[Pw_forum] Cell parameters representation for cubic fcc(111) Iridium structure
Venkataramana Imandi
venkataramana.imandi at gmail.com
Sat Sep 26 07:38:09 CEST 2015
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)
a 0 0
b*cos60 b*sin60 0
0 0 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.imandi at 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 0.00000000 0.000000000
> 0.00000000 9.40359112 0.000000000
> 0.00000000 0.00000000 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 9.40359112 13.29868610 0.00000000
> 0.00000000 0.00000000 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 0.00000000 7.83632593 6.64934305
> Ir 0.00000000 4.70179556 4.43289536
> Ir 1.35729146 7.05269336 4.43289536
> Ir 0.00000000 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 0.00000000 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 0.00000000 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 0.00000000 3.13453037 6.64934305
> Ir 0.00000000 0.00000000 4.43289536
> Ir 1.35729146 2.35089780 4.43289536
> Ir 0.00000000 1.56726519 2.21644768
> Ir 1.35729146 3.91816298 2.21644768
> Ir 6.78645733 5.48542817 0.00000000
> Ir 5.42916587 7.83632593 0.00000000
> 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 0.00000000
> Ir 2.71458293 7.83632593 0.00000000
> 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 0.00000000
> Ir 0.00000000 7.83632593 0.00000000
> Ir 0.00000000 4.70179556 -2.21644769
> Ir 1.35729146 7.05269336 -2.21644769
> Ir 0.00000000 6.26906075 -4.43289537
> Ir 1.35729146 8.61995854 -4.43289537
> Ir 6.78645733 0.78363261 0.00000000
> Ir 5.42916587 3.13453037 0.00000000
> Ir 5.42916587 0.00000000 -2.21644769
> Ir 6.78645733 2.35089780 -2.21644769
> Ir 5.42916587 1.56726519 -4.43289537
> Ir 6.78645733 3.91816298 -4.43289537
> Ir 4.07187440 0.78363261 0.00000000
> Ir 2.71458293 3.13453037 0.00000000
> Ir 2.71458293 0.00000000 -2.21644769
> Ir 4.07187440 2.35089780 -2.21644769
> Ir 2.71458293 1.56726519 -4.43289537
> Ir 4.07187440 3.91816298 -4.43289537
> Ir 1.35729146 0.78363261 0.00000000
> Ir 0.00000000 3.13453037 0.00000000
> Ir 0.00000000 0.00000000 -2.21644769
> Ir 1.35729146 2.35089780 -2.21644769
> Ir 0.00000000 1.56726519 -4.43289537
> Ir 1.35729146 3.91816298 -4.43289537
>
> Venkat
> PhD research scholar
> IIT Bombay
> Mumbai
>
>
--
venkataramana
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