[Pw_forum] vc-relax not converge

[Nkosinathi Malaza]

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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