255)"><font size="2"><span style="line-height:115%"><b><span style="line-height:115%"><div dir="ltr"><span style="background-color:rgb(243,243,243)"><span style="font-family:georgia,serif"><span style="font-family:comic sans ms,sans-serif"><span style="color:rgb(0,0,255)"><font size="2"><span style="line-height:115%"><b><span style="line-height:150%"><i><div class="gmail_default" style="font-family:comic sans ms,sans-serif;color:rgb(0,0,0);display:inline">Muthu V<br></div><div class="gmail_default" style="font-family:comic sans ms,sans-serif;color:rgb(0,0,0);display:inline">Sri Paramakalyani College</div><br></i></span></b><span style="line-height:150%"></span></span></font></span></span></span></span><span style="color:rgb(0,0,0)"><b><span><span style="background-color:rgb(243,243,243)"><span style="font-family:georgia,serif"><i><span style="font-size:12pt;line-height:115%">---------------------------------------------</span></i></span></span></span></b></span><br><span style="font-family:georgia,serif"><i><span style="font-size:12pt;line-height:115%;color:black"><b></b></span></i></span></div><div class="gmail_default" style="font-family:comic sans ms,sans-serif;color:rgb(0,0,0);display:inline"><i><br></i></div></span></b></span></font></span></span></span></span></div></div></div></div></div>
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