<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;">hi,<br> I need some help in drawing crystal using xcrysden. Sir/Madam, let us take the case of FCC for which ibrav=2, and celldm(1)=9.000. Now if i know that i have 18 atoms in my unit cell and i know the Cartesian co-ordinates{x,y,z} of each atom in angstrom/bhor. I want to know that how can i draw my unit cell with giving positions of all the atoms without using the symmetries by xcrysden??. Means like if i specifiy,<br>& system<br>ibrav=2, celldm(1)=9.00, nat=1,......<br>ATOMIC POSITIONS{angstrom} <br>A 0 4.5 0<br><br>now if we visualise this type of structure with Xcrysden, we found a number of atoms genrated due to symmetry. If i make a file like <br> & system<br>
ibrav=2, celldm(1)=9.00, nat=18,......<br>
ATOMIC POSITIONS{angstrom} <br>
A 0 4.5 0<br>/<br>18 times we have specified the co-ordinates<br>/<br>/<br>A 4.5 0 0 <br>Xcrysden will give warning like atom 10 and 90 are very close like that.<br>Sir i want to know is there any way so that i can make my PWSCF input file with angstrom/bohr postions such that with one atomic postion Xcrysden will show only one atom??<br>Means i will give 18 atomic postions and xcrysden will produce 18 atom unit cell without using symmatries. <br><br>Thanks for your help,<br>Neel Singh,<br>Univeristy of Delhi,<br>India<br></td></tr></table><br>
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