Hi All,
I want to relax a system of 90 water molecules and 1 sodium atom, the
calculation does not converge.
My input file looks like this:
&control
calculation = 'vc-relax',
restart_mode ='from_scratch',
pseudo_dir = '/nfs/share/potentials/psl/pbe',
outdir = './2work/',
tprnfor = .true.,
/
&system
ibrav= 0,
nat = 91,
ntyp = 3,
ecutwfc = 70.0,
ecutrho = 280.0,
occupations = 'smearing',
smearing = 'mp',
degauss = 0.05
/
&electrons
mixing_beta = 0.5,
/
&ions
/
&cell
cell_dofree = '2Dxy'
/
ATOMIC_SPECIES
O 15.9994 O.pbe-n-kjpaw_psl.1.0.0.UPF
H 1.00794 H.pbe-kjpaw_psl.1.0.0.UPF
Na 22.9898 Na.pbe-spn-kjpaw_psl.1.0.0.UPF
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