<div dir="ltr"><div class="gmail_default" style="font-family:arial,helvetica,sans-serif;font-size:small">Hi raju,<br><br></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif;font-size:small">My suggestion is to pay attention to the chemistry of your system, in terms of atomic orbital hybridizations and covalent bonds, since Wannier orbitals are localized and they are shown to represent the local chemistry characters. So ask yourself these questions: do the silicone atoms show sp2 or sp3 hybridization? what is the nature of the chemical bonds between Si-Si and Si-H?<br><br></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif;font-size:small">good luck!<br></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif;font-size:small">Yun-Peng Wang<br></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Wed, Feb 24, 2016 at 5:49 AM, <span dir="ltr"><<a href="mailto:bssraju@iitk.ac.in" target="_blank">bssraju@iitk.ac.in</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><br>
<br>
sir,<br>
i am raju, trying to do bandstructure calculations of silicane. with<br>
the following parameters i am unable to reproduce the bandstructure<br>
that i have got in pwscf calculations. can you suggest which parameters<br>
i have to tweak?<br>
<br>
<br>
&control<br>
calculation='nscf'<br>
pseudo_dir = '$PSEUDO_DIR/',<br>
outdir='$TMP_DIR/'<br>
prefix='silicane_abc'<br>
wf_collect = .true.<br>
<br>
/<br>
&system<br>
ibrav=0,<br>
nat=4, ntyp=2,<br>
ecutwfc=50.d0,<br>
ecutrho=500.d0,<br>
nbnd=16,nosym=.true.,<br>
occupations='smearing',<br>
smearing='gauss',<br>
degauss=0.02<br>
/<br>
&electrons<br>
diagonalization='david'<br>
mixing_mode = 'plain'<br>
mixing_beta = 0.3,<br>
conv_thr = 1.0d-6<br>
/<br>
ATOMIC_SPECIES<br>
H 1.007940 H.pbe-rrkjus.UPF<br>
Si 28.085500 Si.pbe-n-rrkjus_psl.0.1.UPF<br>
<br>
ATOMIC_POSITIONS angstrom<br>
Si 0.935 0.590 1.882<br>
Si 2.510 3.151 1.986<br>
H 2.779 3.322 2.256<br>
H 1.402 0.859 1.612<br>
<br>
CELL_PARAMETERS angstrom<br>
3.84 0.00 0.00<br>
-1.92 3.32 0.00<br>
0.00 0.00 10.56<br>
<br>
K_POINTS crystal<br>
100<br>
0.00000000 0.00000000 0.00000000 1.000000e-02<br>
0.00000000 0.10000000 0.00000000 1.000000e-02<br>
0.00000000 0.20000000 0.00000000 1.000000e-02<br>
0.00000000 0.30000000 0.00000000 1.000000e-02<br>
0.00000000 0.40000000 0.00000000 1.000000e-02<br>
0.00000000 0.50000000 0.00000000 1.000000e-02<br>
0.00000000 0.60000000 0.00000000 1.000000e-02<br>
0.00000000 0.70000000 0.00000000 1.000000e-02<br>
0.00000000 0.80000000 0.00000000 1.000000e-02<br>
0.00000000 0.90000000 0.00000000 1.000000e-02<br>
0.10000000 0.00000000 0.00000000 1.000000e-02<br>
0.10000000 0.10000000 0.00000000 1.000000e-02<br>
0.10000000 0.20000000 0.00000000 1.000000e-02<br>
0.10000000 0.30000000 0.00000000 1.000000e-02<br>
0.10000000 0.40000000 0.00000000 1.000000e-02<br>
