<div dir="ltr">here is optimized SnO2 structure<br><br>blebleble <br>P LATTICE,NONEQUIV.ATOMS: 2 136_P42/mnm <br>MODE OF CALC=RELA unit=bohr <br> 8.990462 8.990462 6.039906 90.000000 90.000000 90.000000<br>ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 <br> MULT= 2 ISPLIT= 8 <br> -1: X=0.50000000 Y=0.50000000 Z=0.50000000 <br>Sn4+ NPT= 781 R0=0.00001000 RMT= 1.99 Z: 50.0 <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=0.30710000 Y=0.30710000 Z=0.00000000 <br> MULT= 4 ISPLIT= 8 <br> -2: X=0.69290000 Y=0.69290000 Z=0.00000000 <br> -2: X=0.19290000 Y=0.80710000 Z=0.50000000 <br> -2: X=0.80710000 Y=0.19290000 Z=0.50000000 <br>O 2- NPT= 781 R0=0.00010000 RMT= 1.72 Z: 8.0 <br>LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068 <br> 0.0000000 0.7071068 0.7071068 <br> -1.0000000 0.0000000 0.0000000 <br> 16 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> 0 1 0 0.50000000 <br>-1 0 0 0.50000000 <br> 0 0 1 0.50000000 <br> 9 <br> 0-1 0 0.50000000 <br> 1 0 0 0.50000000 <br> 0 0-1 0.50000000 <br> 10 <br> 0-1 0 0.50000000 <br> 1 0 0 0.50000000 <br> 0 0 1 0.50000000 <br> 11 <br>-1 0 0 0.50000000 <br> 0 1 0 0.50000000 <br> 0 0-1 0.50000000 <br> 12 <br>-1 0 0 0.50000000 <br> 0 1 0 0.50000000 <br> 0 0 1 0.50000000 <br> 13 <br> 1 0 0 0.50000000 <br> 0-1 0 0.50000000 <br> 0 0-1 0.50000000 <br> 14 <br> 1 0 0 0.50000000 <br> 0-1 0 0.50000000 <br> 0 0 1 0.50000000 <br> 15 <br> 0 1 0 0.50000000 <br>-1 0 0 0.50000000 <br> 0 0-1 0.50000000 <br> 16 <br><br></div><div class="gmail_extra"><br><div class="gmail_quote">On Fri, Mar 4, 2016 at 1:22 PM, Qasim Mahmood <span dir="ltr"><<a href="mailto:qasimmahmoodg@gmail.com" target="_blank">qasimmahmoodg@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div><div>Dear Wien2k users I want to optimize the the tetragonal structure of SnO2 with space group 136_P42/mnm, the error of OPT_vol_-5.0 <br><br></div>Stop error will occure at the start, please help me, What should i do to overcome this error<br><br></div><div>Thanks and and regards<br></div><div>qasim <br></div><div><div><div><div><div><div><div dir="ltr"><div><div><br><br><br><br><br><br><b><i><span style="color:rgb(0,0,255)"><br><br><br><br><br><br><br><br><br><br>Mr.Qasim Mahmood<br></span></i></b></div><b><i><span style="color:rgb(0,0,255)">Ph.D Schollar, PU,Lahore,Pakistan</span></i></b><br></div></div></div></div>
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