[Pw_forum] Cell parameters representation for cubic fcc(111) Iridium structure
Venkataramana Imandi
venkataramana.imandi at gmail.com
Fri Sep 25 18:16:34 CEST 2015
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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20150925/61eecff7/attachment.html>
More information about the users
mailing list