Re: [Pw_forum] Cell parameters representation for cubic fcc(111) Iridium structure
Dear Arles V. Gil Rebaza, What is significance of cos60 and sin60. I don't know much. Thanks in advance. Dear Venkataramana, if you have a FCC(111) surface, probabily you should have these lattice vectors (is a option representation) a0 0 b*cos60 b*sin60 0 00 c+h where a, b, and c are the distance that you are reporting, and "h" is the vacuum to simulate a surface. Best. Arles V. Gil Rebaza IFLP-Argentina On Fri, Sep 25, 2015 at 9:46 PM, Venkataramana Imandi < venkataramana.ima...@gmail.com> wrote: > Dear all, > > 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). > In the generated coordinates file, crystal axes are 8.14374880, > 9.40359112, 13.29868610 (generated coordinate are attached). Can i represent > CELL_PARAMETERS angstrom in addition to ibrav=0 in the system namelist as > shown below (for whole Iridium structure). > 8.14374880 0.0.0 > 0. 9.403591120.0 > 0. 0.13.29868610 > > Is the above representation correct (maintains cubic fcc), if not, please > suggest me how to represent CELL_PARAMETERS for whole Iridium structure. > I am new user and please suggest me correct way of doing calculations. > > 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. > > 72 72 72 72 > 8.14374880 9.4035911213.29868610 0. > 0. 0. MD time = 0.000E+00 ps > Ir 6.78645733 5.48542817 6.64934305 > Ir 5.42916587 7.83632593 6.64934305 > Ir 5.42916587 4.70179556 4.43289536 > Ir 6.78645733 7.05269336 4.43289536 > Ir 5.42916587 6.26906075 2.21644768 > Ir 6.78645733 8.61995854 2.21644768 > Ir 4.07187440 5.48542817 6.64934305 > Ir 2.71458293 7.83632593 6.64934305 > Ir 2.71458293 4.70179556 4.43289536 > Ir 4.07187440 7.05269336 4.43289536 > Ir 2.71458293 6.26906075 2.21644768 > Ir 4.07187440 8.61995854 2.21644768 > Ir 1.35729146 5.48542817 6.64934305 > Ir 0. 7.83632593 6.64934305 > Ir 0. 4.70179556 4.43289536 > Ir 1.35729146 7.05269336 4.43289536 > Ir 0. 6.26906075 2.21644768 > Ir 1.35729146 8.61995854 2.21644768 > Ir 6.78645733 0.78363261 6.64934305 > Ir 5.42916587 3.13453037 6.64934305 > Ir 5.42916587 0. 4.43289536 > Ir 6.78645733 2.35089780 4.43289536 > Ir 5.42916587 1.56726519 2.21644768 > Ir 6.78645733 3.91816298 2.21644768 > Ir 4.07187440 0.78363261 6.64934305 > Ir 2.71458293 3.13453037 6.64934305 > Ir 2.71458293 0. 4.43289536 > Ir 4.07187440 2.35089780 4.43289536 > Ir 2.71458293 1.56726519 2.21644768 > Ir 4.07187440 3.91816298 2.21644768 > Ir 1.35729146 0.78363261 6.64934305 > Ir 0. 3.13453037 6.64934305 > Ir 0. 0. 4.43289536 > Ir 1.35729146 2.35089780 4.43289536 > Ir 0. 1.56726519 2.21644768 > Ir 1.35729146 3.91816298 2.21644768 > Ir 6.78645733 5.48542817 0. > Ir 5.42916587 7.83632593 0. > Ir 5.42916587 4.70179556 -2.21644769 > Ir 6.78645733 7.05269336 -2.21644769 > Ir 5.42916587 6.26906075 -4.43289537 > Ir 6.78645733 8.61995854 -4.43289537 > Ir 4.07187440 5.48542817 0. > Ir 2.71458293 7.83632593 0. > Ir 2.71458293 4.70179556 -2.21644769 > Ir 4.07187440 7.05269336 -2.21644769 > Ir 2.71458293 6.26906075 -4.43289537 > Ir 4.07187440 8.61995854 -4.43289537 > Ir 1.35729146 5.48542817
