Dear Jingjing Yu,
from a quick look at the HSE bands, it looks like you have strong
k-depend oscillations, which may indicate that the maximally localized
wannier function are not particularly localized. This may require a
better starting guess, or much more iterations in wannier90. Did you
check the convergence of the MLWF spread?
You can use projwfc to get an idea of the initial guess.
hth
On 12/07/2022 18:42, jy95vowa wrote:
Dear all,
I am a new beginner to do the calculation by using quantum
espresso. But now I meet some problems in plotting the band structure
based on HSE hybrid functional calculation using the band
interpolation method based on MLWF implemented in wannier90 package.
When I used HSE functional to do the scf calculation for the first
step, it works normally and the related scf file is shown below:
&CONTROL
calculation= 'scf'
prefix= 'Ga4GeO8'
outdir= './outdir'
pseudo_dir= '/home/yyb/qe-7.0/pseudo'
verbosity= 'high'
etot_conv_thr = 1.0d-4
forc_conv_thr = 1.0d-4
/
&SYSTEM
ibrav= 0
nat= 26
ntyp= 3
nosym= .false.
occupations = 'fixed'
input_dft='HSE'
ecutwfc = 100
ecutrho = 400
nbnd = 150
nqx1=1, nqx2=1, nqx3=1
exx_fraction = 0.4
/
&ELECTRONS
electron_maxstep = 100
conv_thr = 1.0e-11
mixing_mode = 'plain'
mixing_beta = 0.4d0
/
ATOMIC_SPECIES
Ga 69.723 Ga_ONCV_PBE_FR-1.0.upf
Ge 72.640 Ge_ONCV_PBE_FR-1.0.upf
O 15.999 O_ONCV_PBE_FR-1.0.upf
ATOMIC_POSITIONS {crystal}
Ga 0.0366214274 0.5000000000 0.7161107456
Ga 0.9633785726 0.5000000000 0.2838892544
Ga 0.2415567616 -0.0000000000 0.6398948438
Ga 0.7584432384 -0.0000000000 0.3601051562
Ge 0.0000000000 0.0000000000 0.0000000000
O 0.1101079368 0.0000000000 0.6956952128
O 0.8898920632 -0.0000000000 0.3043047872
O 0.0585469042 0.5000000000 0.9272169933
O 0.9414530958 0.5000000000 0.0727830067
O 0.8537435172 0.5000000000 0.5370718416
O 0.6611349265 0.5000000000 0.2154100471
O 0.3388650735 0.5000000000 0.7845899529
O 0.1462564828 0.5000000000 0.4629281584
Ga 0.5366214307 0.0000000000 0.7161107535
Ga 0.4633785693 0.0000000000 0.2838892465
Ga 0.7415567530 0.5000000000 0.6398948380
Ga 0.2584432470 0.5000000000 0.3601051620
Ge 0.5000000000 0.5000000000 0.0000000000
O 0.6101079541 0.5000000000 0.6956952567
O 0.3898920459 0.5000000000 0.3043047433
O 0.5585469109 0.0000000000 0.9272170028
O 0.4414530891 0.0000000000 0.0727829972
O 0.3537435256 -0.0000000000 0.5370718546
O 0.1611349374 0.0000000000 0.2154100463
O 0.8388650626 0.0000000000 0.7845899537
O 0.6462564744 -0.0000000000 0.4629281454
K_POINTS crystal
27
0.00000000 0.00000000 0.00000000 3.703704e-02
0.00000000 0.00000000 0.33333333 3.703704e-02
0.00000000 0.00000000 0.66666667 3.703704e-02
0.00000000 0.33333333 0.00000000 3.703704e-02
0.00000000 0.33333333 0.33333333 3.703704e-02
0.00000000 0.33333333 0.66666667 3.703704e-02
0.00000000 0.66666667 0.00000000 3.703704e-02
0.00000000 0.66666667 0.33333333 3.703704e-02
0.00000000 0.66666667 0.66666667 3.703704e-02
0.33333333 0.00000000 0.00000000 3.703704e-02
0.33333333 0.00000000 0.33333333 3.703704e-02
0.33333333 0.00000000 0.66666667 3.703704e-02
0.33333333 0.33333333 0.00000000 3.703704e-02
0.33333333 0.33333333 0.33333333 3.703704e-02
0.33333333 0.33333333 0.66666667 3.703704e-02
0.33333333 0.66666667 0.00000000 3.703704e-02
0.33333333 0.66666667 0.33333333 3.703704e-02
0.33333333 0.66666667 0.66666667 3.703704e-02
0.66666667 0.00000000 0.00000000 3.703704e-02
0.66666667 0.00000000 0.33333333 3.703704e-02
0.66666667 0.00000000 0.66666667 3.703704e-02
0.66666667 0.33333333 0.00000000 3.703704e-02
0.66666667 0.33333333 0.33333333 3.703704e-02
0.66666667 0.33333333 0.66666667 3.703704e-02
0.66666667 0.66666667 0.00000000 3.703704e-02
0.66666667 0.66666667 0.33333333 3.703704e-02
0.66666667 0.66666667 0.66666667 3.703704e-02
CELL_PARAMETERS {angstrom}
12.418376121 0.000000000 0.012838255
0.000000000 3.047685209 0.000000000
-5.492030502 0.000000000 7.786621268
Then I executed pw2wannier90.x in qe-7.0 package and wannier90.x
located in the wannier package, the execution has no problem but the
band structure looks very weird attached below.
