30.05.2010 1:02, Romashevsky S. пишет:
2010/5/29 Romashevsky S. <[email protected]...>:
30.05.2010 1:02, Romashevsky S. пишет:
ok, that means i should use the command:
no. where does it say that in my mail?
lattice custom 3.52 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0
or
lattice custom 3.52 dx 1.0 0.0 0.0 dy 0.0 1.0 0.0 dz 0.0 0.0 1.0
?or use the command minimize?
what has minimize got to do with it???
sorry but if you want help, then you should
first follow what is suggested.
this is all simple and straightforward, but
just trying random stuff has never worked
and is not going to work for you.
a.
i try to follow you advice. Thanks for your help.
so, i’ll try to formulate my question in other words:
1)when i use
lattice fcc 0.65
region box block 0 15 0 10 0 6
- i get 3040 atoms
2)when i use
lattice fcc 0.85
region box block 0 15 0 10 0 6
- i get 3040 atoms
SO, i changed a density but the number of atoms is still constant. Is it normal?
I want to have the number of atoms changed as i change density (0.65 to 0.85).
THAKS A LOT, Sergey R.
30.05.2010 1:15, Axel Kohlmeyer пишет:
2010/5/29 Romashevsky S. <[email protected]...>:
i try to follow you advice. Thanks for your help.
so, i'll try to formulate my question in other words:
1)when i use
lattice fcc 0.65
region box block 0 15 0 10 0 6- i get 3040 atoms
2)when i use
lattice fcc 0.85
region box block 0 15 0 10 0 6- i get 3040 atoms
SO, i changed a density but the number of atoms is still constant. Is it
normal?
yes. RTFM! and then again and pay special attention
to all the differences that happen when you use reduced
units compared to other settings.
I want to have the number of atoms changed as i change density (0.65 to
0.85).
you obviously have to change the dimension of the region then.
ok, i did something as i understood your information:
lattice fcc 0.65 spacing 0.545697 0.545697 0.545697
region box block 0 25 0 10 0 10 units box
now i have box with (25 10 10). Is it right?
Thanks a lot, Sergey R.
30.05.2010 2:51, Axel Kohlmeyer пишет: