[Wannier] silicane bandstructure
Yunpeng Wang
yunpengwang85 at gmail.com
Wed Feb 24 16:20:26 CET 2016
Hi raju,
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?
good luck!
Yun-Peng Wang
On Wed, Feb 24, 2016 at 5:49 AM, <bssraju at iitk.ac.in> wrote:
>
>
> 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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>
--
--------------------------------------------------------
Yun-Peng Wang
Postdoctoral Associate
Department of Physics and the
Quantum Theory Project
University of Florida
ypwang at ufl.edu
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