0.10000000 0.50000000 0.00000000 1.000000e-02<br>
0.10000000 0.60000000 0.00000000 1.000000e-02<br>
0.10000000 0.70000000 0.00000000 1.000000e-02<br>
0.10000000 0.80000000 0.00000000 1.000000e-02<br>
0.10000000 0.90000000 0.00000000 1.000000e-02<br>
0.20000000 0.00000000 0.00000000 1.000000e-02<br>
0.20000000 0.10000000 0.00000000 1.000000e-02<br>
0.20000000 0.20000000 0.00000000 1.000000e-02<br>
0.20000000 0.30000000 0.00000000 1.000000e-02<br>
0.20000000 0.40000000 0.00000000 1.000000e-02<br>
0.20000000 0.50000000 0.00000000 1.000000e-02<br>
0.20000000 0.60000000 0.00000000 1.000000e-02<br>
0.20000000 0.70000000 0.00000000 1.000000e-02<br>
0.20000000 0.80000000 0.00000000 1.000000e-02<br>
0.20000000 0.90000000 0.00000000 1.000000e-02<br>
0.30000000 0.00000000 0.00000000 1.000000e-02<br>
0.30000000 0.10000000 0.00000000 1.000000e-02<br>
0.30000000 0.20000000 0.00000000 1.000000e-02<br>
0.30000000 0.30000000 0.00000000 1.000000e-02<br>
0.30000000 0.40000000 0.00000000 1.000000e-02<br>
0.30000000 0.50000000 0.00000000 1.000000e-02<br>
0.30000000 0.60000000 0.00000000 1.000000e-02<br>
0.30000000 0.70000000 0.00000000 1.000000e-02<br>
0.30000000 0.80000000 0.00000000 1.000000e-02<br>
0.30000000 0.90000000 0.00000000 1.000000e-02<br>
0.40000000 0.00000000 0.00000000 1.000000e-02<br>
0.40000000 0.10000000 0.00000000 1.000000e-02<br>
0.40000000 0.20000000 0.00000000 1.000000e-02<br>
0.40000000 0.30000000 0.00000000 1.000000e-02<br>
0.40000000 0.40000000 0.00000000 1.000000e-02<br>
0.40000000 0.50000000 0.00000000 1.000000e-02<br>
0.40000000 0.60000000 0.00000000 1.000000e-02<br>
0.40000000 0.70000000 0.00000000 1.000000e-02<br>
0.40000000 0.80000000 0.00000000 1.000000e-02<br>
0.40000000 0.90000000 0.00000000 1.000000e-02<br>
0.50000000 0.00000000 0.00000000 1.000000e-02<br>
0.50000000 0.10000000 0.00000000 1.000000e-02<br>
0.50000000 0.20000000 0.00000000 1.000000e-02<br>
0.50000000 0.30000000 0.00000000 1.000000e-02<br>
0.50000000 0.40000000 0.00000000 1.000000e-02<br>
0.50000000 0.50000000 0.00000000 1.000000e-02<br>
0.50000000 0.60000000 0.00000000 1.000000e-02<br>
0.50000000 0.70000000 0.00000000 1.000000e-02<br>
0.50000000 0.80000000 0.00000000 1.000000e-02<br>
0.50000000 0.90000000 0.00000000 1.000000e-02<br>
0.60000000 0.00000000 0.00000000 1.000000e-02<br>
0.60000000 0.10000000 0.00000000 1.000000e-02<br>
0.60000000 0.20000000 0.00000000 1.000000e-02<br>
0.60000000 0.30000000 0.00000000 1.000000e-02<br>
0.60000000 0.40000000 0.00000000 1.000000e-02<br>
0.60000000 0.50000000 0.00000000 1.000000e-02<br>
0.60000000 0.60000000 0.00000000 1.000000e-02<br>
0.60000000 0.70000000 0.00000000 1.000000e-02<br>
0.60000000 0.80000000 0.00000000 1.000000e-02<br>
0.60000000 0.90000000 0.00000000 1.000000e-02<br>
0.70000000 0.00000000 0.00000000 1.000000e-02<br>
0.70000000 0.10000000 0.00000000 1.000000e-02<br>
