[Pw_forum] molecular dynamics of Nickel

[Ravi Kiran]

Dear Quantum espresso users,

I am running MD on quantum espresso. I am habing problems with magnetic
calculations of Nickel. i have calculated properties of Nickel using pw and
I need to calculate mean square displacement(MSD) of Nickel with
temperature using Molecular dynamics. I am using the following script to
calculate ground state calculations.I am getting the error as "Step     6
    0  -1364.047659           NaN           NaN   200". Can anyone tell me
if there any problem with input scriptfor magnetizaion?

Thanks
Ravi
&CONTROL
  calculation = 'cp',
  restart_mode = 'restart',
  nstep  = 5,
  iprint = 1,
  isave  = 1,
  ndr=51,
  ndw=52,
  tstress = .TRUE.,
  tprnfor = .TRUE.,
  dt    = 10.0d0,
  prefix = 'Ni',
  pseudo_dir = '/home/ras256us/calc/pspot',
   outdir = '/home/ras256us/calc/pspot/temp',
/
&system
    ibrav=1, celldm(1)=10.287,
    nat=32, ntyp=1, nspin=2,
             ecutwfc=24,
  ecutrho = 96,
  nr1b=20,nr2b=20,nr3b=20
  occupations = 'ensemble',
  smearing='fd',
  degauss=0.025,
tot_magnetization=0.62,
/
&ELECTRONS
  emass = 1000.d0,
  emass_cutoff = 4.d0,
  orthogonalization = 'Gram-Schmidt',
  startingwfc = 'random',
  ampre = 0.02,
  n_inner = 8,
  tcg = .true.,
  passop=0.3,
  maxiter = 200,
  conv_thr=1.d-6
/
&IONS
  ion_dynamics = 'damp',
  ion_damping = 0.,
  ion_positions = 'from_input',
  greasp=1.0,
  ion_radius(1) = 0.8d0,
  ion_temperature = 'not_controlled',
/

ATOMIC_SPECIES
 Ni 58.69d0 Ni.pz-nd-rrkjus.UPF
ATOMIC_POSITIONS {crystal}
Ni   0.0000000000000000  -0.0000000000000000   0.0000000000000000
 Ni   0.0000000000000000   0.2500000000000000   0.2500000000000001
 Ni   0.2500000000000000  -0.0000000000000000   0.2500000000000001
 Ni   0.2500000000000000   0.2499999999999999   0.0000000000000000
 Ni   0.5000000000000000   0.0000000000000000   0.0000000000000001
 Ni   0.5000000000000000   0.2500000000000000   0.2500000000000001
 Ni   0.7500000000000000   0.0000000000000000   0.2500000000000001
 Ni   0.7500000000000000   0.2500000000000000   0.0000000000000001
 Ni   0.0000000000000000   0.5000000000000000   0.0000000000000001
 Ni   0.0000000000000000   0.7500000000000000   0.2500000000000001
 Ni   0.2500000000000000   0.5000000000000000   0.2500000000000001
 Ni   0.2500000000000000   0.7500000000000000   0.0000000000000001
 Ni   0.5000000000000000   0.5000000000000000   0.0000000000000001
 Ni   0.5000000000000000   0.7500000000000000   0.2500000000000001
 Ni   0.7500000000000000   0.5000000000000000   0.2500000000000001
 Ni   0.7500000000000000   0.7500000000000000   0.0000000000000001
 Ni   0.0000000000000000  -0.0000000000000000   0.5000000000000000
 Ni   0.0000000000000000   0.2500000000000000   0.7500000000000001
 Ni   0.2500000000000000  -0.0000000000000000   0.7500000000000001
 Ni   0.2500000000000000   0.2499999999999999   0.5000000000000000
 Ni   0.5000000000000000   0.0000000000000000   0.5000000000000000
 Ni   0.5000000000000000   0.2500000000000000   0.7500000000000001
 Ni   0.7500000000000000   0.0000000000000000   0.7500000000000001
 Ni   0.7500000000000000   0.2500000000000000   0.5000000000000000
 Ni   0.0000000000000000   0.5000000000000000   0.5000000000000000
 Ni   0.0000000000000000   0.7500000000000000   0.7500000000000001
 Ni   0.2500000000000000   0.5000000000000000   0.7500000000000001
 Ni   0.2500000000000000   0.7500000000000000   0.5000000000000000
 Ni   0.5000000000000000   0.5000000000000000   0.5000000000000001
 Ni   0.5000000000000000   0.7500000000000000   0.7500000000000001
 Ni   0.7500000000000000   0.5000000000000000   0.7500000000000001
 Ni   0.5000000000000000   0.2500000000000000   0.7500000000000001
 Ni   0.7500000000000000   0.0000000000000000   0.7500000000000001
 Ni   0.7500000000000000   0.2500000000000000   0.5000000000000000
 Ni   0.0000000000000000   0.5000000000000000   0.5000000000000000
 Ni   0.0000000000000000   0.7500000000000000   0.7500000000000001
 Ni   0.2500000000000000   0.5000000000000000   0.7500000000000001
 Ni   0.2500000000000000   0.7500000000000000   0.5000000000000000
 Ni   0.5000000000000000   0.5000000000000000   0.5000000000000001
 Ni   0.5000000000000000   0.7500000000000000   0.7500000000000001
 Ni   0.7500000000000000   0.5000000000000000   0.7500000000000001
 Ni   0.7500000000000000   0.7500000000000000   0.5000000000000001





-- 
Thanks
Ravi
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