Dear Elliot,
Now I _think_ that I know what your problem is. For similar systems I
use 'ibrav = 4', hexagonal cell that is (one needs to specify "a" and
"c", the angle is automatically the 120 degrees), and I either use "alat"
or "crystal" as the unit for the atomic coordinates: The former
Dear Elliot,
Sorry, but what do you mean with "straight"? I could not open the
picture, it was apparently an absolute path. Do you mean that you want it
to be aligned along the z axis?
If you give us a further hint, probably we can help you.
Greetings from Zurich,
apsi
-=
Dear Apsi,
I might be getting the description wrong but what I want to do is to
place an adsorbate(Carbon monoxide) on the surface and run a calculation
to get the energy involved.
And the literature I have seen, which is guiding me, has the crystal
cell looking perfectly like a well-oriented-
Hello,
I have a slab surface of nickel 111 with the cubic crystal cell slanted.
nickel-111-3x3surf.png
Can i make it sit straight?
I want to orient it to sit straight.
How do i do that please?
Thank you.
Happy Holidays
Thank you.
--
Elliot S. Menkah
Research Student - Computational Chem
