<div dir="ltr"><div><div><div><div><div><div><div>Dear Venkataramana, if you have a FCC(111) surface, probabily you should have these lattice vectors (is a option representation)<br><br></div>a 0 0<br></div>b*cos60 b*sin60 0<br></div>0 0 c+h<br><br></div>where a, b, and c are the distance that you are reporting, and "h" is the vacuum to simulate a surface.<br><br></div>Best.<br><br></div>Arles V. Gil Rebaza<br></div>IFLP-Argentina<br></div><div class="gmail_extra"><br><div class="gmail_quote">2015-09-25 13:16 GMT-03:00 Venkataramana Imandi <span dir="ltr"><<a href="mailto:venkataramana.imandi@gmail.com" target="_blank">venkataramana.imandi@gmail.com</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div>Dear all,<br><br>I generated cubic fcc(111) in the form of 3x2x2 type structure (6 layers and each layer has 12 atoms) with Iridium (lattice constant:3.839 angstroms).<br>In the generated coordinates file, crystal axes are 8.14374880, 9.40359112, 13.29868610 (generated coordinate are attached). Can i represent<br>CELL_PARAMETERS angstrom in addition to ibrav=0 in the system namelist as shown below (for whole Iridium structure).<br>8.14374880 0.00000000 0.000000000<br>0.00000000 9.40359112 0.000000000<br>0.00000000 0.00000000 13.29868610<br><br>Is the above representation correct (maintains cubic fcc), if not, please suggest me how to represent CELL_PARAMETERS for whole Iridium structure.<br>I am new user and please suggest me correct way of doing calculations.<br><br></div>Again, I want to keep manually methane molecule on the top of Iridium (on the top of z-axis, above 5 angstroms from the top atom in the z-axis), then the resultant whole structure maintain fcc cubic. Please give some suggestions. I am new to quantum espresso calculations. <br><div><br> 72 72 72 72<br> 8.14374880 9.40359112 13.29868610 0.00000000 0.00000000 0.00000000 MD time = 0.000E+00 ps<br>Ir 6.78645733 5.48542817 6.64934305<br>Ir 5.42916587 7.83632593 6.64934305<br>Ir 5.42916587 4.70179556 4.43289536<br>Ir 6.78645733 7.05269336 4.43289536<br>Ir 5.42916587 6.26906075 2.21644768<br>Ir 6.78645733 8.61995854 2.21644768<br>Ir 4.07187440 5.48542817 6.64934305<br>Ir 2.71458293 7.83632593 6.64934305<br>Ir 2.71458293 4.70179556 4.43289536<br>Ir 4.07187440 7.05269336 4.43289536<br>Ir 2.71458293 6.26906075 2.21644768<br>Ir 4.07187440 8.61995854 2.21644768<br>Ir 1.35729146 5.48542817 6.64934305<br>Ir 0.00000000 7.83632593 6.64934305<br>Ir 0.00000000 4.70179556 4.43289536<br>Ir 1.35729146 7.05269336 4.43289536<br>Ir 0.00000000 6.26906075 2.21644768<br>Ir 1.35729146 8.61995854 2.21644768<br>Ir 6.78645733 0.78363261 6.64934305<br>Ir 5.42916587 3.13453037 6.64934305<br>Ir 5.42916587 0.00000000 4.43289536<br>Ir 6.78645733 2.35089780 4.43289536<br>Ir 5.42916587 1.56726519 2.21644768<br>Ir 6.78645733 3.91816298 2.21644768<br>Ir 4.07187440 0.78363261 6.64934305<br>Ir 2.71458293 3.13453037 6.64934305<br>Ir 2.71458293 0.00000000 4.43289536<br>Ir 4.07187440 2.35089780 4.43289536<br>Ir 2.71458293 1.56726519 2.21644768<br>Ir 4.07187440 3.91816298 2.21644768<br>Ir 1.35729146 0.78363261 6.64934305<br>Ir 0.00000000 3.13453037 6.64934305<br>Ir 0.00000000 0.00000000 4.43289536<br>Ir 1.35729146 2.35089780 4.43289536<br>Ir 0.00000000 1.56726519 2.21644768<br>Ir 1.35729146 3.91816298 2.21644768<br>Ir 6.78645733 5.48542817 0.00000000<br>Ir 5.42916587 7.83632593 0.00000000<br>Ir 5.42916587 4.70179556 -2.21644769<br>Ir 6.78645733 7.05269336 -2.21644769<br>Ir 5.42916587 6.26906075 -4.43289537<br>Ir 6.78645733 8.61995854 -4.43289537<br>Ir 4.07187440 5.48542817 0.00000000<br>Ir 2.71458293 7.83632593 0.00000000<br>Ir 2.71458293 4.70179556 -2.21644769<br>Ir 4.07187440 7.05269336 -2.21644769<br>Ir 2.71458293 6.26906075 -4.43289537<br>Ir 4.07187440 8.61995854 -4.43289537<br>Ir 1.35729146 5.48542817 0.00000000<br>Ir 0.00000000 7.83632593 0.00000000<br>Ir 0.00000000 4.70179556 -2.21644769<br>Ir 1.35729146 7.05269336 -2.21644769<br>Ir 0.00000000 6.26906075 -4.43289537<br>Ir 1.35729146 8.61995854 -4.43289537<br>Ir 6.78645733 0.78363261 0.00000000<br>Ir 5.42916587 3.13453037 0.00000000<br>Ir 5.42916587 0.00000000 -2.21644769<br>Ir 6.78645733 2.35089780 -2.21644769<br>Ir 5.42916587 1.56726519 -4.43289537<br>Ir 6.78645733 3.91816298 -4.43289537<br>Ir 4.07187440 0.78363261 0.00000000<br>Ir 2.71458293 3.13453037 0.00000000<br>Ir 2.71458293 0.00000000 -2.21644769<br>Ir 4.07187440 2.35089780 -2.21644769<br>Ir 2.71458293 1.56726519 -4.43289537<br>Ir 4.07187440 3.91816298 -4.43289537<br>Ir 1.35729146 0.78363261 0.00000000<br>Ir 0.00000000 3.13453037 0.00000000<br>Ir 0.00000000 0.00000000 -2.21644769<br>Ir 1.35729146 2.35089780 -2.21644769<br>Ir 0.00000000 1.56726519 -4.43289537<br>Ir 1.35729146 3.91816298 -4.43289537<br><br></div><div>Venkat<br></div><div>PhD research scholar<br></div><div>IIT Bombay<br></div><div>Mumbai<br></div><div><br></div></div>
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