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<body class='hmmessage'><div dir='ltr'><br>Dear Joshi,<br><br>>Thanks a lot for your reply.<br><br>>The work function value that I get without the dipole correction is 4.9 eV <br>>and the with dipole correction I get 5 eV and 4.8 eV if I take lower and higher potential value<br>
>in the vacuum region. <br><br>>And I couldn't follow what you meant by 'without mixing_mode'.<br><br>>Won't the code take the default mixing_mode? <br><br>yes, but the default is different from what have you used!<br><br>>And how does it help in this case?<br clear="all">
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font-family:Calibri </style><div dir="ltr"><div>I don't know! This why I asked to see if the mixing used in your calculation has an effect to the calculated workfunction.<br><br>regards,<br>Ali<br><br><br><hr id="stopSpelling">From: kachmar_ali@hotmail.fr<br>To: pw_forum@pwscf.org<br>Subject: RE: [Pw_forum] Two vacuum energies with dipole correction<br>Date: Sat, 13 Apr 2013 14:08:22 +0000<br><br>
Hi,<br><br>In general, you have to take the corrected
average electrostatic potential at the vacuum level with the dipole
layer correction. <br>What's relevant is to report please the
workfunction value you get for Ni(111). If you have converged all the
your input parameters you should get something close to the workfunction
experimental value which is around 5.1-5.3 eV<br><br>Could you please report the workfunction value for Ni(111)?<br><br>1) without mixing_mode and without dipole layer correction?<br>2) with mixing_mode and without dipole layer correction?<br><br>Best regards,<br>Ali Kachmar<br><hr id="ecxstopSpelling">Date: Sat, 13 Apr 2013 17:45:07 +0530<br>From: niharikaj@students.iiserpune.ac.in<br>To: pw_forum@pwscf.org<br>Subject: [Pw_forum] Two vacuum energies with dipole correction<br><br>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.</span><br></div></div>
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