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<font size="2"><font size="2">Dear Wannier90 users and
developers:
<br />
<br /> I'm a newbie of QE and Wannier90, I'm studying a paper
"Thermoelectric of
single-layered SnSe sheet" (here is the paper's
link:http://www.ncbi.nlm.nih.gov/pubmed/26367369),
<br />and I want to make the same result as the paper's, e.g. seebeck
coefficient and conductivity. First I relax the structure, and </font><font size="2"><font size="2">I follow the step in the example 16 of wannier90
tutorial,
<br /></font>but the result I get is quite different from
it:</font></font>
<div><img src="/cgi-bin/owmmdir2/openwebmail-viewatt.pl/comparison.png?action=viewattfile&sessionid=n16031320*-session-0.78883308455455&attfile=n16031320%2A-session-0.78883308455455-att1457161290&" />
</div>
<div><font size="2"><font size="2"> Could you please
tell me which part I should modify ? Here is my input file below, the
profile in
the attachment is the same input
file, </font></font>
<div><font size="2"><font size="2">if you want to
make a test
you can just download and execute
it (you have to modify something like pseudo_dir...etc).
<br />Thank you in
advance.
<br />
<br />Yao-Hong Huang
<br />
<br /><font size="5">=== here is the vc-relax input file
===</font>
<br />&CONTROL
<br />
calculation = 'vc-relax'
,
<br />
restart_mode = 'from_scratch'
,
<br />
pseudo_dir = '/home/yh/¤U¸ü/pbesol.0.3.1/PSEUDOPOTENTIALS/'
,
<br />
etot_conv_thr = 1D-5
,
<br />
forc_conv_thr = 3.89D-4
,
<br /> /
<br /> &SYSTEM
<br />
ibrav =
8,
<br />
A = 4.46
,
<br />
B = 4.19
,
<br />
C = 20.05
,
<br />
nat =
4,
<br />
ntyp =
2,
<br />
ecutwfc = 30
,
<br />
ecutrho = 180
,
<br />
occupations = 'smearing'
,
<br />
degauss = 0.005
,
<br />
smearing = 'marzari-vanderbilt'
,
<br /> /
<br /> &ELECTRONS
<br />
conv_thr = 1D-7
,
<br /> /
<br /> &IONS
<br />
ion_dynamics = 'bfgs'
,
<br /> /
<br /> &CELL
<br />
cell_dynamics = 'bfgs'
,
<br />
cell_factor = 2.4
,
<br /> /
<br />ATOMIC_SPECIES
<br /> Se 78.96000 Se.pbesol-n-kjpaw_psl.0.2.UPF
<br /> Sn 118.69000 Sn.pbesol-dn-kjpaw_psl.0.2.UPF
<br />ATOMIC_POSITIONS crystal
<br /> Se
0.103000000 0.250000000
0.152309000
<br /> Se
0.603000000 0.750000000
0.000000000
<br /> Sn
0.521000000 0.750000000
0.136733200
<br /> Sn
0.021000000 0.250000000
0.015577000
<br />K_POINTS automatic
<br /> 15 15 1 0 0 0
<br /></font>
<br /><font size="2"><font size="2"><font size="5">=== here is the scf input
file
===</font>
<br /></font></font> <font size="2">&CONTROL
<br />
calculation = 'scf'
,
<br />
restart_mode = 'from_scratch'
,
<br />
wf_collect = .true.
,
<br />
outdir = './'
,
<br />
pseudo_dir = '/home/yh/¤U¸ü/upf_files/'
,
<br />
prefix = 'snse'
,
<br /> /
<br /> &SYSTEM
<br />
ibrav =
8,
<br />
A = 4.2355
,
<br />
B = 4.2444
,
<br />
C = 20.05
,
<br />
nat =
4,
<br />
ntyp =
2,
<br />
ecutwfc = 30
,
<br />
ecutrho = 240
,
<br />
occupations = 'smearing'
,
<br />
degauss = 0.005
,
<br />
smearing = 'marzari-vanderbilt'
,
<br /> /
<br /> &ELECTRONS
<br />
conv_thr = 1D-7
,
<br />
diagonalization = 'cg'
,
<br /> /
<br />ATOMIC_SPECIES
<br /> Se 78.96000 Se.pbesol-n-kjpaw_psl.0.2.UPF
<br /> Sn 118.69000 Sn.pbesol-dn-kjpaw_psl.0.2.UPF
<br />ATOMIC_POSITIONS crystal
<br />Se 0.061186276
0.250000000
0.143438857
<br />Se 0.561459065
0.750000000
0.008874609
<br />Sn 0.562479227
0.750000000
0.143188541
<br />Sn 0.062875432
0.250000000
0.009117193
<br />K_POINTS automatic
<br /> 15 15 1 0 0 0
</font>
<br /><font size="2"><font size="2"><font size="2"><font size="5">=== here is
the nscf input file
===</font>
<br />&CONTROL
<br />
calculation = 'nscf'
,
<br />
restart_mode = 'from_scratch'
,
<br />
wf_collect = .true.
