[Pw_forum] Molecular dynamics of magnetic metals

[Ravi Kiran]

Dear Quantum espresso users,

I have a question regarding molecular dynamics calculations using quantum
espresso for magnetic metals like Nickel supercell .I want to calculate
Mean Square Displacement for Nickel at various temperatures and I am using
the following script to calculate pressure at ground state. I am getting a
very high pressure(650GPa) in the output.Can anyone please tell me whether
we can calculate MSD correctly QE.The input script I am using is as follows

Input
 &CONTROL
  calculation = 'cp',
  restart_mode = 'from_scratch',
  nstep  = 5,
  iprint = 1,
  isave  = 1,
  ndr=61,
  ndw=62,
 etot_conv_thr = 1.D-5,
ekin_conv_thr = 1.D-8,
  tstress = .TRUE.,
  tprnfor = .TRUE.,
  dt    = 125.0d0,
  prefix = 'Ni',
  pseudo_dir = '../pspot',
   outdir = '../pspot//temp',
/
&system
    ibrav=0,
    nat=32, ntyp=1, nspin=2,
             ecutwfc=24,
  nbnd=512,
  ecutrho = 96,
  nr1b=16,nr2b=16,nr3b=16
  occupations = 'ensemble',
  smearing='cs',
  degauss=0.025,
tot_magnetization=19.84,
/
 &electrons
        diagonalization='david',
        mixing_mode = 'plain'
       mixing_beta = 0.7,
  orthogonalization = 'Gram-Schmidt',
             startingwfc = 'random',
             ampre = 0.02,
             tcg = .true.,
             passop= 0.3,
             maxiter = 250,
             emass_cutoff = 3.00,
             conv_thr=1.d-6
             n_inner = 2,
             lambda_cold = 0.03,
             niter_cold_restart = 2,
            /
&IONS
  ion_dynamics = 'damp',
  ion_damping = 0.,
  ion_positions = 'from_input',
  greasp=1.0,
  ion_radius(1) = 0.8d0,
  ion_temperature = 'not_controlled',
 /
&Cell
/

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   0.7500000000000000   0.7500000000000000   0.5000000000000001
CELL_PARAMETERS
12.95973 0 0
0    12.95974083   0
0 0   12.95974083



Thank You,
Ravi
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