<div dir="ltr"><div><div><div><div><div>Dear All, <br><br></div>I would like to understand graphene/Ni interactions. I am doing spin polarized calculations. I am using norm-conserving pseudopotential and PWSCF 5.4. My system is not converging properly. It's energy is increasing after few steps. Below I have mentioned my input please find it. Please let me know your suggestions. <br><br></div>Thank you,<br></div>SC<br></div>Materials Science and Engineering <br></div>CUA, USA. <br><br><br><div><div><div><div><div>Input:- <br><br>
<p class="MsoNormal" style="margin-bottom:0.0001pt">&CONTROL</p>
<p class="MsoNormal" style="margin-bottom:0.0001pt"><span> </span>calculation = 'relax',</p>
<p class="MsoNormal" style="margin-bottom:0.0001pt"><span> </span>restart_mode='from_scratch'</p>
<p class="MsoNormal" style="margin-bottom:0.0001pt"><span> </span>outdir = '/tmp/snc8_Ni_1G_T/'</p>
<p class="MsoNormal" style="margin-bottom:0.0001pt"><span> </span>prefix='Ni_1G_T',</p>
<p class="MsoNormal" style="margin-bottom:0.0001pt"><span> </span>forc_conv_thr = 1.0D-5,</p>
<p class="MsoNormal" style="margin-bottom:0.0001pt"><span> </span>etot_conv_thr = 1.0D-6,</p>
<p class="MsoNormal" style="margin-bottom:0.0001pt"><span> </span>wf_collect=.true.</p>
<p class="MsoNormal" style="margin-bottom:0.0001pt"><span> </span>verbosity = 'high'</p>
<p class="MsoNormal" style="margin-bottom:0.0001pt"><span> </span>!tstress = .true.</p>
<p class="MsoNormal" style="margin-bottom:0.0001pt"><span> </span>tprnfor = .true.</p>
<p class="MsoNormal" style="margin-bottom:0.0001pt"><span> </span>pseudo_dir =
'/home/snc8/2D-Materials/Graphene/Potential',</p>
<p class="MsoNormal" style="margin-bottom:0.0001pt"><span> </span>/</p>
<p class="MsoNormal" style="margin-bottom:0.0001pt"><span> </span>&SYSTEM</p>
<p class="MsoNormal" style="margin-bottom:0.0001pt"><span> </span>ibrav = 0,</p>
<p class="MsoNormal" style="margin-bottom:0.0001pt"><span> </span>!celldm(1) =
18.597618886032886032886032886033,</p>
<p class="MsoNormal" style="margin-bottom:0.0001pt"><span> </span>!celldm(3) =
2.0325202936826629252058574810555,</p>
<p class="MsoNormal" style="margin-bottom:0.0001pt"><span> </span>nat = 7,</p>
<p class="MsoNormal" style="margin-bottom:0.0001pt"><span> </span>ntyp = 2,</p>
<p class="MsoNormal" style="margin-bottom:0.0001pt"><span> </span>!nbnd = 56,</p>
<p class="MsoNormal" style="margin-bottom:0.0001pt"><span> </span>nspin = 2</p>
<p class="MsoNormal" style="margin-bottom:0.0001pt"><span> </span>!lspinorb = .true.,</p>
<p class="MsoNormal" style="margin-bottom:0.0001pt"><span> </span>!noncolin = .true.,</p>
<p class="MsoNormal" style="margin-bottom:0.0001pt"><span> </span>starting_magnetization(1) = 0.5,</p>
<p class="MsoNormal" style="margin-bottom:0.0001pt"><span> </span>starting_magnetization(2) = 0.0,</p>
<p class="MsoNormal" style="margin-bottom:0.0001pt"><span> </span>ecutwfc = 60,</p>
<p class="MsoNormal" style="margin-bottom:0.0001pt"><span> </span>!ecutrho = 400</p>
<p class="MsoNormal" style="margin-bottom:0.0001pt"><span> </span>occupations='smearing',
smearing='mp',</p>
<p class="MsoNormal" style="margin-bottom:0.0001pt"><span> </span>degauss=0.02</p>
<p class="MsoNormal" style="margin-bottom:0.0001pt"><span> </span>input_dft = 'vdw-df2-c09'</p>
<p class="MsoNormal" style="margin-bottom:0.0001pt"><span> </span>ts_vdw_econv_thr = 1.5D-6</p>
<p class="MsoNormal" style="margin-bottom:0.0001pt"><span> </span><span> </span><span> </span>/</p>
