<div dir="ltr">Dear all,<div><br></div><div style>I am dealing with Iron surface catalyst and I'm trying to run MD simulation with cp.x</div><div style><br></div><div style>Here is My Input file</div><div style><br></div>
<div style><div> &control</div><div> pseudo_dir = '/cluster/home/chab/verdoliv/espresso/pseudo/',</div><div> outdir='/cluster/work/scr1/verdoliv/Initial_wavefunction_min/output'</div><div> prefix='Initial_wavefunction_min',</div>
<div> title=Initial_wavefunction_min,</div><div> calculation='cp',</div><div> restart_mode = 'from_scratch',</div><div> nstep = 50,</div><div> iprint = 10,</div><div> isave = 100,</div>
<div> tstress = .FALSE.,</div><div> tprnfor = .TRUE.,</div><div> dt = 4.0d0,</div><div> etot_conv_thr = 1.d-9,</div><div> ekin_conv_thr = 1.d-4,</div><div> ndr = 50</div><div> ndw = 51,</div><div> /</div>
<div> &system</div><div> ibrav= 8,</div><div> C=38.9305, A=7.02146, B=8.10768, cosAB=0.0, cosAC=0.0, cosBC=0.0,</div><div> nat= 50,</div><div> ntyp= 2,</div><div> ecutwfc = 80.0, ecutrho = 640.0,</div>
<div> smearing='cs',</div><div> occupations='ensemble',</div><div> nbnd = 550,</div><div> nspin=1,</div><div> nr1b=24, nr2b=24, nr3b=24,</div><div> /</div><div> &electrons</div><div> orthogonalization = 'ortho',</div>
<div> startingwfc = 'random',</div><div> electron_dynamics = 'sd',</div><div> ampre = 0.02,</div><div> tcg = .true.,</div><div> passop= 0.3,</div>
<div> maxiter = 250,</div><div> emass = 300,</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 = 'none',</div><div> ion_temperature = 'not_controlled',</div><div> /</div><div>ATOMIC_SPECIES</div><div>
<div>ATOMIC_SPECIES</div><div> Fe 1. Fe.pw91-sp-van_ak.UPF</div><div> N 1. N.pw91-van_ak.UPF</div><div>ATOMIC_POSITIONS angstrom</div><div>Fe 3.517670906 2.029585846 0.473063369</div><div>Fe 3.517670906 6.078055744 0.473063369</div>
<div>Fe 0.010178272 0.000000000 0.479139716</div><div>Fe 0.010074125 4.053800000 0.476810499</div><div>Fe 4.689525652 0.000000000 1.143911287</div><div>Fe 4.690724988 4.053800000 1.146913875</div>
<div>Fe 1.178101394 2.026148930 1.147504081</div><div>Fe 1.178101394 6.081492660 1.147504081</div></div><div>...</div><div>...</div><div><div>N 2.348065911 4.053800000 10.444508962</div><div>N 2.349799703 4.053800000 11.564212110</div>
</div><div><br></div><div>----------------------------------------------------------------------------</div><div><br></div><div style>The output file says</div><div style><br></div><div style><br></div><div style><div> PERFORMING CONJUGATE GRADIENT MINIMIZATION OF EL. STATES</div>
<div> cg_sub: missed minimum, case 3, iteration 2</div><div> cg_sub: missed minimum, case 3, iteration 3</div><div> cg_sub: missed minimum, case 1, iteration 5</div><div> cg_sub: missed minimum, case 1, iteration 8</div>
<div> cg_sub: missed minimum, case 1, iteration 10</div><div> cg_sub: missed minimum, case 1, iteration 11</div><div> cg_sub: missed minimum, case 1, iteration 13</div><div> cg_sub: missed minimum, case 1, iteration 14</div>
<div> cg_sub: missed minimum, case 1, iteration 16</div><div> cg_sub: missed minimum, case 1, iteration 18</div><div> cg_sub: missed minimum, case 1, iteration 20</div><div> cg_sub: missed minimum, case 1, iteration 22</div>
<div> cg_sub: missed minimum, case 1, iteration 23</div><div> cg_sub: missed minimum, case 1, iteration 25</div><div> cg_sub: missed minimum, case 1, iteration 27</div><div> cg_sub: missed minimum, case 1, iteration 28</div>
<div> cg_sub: missed minimum, case 1, iteration 30</div><div> cg_sub: missed minimum, case 1, iteration 32</div><div> cg_sub: missed minimum, case 1, iteration 34</div><div><br></div><div><br></div>
<div style>Could any of you give my hints on this field?</div><div style><br></div><div style>Thanks in advance</div><div style><br></div><div style>Vincenzo</div></div></div></div>