Hello,<br>I need to calculate the work function of Ni(111) slab. <br><br>So I am doing the calculations by including the dipole correction so as to identify the vacuum level .<br>Please find the input file at the end.<br><br>
But with the correction I see a step in the vacuum region in the electrostatic potential plot of around 0.2 eV <br>and I am unable to decide which of the two vacuum energies should I use to calculate the work function and why. <br clear="all">
<br><br>&control<br> calculation = 'relax'<br> prefix='Ni-dipcorr',<br> tprnfor = .true.<br> pseudo_dir = '.',<br> outdir='.'<br> wf_collect=.true.<br> tefield=.true.<br>
dipfield=.true.<br><br> /<br> &system<br> ibrav= 0,<br> nat= 6, ntyp= 1,<br> ecutwfc =35<br> ecutrho =360,<br> occupations='smearing',<br> smearing='mv',<br> degauss=0.01,<br>
nspin=2<br> starting_magnetization(1)=1.0<br> emaxpos=0.6<br> eopreg=0.05<br> eamp=0<br> edir=3<br>/<br>&electrons<br> conv_thr = 1.0d-8<br> mixing_beta = 0.2<br> mixing_mode='local-TF'<br>
<br>/<br>&IONS<br>/<br>ATOMIC_SPECIES<br> Ni 58.6931 Ni.pbe-nd-rrkjus.UPF<br>ATOMIC_POSITIONS (angstrom)<br>Ni 0.000000000 0.000000000 0.000000000 0 0 0<br>Ni 2.779543930 -0.744776550 2.034767380 0 0 0<br>
Ni 1.389771960 -0.372388280 4.069534750 0 0 0<br>Ni 0.000000000 0.000000000 6.100912698<br>Ni 2.779543930 -0.744776550 8.127474042<br>Ni 1.389771889 -0.372388192 10.129931733<br>
<br>K_POINTS {automatic}<br> 12 12 1 1 1 1<br>CELL_PARAMETERS {hexagonal}<br> 3.330000000 -3.330000000 0.00000000<br> 4.54886459 1.218864589 0.00000000<br> 0.0000000000 0.0000000000 50.0<br><br>Regards, <br>
Niharika Joshi<br><span style="color:rgb(192,192,192)">Project student,<br>Department of Physics, </span><br style="color:rgb(192,192,192)"><span style="color:rgb(192,192,192)">IISER, </span><span style="color:rgb(192,192,192)">Pune,<br>
India.<br><br></span>