I have a question regarding units that I hope someone can clear up. In the users manual it states that distance units for unit style metal are in Angstroms. When I run a simulation for NiTi with:
region mysphere sphere 0 0 0 20.0 units lattice side in
for lattice custom 3.015 a1 1.0 0.0 0.0 a2 0.0 1.0 .0. a3 0.0 0.0 1.0 & basis 0.0 0.0 0.0 basis 0.5 0.5 0.5 origin 0 0 0
with create_box mysphere
create_atoms 2 region mysphere basis 1 1
mass 1 47.867
mass 2 58.6934
in my output I see a build with no errors with 66,953 atoms created. However, this does not make sense to me, because the lattice spacing is 3.015 Angstroms, and the atomic radius of Ni is 1.24 Angstroms with Ti close in size at 1.47 Angstroms. How is it possible then that my sphere contains this many atoms?
Likewise, if I use region mysphere sphere 0 0 0 2.0 units lattice side in
64 atoms are created, which makes no sense at all if the units are in Angstroms.
Please explain!
Thanks,
I have a question regarding units that I hope someone can clear up. In the
users manual it states that distance units for unit style metal are in
Angstroms. When I run a simulation for NiTi with:
region mysphere sphere 0 0 0 20.0 units lattice side in
for lattice custom 3.015 a1 1.0 0.0 0.0 a2 0.0 1.0 .0. a3 0.0 0.0 1.0 &
basis 0.0 0.0 0.0 basis 0.5 0.5 0.5 origin 0 0 0
with create_box mysphere
create_atoms 2 region mysphere basis 1 1
mass 1 47.867
mass 2 58.6934
in my output I see a build with no errors with 66,953 atoms created.
However, this does not make sense to me, because the lattice spacing is
3.015 Angstroms, and the atomic radius of Ni is 1.24 Angstroms with Ti close
in size at 1.47 Angstroms. How is it possible then that my sphere contains
this many atoms?
Likewise, if I use region mysphere sphere 0 0 0 2.0 units lattice side in
64 atoms are created, which makes no sense at all if the units are in
Angstroms.
Please explain!
what radius (in angstroms) do you expect the sphere to have?
have you tried using "units box" instead of "units lattice"?
axel.
If you use "units lattice" in your region command,
the 20 means 20 lattice spacings which are each 3 Angs,
so a total of 60 Angs.
Steve