[Wannier] silicane bandstructure
bssraju at iitk.ac.in
bssraju at iitk.ac.in
Wed Feb 24 11:49:38 CET 2016
sir,
i am raju, trying to do bandstructure calculations of silicane. with
the following parameters i am unable to reproduce the bandstructure
that i have got in pwscf calculations. can you suggest which parameters
i have to tweak?
&control
calculation='nscf'
pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/'
prefix='silicane_abc'
wf_collect = .true.
/
&system
ibrav=0,
nat=4, ntyp=2,
ecutwfc=50.d0,
ecutrho=500.d0,
nbnd=16,nosym=.true.,
occupations='smearing',
smearing='gauss',
degauss=0.02
/
&electrons
diagonalization='david'
mixing_mode = 'plain'
mixing_beta = 0.3,
conv_thr = 1.0d-6
/
ATOMIC_SPECIES
H 1.007940 H.pbe-rrkjus.UPF
Si 28.085500 Si.pbe-n-rrkjus_psl.0.1.UPF
ATOMIC_POSITIONS angstrom
Si 0.935 0.590 1.882
Si 2.510 3.151 1.986
H 2.779 3.322 2.256
H 1.402 0.859 1.612
CELL_PARAMETERS angstrom
3.84 0.00 0.00
-1.92 3.32 0.00
0.00 0.00 10.56
K_POINTS crystal
100
0.00000000 0.00000000 0.00000000 1.000000e-02
0.00000000 0.10000000 0.00000000 1.000000e-02
0.00000000 0.20000000 0.00000000 1.000000e-02
0.00000000 0.30000000 0.00000000 1.000000e-02
0.00000000 0.40000000 0.00000000 1.000000e-02
0.00000000 0.50000000 0.00000000 1.000000e-02
0.00000000 0.60000000 0.00000000 1.000000e-02
0.00000000 0.70000000 0.00000000 1.000000e-02
0.00000000 0.80000000 0.00000000 1.000000e-02
0.00000000 0.90000000 0.00000000 1.000000e-02
0.10000000 0.00000000 0.00000000 1.000000e-02
0.10000000 0.10000000 0.00000000 1.000000e-02
0.10000000 0.20000000 0.00000000 1.000000e-02
0.10000000 0.30000000 0.00000000 1.000000e-02
0.10000000 0.40000000 0.00000000 1.000000e-02
0.10000000 0.50000000 0.00000000 1.000000e-02
0.10000000 0.60000000 0.00000000 1.000000e-02
0.10000000 0.70000000 0.00000000 1.000000e-02
0.10000000 0.80000000 0.00000000 1.000000e-02
0.10000000 0.90000000 0.00000000 1.000000e-02
0.20000000 0.00000000 0.00000000 1.000000e-02
0.20000000 0.10000000 0.00000000 1.000000e-02
0.20000000 0.20000000 0.00000000 1.000000e-02
0.20000000 0.30000000 0.00000000 1.000000e-02
0.20000000 0.40000000 0.00000000 1.000000e-02
0.20000000 0.50000000 0.00000000 1.000000e-02
0.20000000 0.60000000 0.00000000 1.000000e-02
0.20000000 0.70000000 0.00000000 1.000000e-02
0.20000000 0.80000000 0.00000000 1.000000e-02
0.20000000 0.90000000 0.00000000 1.000000e-02
0.30000000 0.00000000 0.00000000 1.000000e-02
0.30000000 0.10000000 0.00000000 1.000000e-02
0.30000000 0.20000000 0.00000000 1.000000e-02
0.30000000 0.30000000 0.00000000 1.000000e-02
0.30000000 0.40000000 0.00000000 1.000000e-02
0.30000000 0.50000000 0.00000000 1.000000e-02
0.30000000 0.60000000 0.00000000 1.000000e-02
0.30000000 0.70000000 0.00000000 1.000000e-02
0.30000000 0.80000000 0.00000000 1.000000e-02
