[Wannier] BoltzWann problem
n16031320
n16031320 at mail.ncku.edu.tw
Sat Mar 5 08:10:16 CET 2016
Dear Wannier90 users and developers:
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),
and I want to make the same result as the paper's, e.g. seebeck coefficient and conductivity. First I relax the structure, and I follow the step in the example 16 of wannier90 tutorial,
but the result I get is quite different from it:
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,
if you want to make a test you can just download and execute it (you have to modify something like pseudo_dir...etc).
Thank you in advance.
Yao-Hong Huang
=== here is the vc-relax input file ===
&CONTROL
calculation = 'vc-relax' ,
restart_mode = 'from_scratch' ,
pseudo_dir = '/home/yh/下載/pbesol.0.3.1/PSEUDOPOTENTIALS/' ,
etot_conv_thr = 1D-5 ,
forc_conv_thr = 3.89D-4 ,
/
&SYSTEM
ibrav = 8,
A = 4.46 ,
B = 4.19 ,
C = 20.05 ,
nat = 4,
ntyp = 2,
ecutwfc = 30 ,
ecutrho = 180 ,
occupations = 'smearing' ,
degauss = 0.005 ,
smearing = 'marzari-vanderbilt' ,
/
&ELECTRONS
conv_thr = 1D-7 ,
/
&IONS
ion_dynamics = 'bfgs' ,
/
&CELL
cell_dynamics = 'bfgs' ,
cell_factor = 2.4 ,
/
ATOMIC_SPECIES
Se 78.96000 Se.pbesol-n-kjpaw_psl.0.2.UPF
Sn 118.69000 Sn.pbesol-dn-kjpaw_psl.0.2.UPF
ATOMIC_POSITIONS crystal
Se 0.103000000 0.250000000 0.152309000
Se 0.603000000 0.750000000 0.000000000
Sn 0.521000000 0.750000000 0.136733200
Sn 0.021000000 0.250000000 0.015577000
K_POINTS automatic
15 15 1 0 0 0
=== here is the scf input file ===
&CONTROL
calculation = 'scf' ,
restart_mode = 'from_scratch' ,
wf_collect = .true. ,
outdir = './' ,
pseudo_dir = '/home/yh/下載/upf_files/' ,
prefix = 'snse' ,
/
&SYSTEM
ibrav = 8,
A = 4.2355 ,
B = 4.2444 ,
C = 20.05 ,
nat = 4,
ntyp = 2,
ecutwfc = 30 ,
ecutrho = 240 ,
occupations = 'smearing' ,
degauss = 0.005 ,
smearing = 'marzari-vanderbilt' ,
/
&ELECTRONS
conv_thr = 1D-7 ,
diagonalization = 'cg' ,
/
ATOMIC_SPECIES
Se 78.96000 Se.pbesol-n-kjpaw_psl.0.2.UPF
Sn 118.69000 Sn.pbesol-dn-kjpaw_psl.0.2.UPF
ATOMIC_POSITIONS crystal
Se 0.061186276 0.250000000 0.143438857
Se 0.561459065 0.750000000 0.008874609
Sn 0.562479227 0.750000000 0.143188541
Sn 0.062875432 0.250000000 0.009117193
K_POINTS automatic
15 15 1 0 0 0
=== here is the nscf input file ===
&CONTROL
calculation = 'nscf' ,
restart_mode = 'from_scratch' ,
wf_collect = .true. ,
outdir = './' ,
pseudo_dir = '/home/yh/下載/upf_files/' ,
prefix = 'snse' ,
/
&SYSTEM
ibrav = 8,
A = 4.2355 ,
B = 4.2444 ,
C = 20.05 ,
nat = 4,
ntyp = 2,
ecutwfc = 30 ,
ecutrho = 240 ,
nbnd = 30,
occupations = 'smearing' ,
degauss = 0.005 ,
smearing = 'marzari-vanderbilt' ,
/
&ELECTRONS
conv_thr = 1D-7 ,
diagonalization = 'cg' ,
diago_full_acc = .true. ,
/
ATOMIC_SPECIES
Se 78.96000 Se.pbesol-n-kjpaw_psl.0.2.UPF
Sn 118.69000 Sn.pbesol-dn-kjpaw_psl.0.2.UPF
ATOMIC_POSITIONS crystal
Se 0.061186276 0.250000000 0.143438857
Se 0.561459065 0.750000000 0.008874609
Sn 0.562479227 0.750000000 0.143188541
Sn 0.062875432 0.250000000 0.009117193
K_POINTS crystal
225
0.000000000 0.000000000 0.000000000 0.004444444
...
0.933333330 0.933333330 0.000000000 0.004444444
=== here is the pw2wan input file ===
&inputpp
outdir = './'
prefix = 'snse'
seedname = 'snse'
spin_component = 'none'
write_mmn = .true.
write_amn = .true.
write_unk = .false.
=== here is the win input file ===
!!! -- Begin of BoltzWann input -- !!!
boltzwann = true
boltz_calc_also_dos = true
boltz_dos_energy_step = 0.01
smr_type = m-v
boltz_dos_adpt_smr = false
boltz_dos_smr_fixed_en_width = 0.03
kmesh = 40
boltz_mu_min = -4.
boltz_mu_max = 4.
boltz_mu_step = 0.01
boltz_temp_min = 300.
boltz_temp_max = 300.
boltz_temp_step = 50
boltz_relax_time = 29.
!! Next variable is commented because 2 is its default value
!num_elec_per_state = 2
boltz_2d_dir = z
!!! --- End of BoltzWann input --- !!!
#restart = plot
#bands_plot = true
#bands_plot_format = xmgr
num_bands = 30
num_wann = 16
dis_win_max = 20.d0
#dis_froz_max = 10d0
#dis_num_iter = 120
#dis_mix_ratio = 1.d0
#num_iter = 500
num_print_cycles = 50
search_shells = 30
begin unit_cell_cart
ang
4.2355 0.0000 0.0000
0.0000 4.2444 0.0000
0.000 0.0000 20.050
end unit_cell_cart
begin atoms_frac
Se 0.061186276 0.250000000 0.143438857
Se 0.561459065 0.750000000 0.008874609
Sn 0.562479227 0.750000000 0.143188541
Sn 0.062875432 0.250000000 0.009117193
End atoms_frac
begin projections
Sn:l=0;l=1
Se:l=0;l=1
end projections
begin kpoint_path
L 0.00000 0.00000 0.0000 G 0.50000 0.00000 0.0000
G 0.50000 0.00000 0.0000 X 0.50000 0.50000 0.0000
X 0.50000 0.50000 0.0000 K 0.00000 0.50000 0.0000
K 0.00000 0.50000 0.0000 L 0.00000 0.00000 0.0000
end kpoint_path
mp_grid = 15 15 1
begin kpoints
0.00000000 0.00000000 0.00000000
...
0.93333333 0.93333333 0.00000000
end kpoints
--
Yao-Hong Huang
Tainan, Taiwan
National Cheng Kung University
Department of Mechanical Engineering
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