,
<br />
outdir = './'
,
<br />
pseudo_dir = '/home/yh/¤U¸ü/upf_files/'
,
<br />
prefix = 'snse'
,
<br /> /
<br /> &SYSTEM
<br />
ibrav =
8,
<br />
A = 4.2355
,
<br />
B = 4.2444
,
<br />
C = 20.05
,
<br />
nat =
4,
<br />
ntyp =
2,
<br />
ecutwfc = 30
,
<br />
ecutrho = 240
,
<br />
nbnd =
30,
<br />
occupations = 'smearing'
,
<br />
degauss = 0.005
,
<br />
smearing = 'marzari-vanderbilt'
,
<br /> /
<br /> &ELECTRONS
<br />
conv_thr = 1D-7
,
<br />
diagonalization = 'cg'
,
<br />
diago_full_acc = .true.
,
<br /> /
<br />ATOMIC_SPECIES
<br /> Se 78.96000 Se.pbesol-n-kjpaw_psl.0.2.UPF
<br /> Sn 118.69000 Sn.pbesol-dn-kjpaw_psl.0.2.UPF
<br />ATOMIC_POSITIONS crystal
<br />Se 0.061186276
0.250000000
0.143438857
<br />Se 0.561459065
0.750000000
0.008874609
<br />Sn 0.562479227
0.750000000
0.143188541
<br />Sn 0.062875432
0.250000000
0.009117193
<br />K_POINTS crystal
<br />225
<br />0.000000000 0.000000000
0.000000000 0.004444444
<br />...
<br />0.933333330 0.933333330
0.000000000 0.004444444
<br /></font></font></font><font size="5">=== here is the pw2wan input file
===
<br /><font size="2">&inputpp
<br /> outdir =
'./'
<br /> prefix =
'snse'
<br /> seedname =
'snse'
<br /> spin_component =
'none'
<br /> write_mmn =
.true.
<br /> write_amn =
.true.
<br /> write_unk =
.false.</font>
<br /></font><font size="2"><font size="5">=== here is the win input file
===
<br /><font size="2">!!! -- Begin of BoltzWann input --
!!!
<br />boltzwann
=
true
<br />boltz_calc_also_dos
=
true
<br />boltz_dos_energy_step =
0.01
<br />smr_type
=
m-v
<br />boltz_dos_adpt_smr
=
false
<br />boltz_dos_smr_fixed_en_width =
0.03
<br />kmesh
=
40
<br />boltz_mu_min
=
-4.
<br />boltz_mu_max
=
4.
<br />boltz_mu_step
=
0.01
<br />boltz_temp_min
=
300.
<br />boltz_temp_max
=
300.
<br />boltz_temp_step
=
50
<br />boltz_relax_time
=
29.
<br />!! Next variable is commented because 2 is its default
value
<br />!num_elec_per_state
=
2
<br />boltz_2d_dir
=
z
<br />!!! --- End of BoltzWann input ---
!!!
<br />
<br />#restart =
plot
<br />#bands_plot =
true
<br />#bands_plot_format =
xmgr
<br />
<br />num_bands =
30
<br />num_wann =
16
<br />dis_win_max =
20.d0
<br />#dis_froz_max =
10d0
<br />#dis_num_iter =
120
<br />#dis_mix_ratio =
1.d0
<br />
<br />#num_iter =
500
<br />num_print_cycles =
50
<br />search_shells =
30
<br />
<br />begin
unit_cell_cart
<br />ang
<br /> 4.2355 0.0000
0.0000
<br /> 0.0000 4.2444
0.0000
<br /> 0.000 0.0000
20.050
<br />end
unit_cell_cart
<br />
<br />begin
atoms_frac
<br />Se 0.061186276
0.250000000
0.143438857
<br />Se 0.561459065
0.750000000
0.008874609
<br />Sn 0.562479227
0.750000000
0.143188541
<br />Sn 0.062875432
0.250000000
0.009117193
<br />End
atoms_frac
<br />
<br />begin projections
<br />Sn:l=0;l=1
<br />Se:l=0;l=1
<br />end projections
<br />
<br />begin
kpoint_path
<br />L 0.00000 0.00000 0.0000 G 0.50000 0.00000
0.0000
<br />G 0.50000 0.00000 0.0000 X 0.50000 0.50000
0.0000
<br />X 0.50000 0.50000 0.0000 K 0.00000 0.50000 0.0000
<br />K 0.00000 0.50000 0.0000 L 0.00000 0.00000
0.0000
<br />end
kpoint_path
<br />
<br />
<br />mp_grid = 15 15
1
<br />
<br />begin
kpoints
<br /> 0.00000000 0.00000000 0.00000000
<br />...
<br />0.93333333 0.93333333 0.00000000
<br />end
kpoints
<br /></font></font>
<br />
<br />--
<br />
Yao-Hong
Huang
<br />
<br />Tainan, Taiwan
<br />National Cheng Kung
University
<br />Department of Mechanical
Engineering
<br />
<br />
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