0.70000000 0.20000000 0.00000000 1.000000e-02<br>
0.70000000 0.30000000 0.00000000 1.000000e-02<br>
0.70000000 0.40000000 0.00000000 1.000000e-02<br>
0.70000000 0.50000000 0.00000000 1.000000e-02<br>
0.70000000 0.60000000 0.00000000 1.000000e-02<br>
0.70000000 0.70000000 0.00000000 1.000000e-02<br>
0.70000000 0.80000000 0.00000000 1.000000e-02<br>
0.70000000 0.90000000 0.00000000 1.000000e-02<br>
0.80000000 0.00000000 0.00000000 1.000000e-02<br>
0.80000000 0.10000000 0.00000000 1.000000e-02<br>
0.80000000 0.20000000 0.00000000 1.000000e-02<br>
0.80000000 0.30000000 0.00000000 1.000000e-02<br>
0.80000000 0.40000000 0.00000000 1.000000e-02<br>
0.80000000 0.50000000 0.00000000 1.000000e-02<br>
0.80000000 0.60000000 0.00000000 1.000000e-02<br>
0.80000000 0.70000000 0.00000000 1.000000e-02<br>
0.80000000 0.80000000 0.00000000 1.000000e-02<br>
0.80000000 0.90000000 0.00000000 1.000000e-02<br>
0.90000000 0.00000000 0.00000000 1.000000e-02<br>
0.90000000 0.10000000 0.00000000 1.000000e-02<br>
0.90000000 0.20000000 0.00000000 1.000000e-02<br>
0.90000000 0.30000000 0.00000000 1.000000e-02<br>
0.90000000 0.40000000 0.00000000 1.000000e-02<br>
0.90000000 0.50000000 0.00000000 1.000000e-02<br>
0.90000000 0.60000000 0.00000000 1.000000e-02<br>
0.90000000 0.70000000 0.00000000 1.000000e-02<br>
0.90000000 0.80000000 0.00000000 1.000000e-02<br>
0.90000000 0.90000000 0.00000000 1.000000e-02<br>
<br>
<br>
<br>
cat > silicane.win << EOF<br>
<br>
num_bands = 16<br>
num_wann = 6<br>
dis_froz_max = 0.0d0<br>
dis_froz_min = -4.6d0<br>
<br>
dis_conv_tol = 1.0E-9<br>
conv_tol = 1.0d-9<br>
<br>
dis_num_iter = 20000<br>
num_iter = 1000<br>
num_print_cycles = 10<br>
search_shells = 100<br>
<br>
bands_plot = true<br>
hr_plot = true<br>
<br>
guiding_centres = true<br>
write_xyz = true<br>
<br>
begin kpoint_path<br>
G 0.00 0.00 0.00 M 0.50 0.00 0.00<br>
M 0.50 0.00 0.00 K 0.33 0.33 0.00<br>
K 0.33 0.33 0.00 G 0.00 0.00 0.00<br>
end kpoint_path<br>
<br>
Begin Atoms_Cart<br>
Si 0.935 0.590 1.882<br>
Si 2.510 3.151 1.986<br>
H 2.779 3.322 2.256<br>
H 1.402 0.859 1.612<br>
End Atoms_Cart<br>
<br>
Begin Unit_Cell_Cart<br>
3.84 0.00 0.00<br>
-1.92 3.32 0.00<br>
0.00 0.00 10.56<br>
End Unit_Cell_Cart<br>
<br>
Begin Projections<br>
random<br>
End Projections<br>
<br>
mp_grid = 10 10 1<br>
<br>
begin kpoints<br>
0.00000000 0.00000000 0.00000000 1.000000e-02<br>
0.00000000 0.10000000 0.00000000 1.000000e-02<br>
0.00000000 0.20000000 0.00000000 1.000000e-02<br>
0.00000000 0.30000000 0.00000000 1.000000e-02<br>
0.00000000 0.40000000 0.00000000 1.000000e-02<br>
0.00000000 0.50000000 0.00000000 1.000000e-02<br>
0.00000000 0.60000000 0.00000000 1.000000e-02<br>
0.00000000 0.70000000 0.00000000 1.000000e-02<br>
0.00000000 0.80000000 0.00000000 1.000000e-02<br>
0.00000000 0.90000000 0.00000000 1.000000e-02<br>
