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
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