<div style='font-size:10pt;font-family:Dotum;'>
Respected Members,<br><br>Need guidance to reach converge in case of Ni111-3 layer system. I've been modifying input file to reach convergence. The structure file and total energies, scf correction etc. are mentioned below. <br><br> &control<br> calculation='relax'<br> restart_mode='from_scratch'<br> pseudo_dir = '/share/QE_pseudo'<br> outdir='./'<br> prefix='Graphane'<br> forc_conv_thr=1.0D-4<br>! dt = 20<br>! tefield = .true.<br> nstep=10000<br>/<br> &system<br> ibrav= 0<br> nat= 12, ntyp= 1<br> nspin =2<br> starting_magnetization(1) = 3<br> ecutwfc =60.0<br> occupations='smearing'<br> degauss=0.002<br>/<br> &electrons<br>! conv_thr=1.0D-8<br> mixing_mode='plain'<br> scf_must_converge=.false.<br> mixing_beta=0.1D0<br>! electron_maxstep=400<br> /<br>&ions<br> ion_dynamics = 'damp'<br> /<br>! &cell<br>! cell_dynamics = 'damp-w'<br>! cell_factor = 10.1D0<br>/<br>CELL_PARAMETERS {angstrom}<br> 4.628949678 -0.000059278 0.000000171<br> 2.314520462 4.008780752 0.000050258<br> -0.000002055 0.000164552 15.363102749<br>ATOMIC_SPECIES<br>Ni 58.6934 Ni.pbe-mt_fhi.UPF<br>ATOMIC_POSITIONS {angstrom}<br>Ni 6.185153742 3.646046341 1.348253377<br>Ni 2.712614085 0.304163956 3.137196752<br>Ni 3.868845875 0.973870891 4.923613077<br>Ni 3.868707285 3.646335425&nb
sp; 1.348349557<br>Ni 0.397681999 0.305359478 3.137818635<br>Ni 1.556053191 0.973656938 4.923489587<br>Ni 5.027141343 1.640311285 1.348093705<br>Ni 3.870657487 2.309939961 3.137315885<br>Ni 5.026647342 2.977909685 4.924371542<br>Ni 2.712061470 1.641532191 1.348727685<br>Ni 1.554291792 2.310167576 3.137760015<br>Ni 2.712625276 2.976880170 4.923492121<br>K_POINTS {automatic}<br> 5 5 1 0 0 0<br><br>! total energy = -834.04552747 Ry <br>! total energy = -834.04325469 Ry<br>! total energy = -834.04425938 Ry<br>! total energy = -834.04556520 Ry<br>! total energy = -834.04556221 Ry<br>! total energy = -834.04560185 Ry<br>! total energy = -834.04580045 Ry<br>! total energy
= -834.04582115 Ry<br>! total energy = -834.04583776 Ry<br>! total energy = -834.04584253 Ry<br>! total energy = -834.04583029 Ry<br>! total energy = -834.04589055 Ry<br>! total energy = -834.04570016 Ry<br>! total energy = -834.04490235 Ry<br>! total energy = -834.04560042 Ry<br>! total energy = -834.04574493 Ry<br>! total energy = -834.04600448 Ry<br><br>scf.out: Total force = 0.088206 Total SCF correction = 0.113130<br>scf.out: Total force = 0.140165 Total SCF correction = 0.037912<br>scf.out: Total force = 0.092519 Total SCF correction = 0.030267<br>scf.out: Total force = 0.048388 Total SCF correction = &nbs
p; 0.016446<br>scf.out: Total force = 0.062745 Total SCF correction = 0.044247<br>scf.out: Total force = 0.104253 Total SCF correction = 0.116776<br>scf.out: Total force = 0.053904 Total SCF correction = 0.025717<br>scf.out: Total force = 0.122921 Total SCF correction = 0.063699<br>scf.out: Total force = 0.025226 Total SCF correction = 0.027631<br>scf.out: Total force = 0.011274 Total SCF correction = 0.012270<br>scf.out: Total force = 0.025677 Total SCF correction = 0.021381<br>scf.out: Total force = 0.035157 Total SCF correction = 0.034833<br>scf.out: Total force = 0.063476 Total SCF correction = 0.056687<br>scf.out: Total force = 0.079490 Total SCF correction = 0.079141<br>scf.out: Total force = 0.052827 Total SCF correction = 0.069824<br>scf.out: Total force = 0.064376 Total SCF correction = 0.027837<br>scf.out: Total force =
0.067484 Total SCF correction = 0.037266<br>scf.out: Total force = 0.015039 Total SCF correction = 0.024648<br>scf.out: Total force = 0.046140 Total SCF correction = 0.040192<br>scf.out: Total force = 0.025068 Total SCF correction = 0.017854<br>scf.out: Total force = 0.020379 Total SCF correction = 0.020046<br>scf.out: Total force = 0.034212 Total SCF correction = 0.034744<br>scf.out: Total force = 0.026304 Total SCF correction = 0.033508<br>scf.out: Total force = 0.083963 Total SCF correction = 0.083887<br>scf.out: Total force = 0.102462 Total SCF correction = 0.099927<br>scf.out: Total force = 0.027946 Total SCF correction = 0.029401<br>scf.out: Total force = 0.044795 Total SCF correction = 0.053232<br>scf.out: Total force = 0.053163 Total SCF correction = 0.019175<br>scf.out: Total force = 0.016463 Total SCF correction = 0.01
8985<br>scf.out: Total force = 0.037059 Total SCF correction = 0.024049<br>scf.out: Total force = 0.036207 Total SCF correction = 0.033862<br>scf.out: Total force = 0.253157 Total SCF correction = 0.023862<br><br>Best wishes<br>Masood <br>UNIST, Korea<br>
</div>
<br/><br/>
<img src="http://mail.unist.ac.kr/mail/PutAck.jsp?ack_args=c2VudF9maWxlPW1hc3lvdXNhZjFAdW5pc3QuYWMua3IvLlNlbnQvMTQzNjQwOTMxNDI4Ni43MzI1MC51bmlzdCZzZW5kX2RhdGU9MjAxNTA3MDkxMTM1MTQmc3ViamVjdD1Db252ZXJnZW5jZSBQcm9ibGVtIGZvciBOaTExMS0zIGxheWVyIHN5c3RlbQ==&to_email=pw_forum@pwscf.org____________________________________________________________________________________________________________________________________" width="1" border="0" height="1">