Oh right, so that's my input file:
&CONTROL
calculation = 'scf' ,
restart_mode = 'from_scratch' ,
prefix = 'H2' ,
tstress = .false. ,
tprnfor = .true. ,
pseudo_dir = '.' ,
outdir = './tmp/' ,
/
&SYSTEM
ibrav = 1 ,
celldm(1) = 18.0 ,
nat = 2 ,
ntyp = 1 ,
ecutwfc = 120 ,
ecutrho = 380 ,
nspin=2 ,
occupations = 'from_input',
/
&ELECTRONS
conv_thr = 1.0d-8 ,
mixing_mode = 'plain' ,
mixing_beta = 0.7,
diagonalization = 'david' ,
electron_maxstep = 300,
/
OCCUPATIONS
2
0
ATOMIC_SPECIES
H 1.00794 H.pbe-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS bohr
H -0.709272283 0.0 0.0
H 0.709272283 0.0 0.0
K_POINTS automatic
1 1 1 0 0 0
The above input file results in:
Error in routine setup (1):
strange occupations: number of electrons from occupations is wrong.
Is it something with my input?
Regards,
Konrad
W dniu 20.06.2018 o 14:23, Lorenzo Paulatto pisze:
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
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