hi 2 all,<br> I was trying to draw the monoclinic structure of KY(PO3)4, potassium yttrium polyphosphate, with ibrav=0 and i have made it almost. The problem in my structure is that it is making an extra bond b/w Potassium and Yttrium instead of that bond between Potassium and oxygen . All the atoms are at their positions but only two bond are swapped. Means both the bonds should be in b/w Potassium and oxygen instead of Potassium and Yttrium. Please help or give advice. The Details are as follows.<br>
Thanks A lot in advance,<br><br> <br>Crystal data<br> <br>KY(PO3)4 <br>
Mr = 443.89 <br>Monoclinic, P21 <br>a = 7.2244 (3) A<br>b = 8.2825 (3) A <br>c = 7.854 (4) A<br>beta = 91.735 (3)<br>V = 469.7 (2) A3<br>
<br> My Input file is <br>&control <br>/<br>/<br>&system <br> ibrav=0 <br> nat=36<br> ntyp=4 <br> ecutwfc=35.0 <br> ecutrho=200.0, <br> occupations = 'fixed' <br> / <br>&electrons <br>
/<br>/<br>ATOMIC_SPECIES <br> /<br>ATOMIC_POSITIONS {crystal}<br>K 0.270300 0.456600 0.718800 <br>K 0.729700 0.956600 0.281200 <br>Y 0.237040 0.758970 0.242450 <br>Y 0.762960 0.258970 0.757550 <br>
P 0.4367 0.3830 0.0947 <br>P 0.5633 0.8830 0.9053 <br>P 0.0994 0.1755 0.0978 <br>P 0.9006 0.6755 0.9022 <br>P 0.9982 0.4085 0.3809<br>P 0.0018 0.9085 0.6191 <br>P 0.6161 0.5114 0.3992 <br>
P 0.3839 0.0114 0.6008 <br>O 0.3212 0.5292 0.0721 <br>O 0.6788 0.0292 0.9279 <br>O 0.5736 0.3558 0.9613 <br>O 0.4264 0.8558 0.0387 <br>O 0.3126 0.2261 0.1093 <br>O 0.6874 0.7261 0.8907 <br>
O 0.5360 0.3706 0.2789<br>O 0.4640 0.8706 0.7211 <br>O 0.0239 0.2062 0.9224<br>O 0.9761 0.7062 0.0776<br>O 0.0880 0.0105 0.1732 <br>O 0.9120 0.5105 0.8268 <br>O 0.9924 0.2991 0.2159 <br>
O 0.0076 0.7991 0.7841 <br>O 0.1660 0.5100 0.3846<br>O 0.8340 0.0100 0.6154 <br>O 0.9663 0.3109 0.5348 <br>O 0.0337 0.8109 0.4652 <br> O 0.8245 0.5225 0.3407<br>O 0.1755 0.0225 0.6593 <br>
O 0.5258 0.6648 0.3514 <br> O 0.4742 0.1648 0.6486 <br>O 0.6118 0.4535 0.5773 <br>O 0.3882 0.9535 0.4227 <br> K_POINTS {automatic} <br>4 5 4 1 1 1<br>CELL_PARAMETERS<br>13.65213741740369 0.00000000000000 0.00000000000000<br>
0.00000000000000 15.65165663025941 0.00000000000000<br> -0.44936602772498 0.00000000000000 14.83510473548868<br><br><br>With regards, <br>Dev Sharma<br>