0.10000000 0.00000000 0.00000000 1.000000e-02<br>
0.10000000 0.10000000 0.00000000 1.000000e-02<br>
0.10000000 0.20000000 0.00000000 1.000000e-02<br>
0.10000000 0.30000000 0.00000000 1.000000e-02<br>
0.10000000 0.40000000 0.00000000 1.000000e-02<br>
0.10000000 0.50000000 0.00000000 1.000000e-02<br>
0.10000000 0.60000000 0.00000000 1.000000e-02<br>
0.10000000 0.70000000 0.00000000 1.000000e-02<br>
0.10000000 0.80000000 0.00000000 1.000000e-02<br>
0.10000000 0.90000000 0.00000000 1.000000e-02<br>
0.20000000 0.00000000 0.00000000 1.000000e-02<br>
0.20000000 0.10000000 0.00000000 1.000000e-02<br>
0.20000000 0.20000000 0.00000000 1.000000e-02<br>
0.20000000 0.30000000 0.00000000 1.000000e-02<br>
0.20000000 0.40000000 0.00000000 1.000000e-02<br>
0.20000000 0.50000000 0.00000000 1.000000e-02<br>
0.20000000 0.60000000 0.00000000 1.000000e-02<br>
0.20000000 0.70000000 0.00000000 1.000000e-02<br>
0.20000000 0.80000000 0.00000000 1.000000e-02<br>
0.20000000 0.90000000 0.00000000 1.000000e-02<br>
0.30000000 0.00000000 0.00000000 1.000000e-02<br>
0.30000000 0.10000000 0.00000000 1.000000e-02<br>
0.30000000 0.20000000 0.00000000 1.000000e-02<br>
0.30000000 0.30000000 0.00000000 1.000000e-02<br>
0.30000000 0.40000000 0.00000000 1.000000e-02<br>
0.30000000 0.50000000 0.00000000 1.000000e-02<br>
0.30000000 0.60000000 0.00000000 1.000000e-02<br>
0.30000000 0.70000000 0.00000000 1.000000e-02<br>
0.30000000 0.80000000 0.00000000 1.000000e-02<br>
0.30000000 0.90000000 0.00000000 1.000000e-02<br>
0.40000000 0.00000000 0.00000000 1.000000e-02<br>
0.40000000 0.10000000 0.00000000 1.000000e-02<br>
0.40000000 0.20000000 0.00000000 1.000000e-02<br>
0.40000000 0.30000000 0.00000000 1.000000e-02<br>
0.40000000 0.40000000 0.00000000 1.000000e-02<br>
0.40000000 0.50000000 0.00000000 1.000000e-02<br>
0.40000000 0.60000000 0.00000000 1.000000e-02<br>
0.40000000 0.70000000 0.00000000 1.000000e-02<br>
0.40000000 0.80000000 0.00000000 1.000000e-02<br>
0.40000000 0.90000000 0.00000000 1.000000e-02<br>
0.50000000 0.00000000 0.00000000 1.000000e-02<br>
0.50000000 0.10000000 0.00000000 1.000000e-02<br>
0.50000000 0.20000000 0.00000000 1.000000e-02<br>
0.50000000 0.30000000 0.00000000 1.000000e-02<br>
0.50000000 0.40000000 0.00000000 1.000000e-02<br>
0.50000000 0.50000000 0.00000000 1.000000e-02<br>
0.50000000 0.60000000 0.00000000 1.000000e-02<br>
0.50000000 0.70000000 0.00000000 1.000000e-02<br>
0.50000000 0.80000000 0.00000000 1.000000e-02<br>
0.50000000 0.90000000 0.00000000 1.000000e-02<br>
0.60000000 0.00000000 0.00000000 1.000000e-02<br>
0.60000000 0.10000000 0.00000000 1.000000e-02<br>
0.60000000 0.20000000 0.00000000 1.000000e-02<br>
0.60000000 0.30000000 0.00000000 1.000000e-02<br>
0.60000000 0.40000000 0.00000000 1.000000e-02<br>
0.60000000 0.50000000 0.00000000 1.000000e-02<br>
0.60000000 0.60000000 0.00000000 1.000000e-02<br>