0.30000000 0.90000000 0.00000000 1.000000e-02
0.40000000 0.00000000 0.00000000 1.000000e-02
0.40000000 0.10000000 0.00000000 1.000000e-02
0.40000000 0.20000000 0.00000000 1.000000e-02
0.40000000 0.30000000 0.00000000 1.000000e-02
0.40000000 0.40000000 0.00000000 1.000000e-02
0.40000000 0.50000000 0.00000000 1.000000e-02
0.40000000 0.60000000 0.00000000 1.000000e-02
0.40000000 0.70000000 0.00000000 1.000000e-02
0.40000000 0.80000000 0.00000000 1.000000e-02
0.40000000 0.90000000 0.00000000 1.000000e-02
0.50000000 0.00000000 0.00000000 1.000000e-02
0.50000000 0.10000000 0.00000000 1.000000e-02
0.50000000 0.20000000 0.00000000 1.000000e-02
0.50000000 0.30000000 0.00000000 1.000000e-02
0.50000000 0.40000000 0.00000000 1.000000e-02
0.50000000 0.50000000 0.00000000 1.000000e-02
0.50000000 0.60000000 0.00000000 1.000000e-02
0.50000000 0.70000000 0.00000000 1.000000e-02
0.50000000 0.80000000 0.00000000 1.000000e-02
0.50000000 0.90000000 0.00000000 1.000000e-02
0.60000000 0.00000000 0.00000000 1.000000e-02
0.60000000 0.10000000 0.00000000 1.000000e-02
0.60000000 0.20000000 0.00000000 1.000000e-02
0.60000000 0.30000000 0.00000000 1.000000e-02
0.60000000 0.40000000 0.00000000 1.000000e-02
0.60000000 0.50000000 0.00000000 1.000000e-02
0.60000000 0.60000000 0.00000000 1.000000e-02
0.60000000 0.70000000 0.00000000 1.000000e-02
0.60000000 0.80000000 0.00000000 1.000000e-02
0.60000000 0.90000000 0.00000000 1.000000e-02
0.70000000 0.00000000 0.00000000 1.000000e-02
0.70000000 0.10000000 0.00000000 1.000000e-02
0.70000000 0.20000000 0.00000000 1.000000e-02
0.70000000 0.30000000 0.00000000 1.000000e-02
0.70000000 0.40000000 0.00000000 1.000000e-02
0.70000000 0.50000000 0.00000000 1.000000e-02
0.70000000 0.60000000 0.00000000 1.000000e-02
0.70000000 0.70000000 0.00000000 1.000000e-02
0.70000000 0.80000000 0.00000000 1.000000e-02
0.70000000 0.90000000 0.00000000 1.000000e-02
0.80000000 0.00000000 0.00000000 1.000000e-02
0.80000000 0.10000000 0.00000000 1.000000e-02
0.80000000 0.20000000 0.00000000 1.000000e-02
0.80000000 0.30000000 0.00000000 1.000000e-02
0.80000000 0.40000000 0.00000000 1.000000e-02
0.80000000 0.50000000 0.00000000 1.000000e-02
0.80000000 0.60000000 0.00000000 1.000000e-02
0.80000000 0.70000000 0.00000000 1.000000e-02
0.80000000 0.80000000 0.00000000 1.000000e-02
0.80000000 0.90000000 0.00000000 1.000000e-02
0.90000000 0.00000000 0.00000000 1.000000e-02
0.90000000 0.10000000 0.00000000 1.000000e-02
0.90000000 0.20000000 0.00000000 1.000000e-02
0.90000000 0.30000000 0.00000000 1.000000e-02
0.90000000 0.40000000 0.00000000 1.000000e-02
0.90000000 0.50000000 0.00000000 1.000000e-02
0.90000000 0.60000000 0.00000000 1.000000e-02
0.90000000 0.70000000 0.00000000 1.000000e-02
0.90000000 0.80000000 0.00000000 1.000000e-02
0.90000000 0.90000000 0.00000000 1.000000e-02
