[QE-users] calculation of non stable state

[Lorenzo Paulatto]

> OCCUPATIONS
> x x x x        <-number of UP spins in 1s 2s 2p 3s  respectively (for 
> example for first (eg. sodium) atom)
> y y y y        <-number of DOWN spins in 1s 2s 2p 3s respectively (for 
> first atom)
> z z z z         <-number of UP spins in second atom etc..


Occupations from input doesn't know anything about atoms, because plane 
waves themselves are not assigned to any atom. You have to specify 
occupations on two lines (with nspin=2) or one line (nspin=1) and each 
line must have a number of items equal to the number of bands. The 
number of bands depends on the details of the calculation, but if you 
did not change it, in your case, it should be 1. Hence

OCCUPATIONS
1.
1.

or

OCCUPATIONS
2.
0.

Would both work.

hth


-- 
Lorenzo Paulatto - Paris