Tighter converge threshold, probably more k-points for a metal (you must
test it yourself, asking random people on the internet is not always
ideal), but more importantly, read my previous answer.
Regards
--
Lorenzo Paulatto
On Sun, Feb 20, 2022, 20:53 Naharin Jannath
wrote:
> Hello Sally,
>
Hello,
Do you try with cell_parameters
Cubic (P) ?
1.675751271 0. 0.
0.1.675751271 0.
0.0.1.675751271
Or you want cubic (I)?
Usually the number of k points grid is related to the size of the box you are
working with.
In your case you are working
Hello Sally,
Thanks. I modified the input script and the output was promising. But when
I applied K values 6 6 6 0 0 0. Pressure and cell parameters are again not
converged. Is there anything I need to increase or decrease when I change K
values?
calculation = 'vc-relax'
restart_mode =