<p class="MsoNormal" style="margin-bottom:0.0001pt"> </p>
<p class="MsoNormal" style="margin-bottom:0.0001pt">&ELECTRONS</p>
<p class="MsoNormal" style="margin-bottom:0.0001pt"><span> </span>!diagonalization='david'</p>
<p class="MsoNormal" style="margin-bottom:0.0001pt"><span> </span><span> </span>!electron_maxstep = 500</p>
<p class="MsoNormal" style="margin-bottom:0.0001pt"><span> </span>!startingwfc='random'</p>
<p class="MsoNormal" style="margin-bottom:0.0001pt"><span> </span>!mixing_mode = 'plain'</p>
<p class="MsoNormal" style="margin-bottom:0.0001pt"><span> </span>conv_thr = 1.0D-8</p>
<p class="MsoNormal" style="margin-bottom:0.0001pt"><span> </span>!mixing_mode = 'TF'</p>
<p class="MsoNormal" style="margin-bottom:0.0001pt"><span> </span>!mixing_ndim = 8,</p>
<p class="MsoNormal" style="margin-bottom:0.0001pt"><span> </span>mixing_beta = 0.3D0,</p>
<p class="MsoNormal" style="margin-bottom:0.0001pt"><span> </span>/</p>
<p class="MsoNormal" style="margin-bottom:0.0001pt"><span> </span>&IONS</p>
<p class="MsoNormal" style="margin-bottom:0.0001pt"><span> </span>ion_dynamics<span> </span>= 'damp',</p>
<p class="MsoNormal" style="margin-bottom:0.0001pt"><span> </span>upscale<span> </span>= 100.D0,</p>
<p class="MsoNormal" style="margin-bottom:0.0001pt">/</p>
<p class="MsoNormal" style="margin-bottom:0.0001pt">CELL_PARAMETERS
{angstrom}</p>
<p class="MsoNormal" style="margin-bottom:0.0001pt"><span> </span>2.4800000000<span> </span>0.0000000000<span> </span>0.0000000000</p>
<p class="MsoNormal" style="margin-bottom:0.0001pt"><span> </span>-1.2400000000<span> </span>2.1477430179<span> </span>0.0000000000</p>
<p class="MsoNormal" style="margin-bottom:0.0001pt"><span> </span>0.0000000000<span> </span>0.0000000000<span> </span>42.0000000000</p>
<p class="MsoNormal" style="margin-bottom:0.0001pt"> </p>
<p class="MsoNormal" style="margin-bottom:0.0001pt">ATOMIC_SPECIES</p>
<p class="MsoNormal" style="margin-bottom:0.0001pt"><span> </span>Ni<span>
</span>58.6934 ni_gga_srl.upf</p>
<p class="MsoNormal" style="margin-bottom:0.0001pt"><span> </span>C<span>
</span>12.011<span> </span>c_gga_srl.upf</p>
<p class="MsoNormal" style="margin-bottom:0.0001pt"> </p>
<p class="MsoNormal" style="margin-bottom:0.0001pt">ATOMIC_POSITIONS
{crystal}</p>
<p class="MsoNormal" style="margin-bottom:0.0001pt">C<span> </span>0.000000000<span> </span>0.000000000<span>
</span>0.064200000</p>
<p class="MsoNormal" style="margin-bottom:0.0001pt">C<span> </span>0.333333313<span> </span>0.666666627<span>
</span>0.064200000</p>
<p class="MsoNormal" style="margin-bottom:0.0001pt">C<span> </span>0.000000000<span> </span>0.000000000<span>
</span>0.145200000<span> </span>0<span> </span>0<span> </span>0</p>
<p class="MsoNormal" style="margin-bottom:0.0001pt">C<span> </span>0.666666627<span> </span>0.333333333<span>
</span>0.145200000<span> </span>0<span> </span>0<span> </span>0</p>
<p class="MsoNormal" style="margin-bottom:0.0001pt">Ni<span> </span>0.000000000<span> </span>0.000000000<span>
</span>0.226200000<span> </span>0<span> </span>0<span> </span>0</p>
<p class="MsoNormal" style="margin-bottom:0.0001pt">Ni<span> </span>0.333333343<span> </span>0.666666687<span>
</span>0.274800000</p>
<p class="MsoNormal" style="margin-bottom:0.0001pt">Ni<span> </span>0.666666627<span> </span>0.333333313<span>
</span>0.323400000</p>
<p class="MsoNormal" style="margin-bottom:0.0001pt"> </p>
<br></div><div><br></div></div></div></div></div></div>