<div dir="ltr">Dear Quantum espresso users,<div><br></div><div>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</div>
<div><br></div><div>Input</div><div> &CONTROL</div><div> calculation = 'cp',</div><div> restart_mode = 'from_scratch',</div><div> nstep = 5,</div><div> iprint = 1,</div><div> isave = 1,</div><div>
ndr=61,</div><div> ndw=62,</div><div> etot_conv_thr = 1.D-5,</div><div>ekin_conv_thr = 1.D-8,</div><div> tstress = .TRUE.,</div><div> tprnfor = .TRUE.,</div><div> dt = 125.0d0,</div><div> prefix = 'Ni',</div>
<div> pseudo_dir = '../pspot',</div><div> outdir = '../pspot//temp',</div><div>/</div><div>&system</div><div> ibrav=0,</div><div> nat=32, ntyp=1, nspin=2,</div><div> ecutwfc=24,</div>
<div> nbnd=512,</div><div> ecutrho = 96,</div><div> nr1b=16,nr2b=16,nr3b=16</div><div> occupations = 'ensemble',</div><div> smearing='cs',</div><div> degauss=0.025,</div><div>tot_magnetization=19.84,</div>
<div>/</div><div> &electrons</div><div> diagonalization='david',</div><div> mixing_mode = 'plain'</div><div> mixing_beta = 0.7,</div><div> orthogonalization = 'Gram-Schmidt',</div>
<div> startingwfc = 'random',</div><div> ampre = 0.02,</div><div> tcg = .true.,</div><div> passop= 0.3,</div><div> maxiter = 250,</div><div> emass_cutoff = 3.00,</div>
<div> conv_thr=1.d-6</div><div> n_inner = 2,</div><div> lambda_cold = 0.03,</div><div> niter_cold_restart = 2,</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>&Cell</div>
<div>/</div><div><br></div><div>ATOMIC_SPECIES</div><div> Ni 58.69d0 Ni.pz-nd-rrkjus.UPF</div><div>ATOMIC_POSITIONS {crystal}<br></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> Ni 0.7500000000000000 0.7500000000000000 0.5000000000000001</div>
<div>CELL_PARAMETERS<br></div><div>12.95973 <span class="" style="white-space:pre"> </span>0<span class="" style="white-space:pre"> </span> 0</div><div>0 <span class="" style="white-space:pre"> </span> 12.95974083 0</div>
<div>0 <span class="" style="white-space:pre"> </span>0 12.95974083</div><div><br></div><div><br></div><div><br></div><div><div>Thank You,<div>Ravi</div>
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