Re: [Pw_forum] Cell parameters representation for cubic fcc(111) Iridium structure
Dear Arles V. Gil Rebaza, What is the significance of cos60 and sin60. I don't know much. Thanks in advance Venkat PhD student IIT Bombay Mumbai Dear Venkataramana, if you have a FCC(111) surface, probabily you should have these lattice vectors (is a option representation) a0 0 b*cos60 b*sin60 0 00 c+h where a, b, and c are the distance that you are reporting, and "h" is the vacuum to simulate a surface. Best. Arles V. Gil Rebaza IFLP-Argentina On Fri, Sep 25, 2015 at 9:46 PM, Venkataramana Imandi < venkataramana.ima...@gmail.com> wrote: > Dear all, > > 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). > In the generated coordinates file, crystal axes are 8.14374880, > 9.40359112, 13.29868610 (generated coordinate are attached). Can i represent > CELL_PARAMETERS angstrom in addition to ibrav=0 in the system namelist as > shown below (for whole Iridium structure). > 8.14374880 0.0.0 > 0. 9.403591120.0 > 0. 0.13.29868610 > > Is the above representation correct (maintains cubic fcc), if not, please > suggest me how to represent CELL_PARAMETERS for whole Iridium structure. > I am new user and please suggest me correct way of doing calculations. > > 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. > > 72 72 72 72 > 8.14374880 9.4035911213.29868610 0. > 0. 0. MD time = 0.000E+00 ps > Ir 6.78645733 5.48542817 6.64934305 > Ir 5.42916587 7.83632593 6.64934305 > Ir 5.42916587 4.70179556 4.43289536 > Ir 6.78645733 7.05269336 4.43289536 > Ir 5.42916587 6.26906075 2.21644768 > Ir 6.78645733 8.61995854 2.21644768 > Ir 4.07187440 5.48542817 6.64934305 > Ir 2.71458293 7.83632593 6.64934305 > Ir 2.71458293 4.70179556 4.43289536 > Ir 4.07187440 7.05269336 4.43289536 > Ir 2.71458293 6.26906075 2.21644768 > Ir 4.07187440 8.61995854 2.21644768 > Ir 1.35729146 5.48542817 6.64934305 > Ir 0. 7.83632593 6.64934305 > Ir 0. 4.70179556 4.43289536 > Ir 1.35729146 7.05269336 4.43289536 > Ir 0. 6.26906075 2.21644768 > Ir 1.35729146 8.61995854 2.21644768 > Ir 6.78645733 0.78363261 6.64934305 > Ir 5.42916587 3.13453037 6.64934305 > Ir 5.42916587 0. 4.43289536 > Ir 6.78645733 2.35089780 4.43289536 > Ir 5.42916587 1.56726519 2.21644768 > Ir 6.78645733 3.91816298 2.21644768 > Ir 4.07187440 0.78363261 6.64934305 > Ir 2.71458293 3.13453037 6.64934305 > Ir 2.71458293 0. 4.43289536 > Ir 4.07187440 2.35089780 4.43289536 > Ir 2.71458293 1.56726519 2.21644768 > Ir 4.07187440 3.91816298 2.21644768 > Ir 1.35729146 0.78363261 6.64934305 > Ir 0. 3.13453037 6.64934305 > Ir 0. 0. 4.43289536 > Ir 1.35729146 2.35089780 4.43289536 > Ir 0. 1.56726519 2.21644768 > Ir 1.35729146 3.91816298 2.21644768 > Ir 6.78645733 5.48542817 0. > Ir 5.42916587 7.83632593 0. > Ir 5.42916587 4.70179556 -2.21644769 > Ir 6.78645733 7.05269336 -2.21644769 > Ir 5.42916587 6.26906075 -4.43289537 > Ir 6.78645733 8.61995854 -4.43289537 > Ir 4.07187440 5.48542817 0. > Ir 2.71458293 7.83632593 0. > Ir 2.71458293 4.70179556 -2.21644769 > Ir 4.07187440 7.05269336 -2.21644769 > Ir 2.71458293 6.26906075 -4.43289537 > Ir 4.07187440 8.61995854 -4.43289537 > Ir