cat > silicane.win << EOF
num_bands = 16
num_wann = 6
dis_froz_max = 0.0d0
dis_froz_min = -4.6d0
dis_conv_tol = 1.0E-9
conv_tol = 1.0d-9
dis_num_iter = 20000
num_iter = 1000
num_print_cycles = 10
search_shells = 100
bands_plot = true
hr_plot = true
guiding_centres = true
write_xyz = true
begin kpoint_path
G 0.00 0.00 0.00 M 0.50 0.00 0.00
M 0.50 0.00 0.00 K 0.33 0.33 0.00
K 0.33 0.33 0.00 G 0.00 0.00 0.00
end kpoint_path
Begin Atoms_Cart
Si 0.935 0.590 1.882
Si 2.510 3.151 1.986
H 2.779 3.322 2.256
H 1.402 0.859 1.612
End Atoms_Cart
Begin Unit_Cell_Cart
3.84 0.00 0.00
-1.92 3.32 0.00
0.00 0.00 10.56
End Unit_Cell_Cart
Begin Projections
random
End Projections
mp_grid = 10 10 1
begin kpoints
0.00000000 0.00000000 0.00000000 1.000000e-02
0.00000000 0.10000000 0.00000000 1.000000e-02
0.00000000 0.20000000 0.00000000 1.000000e-02
0.00000000 0.30000000 0.00000000 1.000000e-02
0.00000000 0.40000000 0.00000000 1.000000e-02
0.00000000 0.50000000 0.00000000 1.000000e-02
0.00000000 0.60000000 0.00000000 1.000000e-02
0.00000000 0.70000000 0.00000000 1.000000e-02
0.00000000 0.80000000 0.00000000 1.000000e-02
0.00000000 0.90000000 0.00000000 1.000000e-02
0.10000000 0.00000000 0.00000000 1.000000e-02
0.10000000 0.10000000 0.00000000 1.000000e-02
0.10000000 0.20000000 0.00000000 1.000000e-02
0.10000000 0.30000000 0.00000000 1.000000e-02
0.10000000 0.40000000 0.00000000 1.000000e-02
0.10000000 0.50000000 0.00000000 1.000000e-02
0.10000000 0.60000000 0.00000000 1.000000e-02
0.10000000 0.70000000 0.00000000 1.000000e-02
0.10000000 0.80000000 0.00000000 1.000000e-02
0.10000000 0.90000000 0.00000000 1.000000e-02
0.20000000 0.00000000 0.00000000 1.000000e-02
0.20000000 0.10000000 0.00000000 1.000000e-02
0.20000000 0.20000000 0.00000000 1.000000e-02
0.20000000 0.30000000 0.00000000 1.000000e-02
0.20000000 0.40000000 0.00000000 1.000000e-02
0.20000000 0.50000000 0.00000000 1.000000e-02
0.20000000 0.60000000 0.00000000 1.000000e-02
0.20000000 0.70000000 0.00000000 1.000000e-02
0.20000000 0.80000000 0.00000000 1.000000e-02
0.20000000 0.90000000 0.00000000 1.000000e-02
0.30000000 0.00000000 0.00000000 1.000000e-02
0.30000000 0.10000000 0.00000000 1.000000e-02
0.30000000 0.20000000 0.00000000 1.000000e-02
0.30000000 0.30000000 0.00000000 1.000000e-02
0.30000000 0.40000000 0.00000000 1.000000e-02
0.30000000 0.50000000 0.00000000 1.000000e-02
0.30000000 0.60000000 0.00000000 1.000000e-02
0.30000000 0.70000000 0.00000000 1.000000e-02
0.30000000 0.80000000 0.00000000 1.000000e-02
0.30000000 0.90000000 0.00000000 1.000000e-02
0.40000000 0.00000000 0.00000000 1.000000e-02
0.40000000 0.10000000 0.00000000 1.000000e-02
0.40000000 0.20000000 0.00000000 1.000000e-02
0.40000000 0.30000000 0.00000000 1.000000e-02
0.40000000 0.40000000 0.00000000 1.000000e-02
0.40000000 0.50000000 0.00000000 1.000000e-02
