Hi, In general, you have to take the corrected average electrostatic potential at the vacuum level with the dipole layer correction. 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
Could you please report the workfunction value for Ni(111)? 1) without mixing_mode and without dipole layer correction? 2) with mixing_mode and without dipole layer correction? Best regards, Ali Kachmar Date: Sat, 13 Apr 2013 17:45:07 +0530 From: [email protected] To: pw_forum at pwscf.org Subject: [Pw_forum] Two vacuum energies with dipole correction Hello, I need to calculate the work function of Ni(111) slab. So I am doing the calculations by including the dipole correction so as to identify the vacuum level . Please find the input file at the end. But with the correction I see a step in the vacuum region in the electrostatic potential plot of around 0.2 eV and I am unable to decide which of the two vacuum energies should I use to calculate the work function and why. &control calculation = 'relax' prefix='Ni-dipcorr', tprnfor = .true. pseudo_dir = '.', outdir='.' wf_collect=.true. tefield=.true. dipfield=.true. / &system ibrav= 0, nat= 6, ntyp= 1, ecutwfc =35 ecutrho =360, occupations='smearing', smearing='mv', degauss=0.01, nspin=2 starting_magnetization(1)=1.0 emaxpos=0.6 eopreg=0.05 eamp=0 edir=3 / &electrons conv_thr = 1.0d-8 mixing_beta = 0.2 mixing_mode='local-TF' / &IONS / ATOMIC_SPECIES Ni 58.6931 Ni.pbe-nd-rrkjus.UPF ATOMIC_POSITIONS (angstrom) Ni 0.000000000 0.000000000 0.000000000 0 0 0 Ni 2.779543930 -0.744776550 2.034767380 0 0 0 Ni 1.389771960 -0.372388280 4.069534750 0 0 0 Ni 0.000000000 0.000000000 6.100912698 Ni 2.779543930 -0.744776550 8.127474042 Ni 1.389771889 -0.372388192 10.129931733 K_POINTS {automatic} 12 12 1 1 1 1 CELL_PARAMETERS {hexagonal} 3.330000000 -3.330000000 0.00000000 4.54886459 1.218864589 0.00000000 0.0000000000 0.0000000000 50.0 Regards, Niharika Joshi Project student, Department of Physics, IISER, Pune, India. _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://pwscf.org/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130413/65280b6f/attachment.html