Re: [Pw_forum] Cell parameters representation for cubic fcc(111) Iridium structure
Dear Venkataramana, if you have a FCC(111) surface, probabily you should have these lattice vectors (is a option representation) a0 0 b*cos60 b*sin60 0 00 c+h where a, b, and c are the distance that you are reporting, and "h" is the vacuum to simulate a surface. Best. Arles V. Gil Rebaza IFLP-Argentina 2015-09-25 13:16 GMT-03:00 Venkataramana Imandi < venkataramana.ima...@gmail.com>: > Dear all, > > 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). > In the generated coordinates file, crystal axes are 8.14374880, > 9.40359112, 13.29868610 (generated coordinate are attached). Can i represent > CELL_PARAMETERS angstrom in addition to ibrav=0 in the system namelist as > shown below (for whole Iridium structure). > 8.14374880 0.0.0 > 0. 9.403591120.0 > 0. 0.13.29868610 > > Is the above representation correct (maintains cubic fcc), if not, please > suggest me how to represent CELL_PARAMETERS for whole Iridium structure. > I am new user and please suggest me correct way of doing calculations. > > 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. > > 72 72 72 72 > 8.14374880 9.4035911213.29868610 0. > 0. 0. MD time = 0.000E+00 ps > Ir 6.78645733 5.48542817 6.64934305 > Ir 5.42916587 7.83632593 6.64934305 > Ir 5.42916587 4.70179556 4.43289536 > Ir 6.78645733 7.05269336 4.43289536 > Ir 5.42916587 6.26906075 2.21644768 > Ir 6.78645733 8.61995854 2.21644768 > Ir 4.07187440 5.48542817 6.64934305 > Ir 2.71458293 7.83632593 6.64934305 > Ir 2.71458293 4.70179556 4.43289536 > Ir 4.07187440 7.05269336 4.43289536 > Ir 2.71458293 6.26906075 2.21644768 > Ir 4.07187440 8.61995854 2.21644768 > Ir 1.35729146 5.48542817 6.64934305 > Ir 0. 7.83632593 6.64934305 > Ir 0. 4.70179556 4.43289536 > Ir 1.35729146 7.05269336 4.43289536 > Ir 0. 6.26906075 2.21644768 > Ir 1.35729146 8.61995854 2.21644768 > Ir 6.78645733 0.78363261 6.64934305 > Ir 5.42916587 3.13453037 6.64934305 > Ir 5.42916587 0. 4.43289536 > Ir 6.78645733 2.35089780 4.43289536 > Ir 5.42916587 1.56726519 2.21644768 > Ir 6.78645733 3.91816298 2.21644768 > Ir 4.07187440 0.78363261 6.64934305 > Ir 2.71458293 3.13453037 6.64934305 > Ir 2.71458293 0. 4.43289536 > Ir 4.07187440 2.35089780 4.43289536 > Ir 2.71458293 1.56726519 2.21644768 > Ir 4.07187440 3.91816298 2.21644768 > Ir 1.35729146 0.78363261 6.64934305 > Ir 0. 3.13453037 6.64934305 > Ir 0. 0. 4.43289536 > Ir 1.35729146 2.35089780 4.43289536 > Ir 0. 1.56726519 2.21644768 > Ir 1.35729146 3.91816298 2.21644768 > Ir 6.78645733 5.48542817 0. > Ir 5.42916587 7.83632593 0. > Ir 5.42916587 4.70179556 -2.21644769 > Ir 6.78645733 7.05269336 -2.21644769 > Ir 5.42916587 6.26906075 -4.43289537 > Ir 6.78645733 8.61995854 -4.43289537 > Ir 4.07187440 5.48542817 0. > Ir 2.71458293 7.83632593 0. > Ir 2.71458293 4.70179556 -2.21644769 > Ir 4.07187440 7.05269336 -2.21644769 > Ir 2.71458293 6.26906075 -4.43289537 > Ir 4.07187440 8.61995854 -4.43289537 > Ir 1.35729146 5.48542817 0. > Ir 0. 7.83632593 0. > Ir 0. 4.701795