0.60000000 0.70000000 0.00000000 1.000000e-02<br>
0.60000000 0.80000000 0.00000000 1.000000e-02<br>
0.60000000 0.90000000 0.00000000 1.000000e-02<br>
0.70000000 0.00000000 0.00000000 1.000000e-02<br>
0.70000000 0.10000000 0.00000000 1.000000e-02<br>
0.70000000 0.20000000 0.00000000 1.000000e-02<br>
0.70000000 0.30000000 0.00000000 1.000000e-02<br>
0.70000000 0.40000000 0.00000000 1.000000e-02<br>
0.70000000 0.50000000 0.00000000 1.000000e-02<br>
0.70000000 0.60000000 0.00000000 1.000000e-02<br>
0.70000000 0.70000000 0.00000000 1.000000e-02<br>
0.70000000 0.80000000 0.00000000 1.000000e-02<br>
0.70000000 0.90000000 0.00000000 1.000000e-02<br>
0.80000000 0.00000000 0.00000000 1.000000e-02<br>
0.80000000 0.10000000 0.00000000 1.000000e-02<br>
0.80000000 0.20000000 0.00000000 1.000000e-02<br>
0.80000000 0.30000000 0.00000000 1.000000e-02<br>
0.80000000 0.40000000 0.00000000 1.000000e-02<br>
0.80000000 0.50000000 0.00000000 1.000000e-02<br>
0.80000000 0.60000000 0.00000000 1.000000e-02<br>
0.80000000 0.70000000 0.00000000 1.000000e-02<br>
0.80000000 0.80000000 0.00000000 1.000000e-02<br>
0.80000000 0.90000000 0.00000000 1.000000e-02<br>
0.90000000 0.00000000 0.00000000 1.000000e-02<br>
0.90000000 0.10000000 0.00000000 1.000000e-02<br>
0.90000000 0.20000000 0.00000000 1.000000e-02<br>
0.90000000 0.30000000 0.00000000 1.000000e-02<br>
0.90000000 0.40000000 0.00000000 1.000000e-02<br>
0.90000000 0.50000000 0.00000000 1.000000e-02<br>
0.90000000 0.60000000 0.00000000 1.000000e-02<br>
0.90000000 0.70000000 0.00000000 1.000000e-02<br>
0.90000000 0.80000000 0.00000000 1.000000e-02<br>
0.90000000 0.90000000 0.00000000 1.000000e-02<br>
<br>
end kpoints<br>
<br>
EOF<br>
<br>
<br>
cat > <a href="http://silicane.pw2wan.in" rel="noreferrer" target="_blank">silicane.pw2wan.in</a> << EOF<br>
&inputpp<br>
outdir='$TMP_DIR/'<br>
prefix='silicane_abc'<br>
seedname = 'silicane'<br>
write_mmn = true<br>
write_amn = true<br>
write_unk = false<br>
wan_mode = 'standalone'<br>
/<br>
EOF<br>
<br>
<br>
cat > <a href="http://silicane.w2v.in" rel="noreferrer" target="_blank">silicane.w2v.in</a> << EOF<br>
silicane<br>
200<br>
4<br>
/<br>
<br>
<br>
_______________________________________________<br>
Wannier mailing list<br>
<a href="mailto:Wannier@quantum-espresso.org">Wannier@quantum-espresso.org</a><br>
<a href="http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier" rel="noreferrer" target="_blank">http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier</a><br>
</blockquote></div><br><br clear="all"><br>-- <br><div class="gmail_signature">--------------------------------------------------------<br>Yun-Peng Wang<br>Postdoctoral Associate<br>Department of Physics and the<br>Quantum Theory Project<br>University of Florida<br><a href="mailto:ypwang@ufl.edu" target="_blank">ypwang@ufl.edu</a></div>
</div>