0.40000000 0.60000000 0.00000000 1.000000e-02
0.40000000 0.70000000 0.00000000 1.000000e-02
0.40000000 0.80000000 0.00000000 1.000000e-02
0.40000000 0.90000000 0.00000000 1.000000e-02
0.50000000 0.00000000 0.00000000 1.000000e-02
0.50000000 0.10000000 0.00000000 1.000000e-02
0.50000000 0.20000000 0.00000000 1.000000e-02
0.50000000 0.30000000 0.00000000 1.000000e-02
0.50000000 0.40000000 0.00000000 1.000000e-02
0.50000000 0.50000000 0.00000000 1.000000e-02
0.50000000 0.60000000 0.00000000 1.000000e-02
0.50000000 0.70000000 0.00000000 1.000000e-02
0.50000000 0.80000000 0.00000000 1.000000e-02
0.50000000 0.90000000 0.00000000 1.000000e-02
0.60000000 0.00000000 0.00000000 1.000000e-02
0.60000000 0.10000000 0.00000000 1.000000e-02
0.60000000 0.20000000 0.00000000 1.000000e-02
0.60000000 0.30000000 0.00000000 1.000000e-02
0.60000000 0.40000000 0.00000000 1.000000e-02
0.60000000 0.50000000 0.00000000 1.000000e-02
0.60000000 0.60000000 0.00000000 1.000000e-02
0.60000000 0.70000000 0.00000000 1.000000e-02
0.60000000 0.80000000 0.00000000 1.000000e-02
0.60000000 0.90000000 0.00000000 1.000000e-02
0.70000000 0.00000000 0.00000000 1.000000e-02
0.70000000 0.10000000 0.00000000 1.000000e-02
0.70000000 0.20000000 0.00000000 1.000000e-02
0.70000000 0.30000000 0.00000000 1.000000e-02
0.70000000 0.40000000 0.00000000 1.000000e-02
0.70000000 0.50000000 0.00000000 1.000000e-02
0.70000000 0.60000000 0.00000000 1.000000e-02
0.70000000 0.70000000 0.00000000 1.000000e-02
0.70000000 0.80000000 0.00000000 1.000000e-02
0.70000000 0.90000000 0.00000000 1.000000e-02
0.80000000 0.00000000 0.00000000 1.000000e-02
0.80000000 0.10000000 0.00000000 1.000000e-02
0.80000000 0.20000000 0.00000000 1.000000e-02
0.80000000 0.30000000 0.00000000 1.000000e-02
0.80000000 0.40000000 0.00000000 1.000000e-02
0.80000000 0.50000000 0.00000000 1.000000e-02
0.80000000 0.60000000 0.00000000 1.000000e-02
0.80000000 0.70000000 0.00000000 1.000000e-02
0.80000000 0.80000000 0.00000000 1.000000e-02
0.80000000 0.90000000 0.00000000 1.000000e-02
0.90000000 0.00000000 0.00000000 1.000000e-02
0.90000000 0.10000000 0.00000000 1.000000e-02
0.90000000 0.20000000 0.00000000 1.000000e-02
0.90000000 0.30000000 0.00000000 1.000000e-02
0.90000000 0.40000000 0.00000000 1.000000e-02
0.90000000 0.50000000 0.00000000 1.000000e-02
0.90000000 0.60000000 0.00000000 1.000000e-02
0.90000000 0.70000000 0.00000000 1.000000e-02
0.90000000 0.80000000 0.00000000 1.000000e-02
0.90000000 0.90000000 0.00000000 1.000000e-02
end kpoints
EOF
cat > silicane.pw2wan.in << EOF
&inputpp
outdir='$TMP_DIR/'
prefix='silicane_abc'
seedname = 'silicane'
write_mmn = true
write_amn = true
write_unk = false
wan_mode = 'standalone'
/
EOF
cat > silicane.w2v.in << EOF
silicane
200
4
/
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