[Pw_forum] Relax charged system

[Nkosinathi Malaza]

Deal All,

I want to relax a system of water molecules with sodium ion, I have tried
to run it before and it did not converge. Please tell me what i need to
improve on my input file, this is what I have done for my input file:

&control
   calculation = 'relax',
   restart_mode ='from_scratch',
   pseudo_dir = '/nfs/share/potentials/psl/pbe',
   outdir = './H2ONa/',
   tprnfor = .true.,

/
&system
   ibrav= 0,
   nat = 91,
   ntyp = 3,
   ecutwfc = 90.0,
   ecutrho = 400.0,
   tot_charge = +1,
     occupations = 'smearing',
     smearing = 'mp',
     degauss = 0.02,
     nosym = .TRUE.
/
&electrons
mixing_beta = 0.015,

/
&ions
ion_dynamics = 'bfgs',

/

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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