<div dir="ltr">Dear Quantum espresso users,<div><br></div><div>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?</div>
<div><br></div><div>Thanks</div><div>Ravi</div><div><div>&CONTROL</div><div> calculation = 'cp',</div><div> restart_mode = 'restart',</div><div> nstep = 5,</div><div> iprint = 1,</div><div> isave = 1,</div>
<div> ndr=51,</div><div> ndw=52,</div><div> tstress = .TRUE.,</div><div> tprnfor = .TRUE.,</div><div> dt = 10.0d0,</div><div> prefix = 'Ni',</div><div> pseudo_dir = '/home/ras256us/calc/pspot',</div>
<div> outdir = '/home/ras256us/calc/pspot/temp',</div><div>/</div><div>&system</div><div> ibrav=1, celldm(1)=10.287,</div><div> nat=32, ntyp=1, nspin=2,</div><div> ecutwfc=24,</div><div> ecutrho = 96,</div>
<div> nr1b=20,nr2b=20,nr3b=20</div><div> occupations = 'ensemble',</div><div> smearing='fd',</div><div> degauss=0.025,</div><div>tot_magnetization=0.62,</div><div>/</div><div>&ELECTRONS</div><div> emass = 1000.d0,</div>
<div> emass_cutoff = 4.d0,</div><div> orthogonalization = 'Gram-Schmidt',</div><div> startingwfc = 'random',</div><div> ampre = 0.02,</div><div> n_inner = 8,</div><div> tcg = .true.,</div><div> passop=0.3,</div>
<div> maxiter = 200,</div><div> conv_thr=1.d-6</div><div>/</div><div><div>&IONS</div><div> ion_dynamics = 'damp',</div><div> ion_damping = 0.,</div><div> ion_positions = 'from_input',</div><div> greasp=1.0,</div>
<div> ion_radius(1) = 0.8d0,</div><div> ion_temperature = 'not_controlled',</div><div>/</div><div><br></div><div>ATOMIC_SPECIES</div><div> Ni 58.69d0 Ni.pz-nd-rrkjus.UPF</div></div><div><div>ATOMIC_POSITIONS {crystal}</div>
<div>Ni 0.0000000000000000 -0.0000000000000000 0.0000000000000000</div><div> Ni 0.0000000000000000 0.2500000000000000 0.2500000000000001</div><div> Ni 0.2500000000000000 -0.0000000000000000 0.2500000000000001</div>
<div> Ni 0.2500000000000000 0.2499999999999999 0.0000000000000000</div><div> Ni 0.5000000000000000 0.0000000000000000 0.0000000000000001</div><div> Ni 0.5000000000000000 0.2500000000000000 0.2500000000000001</div>
<div> Ni 0.7500000000000000 0.0000000000000000 0.2500000000000001</div><div> Ni 0.7500000000000000 0.2500000000000000 0.0000000000000001</div><div> Ni 0.0000000000000000 0.5000000000000000 0.0000000000000001</div>
<div> Ni 0.0000000000000000 0.7500000000000000 0.2500000000000001</div><div> Ni 0.2500000000000000 0.5000000000000000 0.2500000000000001</div><div> Ni 0.2500000000000000 0.7500000000000000 0.0000000000000001</div>
<div> Ni 0.5000000000000000 0.5000000000000000 0.0000000000000001</div><div> Ni 0.5000000000000000 0.7500000000000000 0.2500000000000001</div><div> Ni 0.7500000000000000 0.5000000000000000 0.2500000000000001</div>
<div> Ni 0.7500000000000000 0.7500000000000000 0.0000000000000001</div><div> Ni 0.0000000000000000 -0.0000000000000000 0.5000000000000000</div><div> Ni 0.0000000000000000 0.2500000000000000 0.7500000000000001</div>
<div> Ni 0.2500000000000000 -0.0000000000000000 0.7500000000000001</div><div> Ni 0.2500000000000000 0.2499999999999999 0.5000000000000000</div><div> Ni 0.5000000000000000 0.0000000000000000 0.5000000000000000</div>
<div> Ni 0.5000000000000000 0.2500000000000000 0.7500000000000001</div><div> Ni 0.7500000000000000 0.0000000000000000 0.7500000000000001</div><div> Ni 0.7500000000000000 0.2500000000000000 0.5000000000000000</div>
<div> Ni 0.0000000000000000 0.5000000000000000 0.5000000000000000</div><div> Ni 0.0000000000000000 0.7500000000000000 0.7500000000000001</div><div> Ni 0.2500000000000000 0.5000000000000000 0.7500000000000001</div>
<div> Ni 0.2500000000000000 0.7500000000000000 0.5000000000000000</div><div> Ni 0.5000000000000000 0.5000000000000000 0.5000000000000001</div><div> Ni 0.5000000000000000 0.7500000000000000 0.7500000000000001</div>
<div> Ni 0.7500000000000000 0.5000000000000000 0.7500000000000001</div></div><div><div> Ni 0.5000000000000000 0.2500000000000000 0.7500000000000001</div><div> Ni 0.7500000000000000 0.0000000000000000 0.7500000000000001</div>
<div> Ni 0.7500000000000000 0.2500000000000000 0.5000000000000000</div><div> Ni 0.0000000000000000 0.5000000000000000 0.5000000000000000</div><div> Ni 0.0000000000000000 0.7500000000000000 0.7500000000000001</div>
<div> Ni 0.2500000000000000 0.5000000000000000 0.7500000000000001</div><div> Ni 0.2500000000000000 0.7500000000000000 0.5000000000000000</div><div> Ni 0.5000000000000000 0.5000000000000000 0.5000000000000001</div>
<div> Ni 0.5000000000000000 0.7500000000000000 0.7500000000000001</div><div> Ni 0.7500000000000000 0.5000000000000000 0.7500000000000001</div><div> Ni 0.7500000000000000 0.7500000000000000 0.5000000000000001</div>
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<div><br></div><div><div><br></div></div><div><div><br></div>-- <br>Thanks<div>Ravi</div>
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