[Pw_forum] Cell parameters representation for cubic fcc(111) Iridium structure
Dear all, 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). In the generated coordinates file, crystal axes are 8.14374880, 9.40359112, 13.29868610 (generated coordinate are attached). Can i represent CELL_PARAMETERS angstrom in addition to ibrav=0 in the system namelist as shown below (for whole Iridium structure). 8.14374880 0.0.0 0. 9.403591120.0 0. 0.13.29868610 Is the above representation correct (maintains cubic fcc), if not, please suggest me how to represent CELL_PARAMETERS for whole Iridium structure. I am new user and please suggest me correct way of doing calculations. 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. 72 72 72 72 8.14374880 9.4035911213.29868610 0. 0. 0. MD time = 0.000E+00 ps Ir 6.78645733 5.48542817 6.64934305 Ir 5.42916587 7.83632593 6.64934305 Ir 5.42916587 4.70179556 4.43289536 Ir 6.78645733 7.05269336 4.43289536 Ir 5.42916587 6.26906075 2.21644768 Ir 6.78645733 8.61995854 2.21644768 Ir 4.07187440 5.48542817 6.64934305 Ir 2.71458293 7.83632593 6.64934305 Ir 2.71458293 4.70179556 4.43289536 Ir 4.07187440 7.05269336 4.43289536 Ir 2.71458293 6.26906075 2.21644768 Ir 4.07187440 8.61995854 2.21644768 Ir 1.35729146 5.48542817 6.64934305 Ir 0. 7.83632593 6.64934305 Ir 0. 4.70179556 4.43289536 Ir 1.35729146 7.05269336 4.43289536 Ir 0. 6.26906075 2.21644768 Ir 1.35729146 8.61995854 2.21644768 Ir 6.78645733 0.78363261 6.64934305 Ir 5.42916587 3.13453037 6.64934305 Ir 5.42916587 0. 4.43289536 Ir 6.78645733 2.35089780 4.43289536 Ir 5.42916587 1.56726519 2.21644768 Ir 6.78645733 3.91816298 2.21644768 Ir 4.07187440 0.78363261 6.64934305 Ir 2.71458293 3.13453037 6.64934305 Ir 2.71458293 0. 4.43289536 Ir 4.07187440 2.35089780 4.43289536 Ir 2.71458293 1.56726519 2.21644768 Ir 4.07187440 3.91816298 2.21644768 Ir 1.35729146 0.78363261 6.64934305 Ir 0. 3.13453037 6.64934305 Ir 0. 0. 4.43289536 Ir 1.35729146 2.35089780 4.43289536 Ir 0. 1.56726519 2.21644768 Ir 1.35729146 3.91816298 2.21644768 Ir 6.78645733 5.48542817 0. Ir 5.42916587 7.83632593 0. Ir 5.42916587 4.70179556 -2.21644769 Ir 6.78645733 7.05269336 -2.21644769 Ir 5.42916587 6.26906075 -4.43289537 Ir 6.78645733 8.61995854 -4.43289537 Ir 4.07187440 5.48542817 0. Ir 2.71458293 7.83632593 0. Ir 2.71458293 4.70179556 -2.21644769 Ir 4.07187440 7.05269336 -2.21644769 Ir 2.71458293 6.26906075 -4.43289537 Ir 4.07187440 8.61995854 -4.43289537 Ir 1.35729146 5.48542817 0. Ir 0. 7.83632593 0. Ir 0. 4.70179556 -2.21644769 Ir 1.35729146 7.05269336 -2.21644769 Ir 0. 6.26906075 -4.43289537 Ir 1.35729146 8.61995854 -4.43289537 Ir 6.78645733 0.78363261 0. Ir 5.42916587 3.13453037 0. Ir 5.42916587 0. -2.21644769 Ir 6.78645733 2.35089780 -2.21644769 Ir 5.42916587 1.56726519 -4.43289537 Ir 6.78645733 3.91816298