I know that the shape of band structure calculated from the
hybrid function should be similar with that of pbe functional , but
there is a rigid shift between two of them (the calculated bandgap
based on HSE is about 4.5 eV from scf calculation, the energy gap is
about 2.28 eV based on PBE ). But in my case, the plotting band shape
lying on the bottom of conduction band and bottom of valence band
changes, and the the lowest point of the conduction band is not
located at Gamma point compared with that of pbe calculation attached
below.
I don't know why the band shapes changes and how to solve it?
The input win.file has been attached.
num_bands = 150
num_wann = 10
dis_win_max = 22d0
dis_froz_min = -5d0
dis_froz_max = 15d0
dis_num_iter = 1000
dis_mix_ratio = 0.5d0
num_iter = 400
num_print_cycles = 10
!SYSTEM
begin atoms_frac
Ga 0.0366214274 0.5000000000 0.7161107456
Ga 0.9633785726 0.5000000000 0.2838892544
Ga 0.2415567616 -0.0000000000 0.6398948438
Ga 0.7584432384 -0.0000000000 0.3601051562
Ge 0.0000000000 0.0000000000 0.0000000000
O 0.1101079368 0.0000000000 0.6956952128
O 0.8898920632 -0.0000000000 0.3043047872
O 0.0585469042 0.5000000000 0.9272169933
O 0.9414530958 0.5000000000 0.0727830067
O 0.8537435172 0.5000000000 0.5370718416
O 0.6611349265 0.5000000000 0.2154100471
O 0.3388650735 0.5000000000 0.7845899529
O 0.1462564828 0.5000000000 0.4629281584
Ga 0.5366214307 0.0000000000 0.7161107535
Ga 0.4633785693 0.0000000000 0.2838892465
Ga 0.7415567530 0.5000000000 0.6398948380
Ga 0.2584432470 0.5000000000 0.3601051620
Ge 0.5000000000 0.5000000000 0.0000000000
O 0.6101079541 0.5000000000 0.6956952567
O 0.3898920459 0.5000000000 0.3043047433
O 0.5585469109 0.0000000000 0.9272170028
O 0.4414530891 0.0000000000 0.0727829972
O 0.3537435256 -0.0000000000 0.5370718546
O 0.1611349374 0.0000000000 0.2154100463
O 0.8388650626 0.0000000000 0.7845899537
O 0.6462564744 -0.0000000000 0.4629281454
end atoms_frac
begin projections
Ga:s
Ga:p
Ge:s
Ge:p
O:s
O:p
end projections
begin unit_cell_cart
12.418376121 0.000000000 0.012838255
0.000000000 3.047685209 0.000000000
-5.492030502 0.000000000 7.786621268
end unit_cell_cart
!To plot the WF interpolated bandstructure
!site_symmetry = .true.
!write_hr = .true.
!wannier_plot = .true.
!write_xyz = .true.
!restart = plot
!bands_plot = .true.
!bands_num_points = 100
begin kpoint_path
G -0.00000 0.00000 -0.00000 Y 0.50000 0.50000 0.00000
Y 0.50000 0.50000 0.00000 F 0.51689 0.52386 0.23235
F 0.51689 0.52386 0.23235 L 0.50000 0.50000 0.50000
L 0.50000 0.50000 0.50000 I 0.54551 0.24194 0.32494
I 0.54551 0.24194 0.32494 I1 0.45449 -0.24194 0.67506
I1 0.45449 -0.24194 0.67506 Z -0.00000 -0.00000 0.50000
Z -0.00000 -0.00000 0.50000 F1 0.48311 0.47614 0.76765
F1 0.48311 0.47614 0.76765 Y 0.50000 0.50000 0.00000
Y 0.50000 0.50000 0.00000 X1 0.52861 0.27971 -0.01179
X1 0.52861 0.27971 -0.01179 X 0.47139 -0.27971 0.01179
X 0.47139 -0.27971 0.01179 G -0.00000 0.00000 -0.00000
G -0.00000 0.00000 -0.00000 N 0.50000 -0.00000 -0.00000
N 0.50000 -0.00000 -0.00000 M 0.50000 -0.00000 0.50000
M 0.50000 -0.00000 0.50000 G -0.00000 0.00000 -0.00000
end kpoint_path
!KPOINT
mp_grid: 3 3 3
begin kpoints
0.000000000.000000000.00000000
0.000000000.000000000.33333333
0.000000000.000000000.66666667
0.000000000.333333330.00000000
0.000000000.333333330.33333333
0.000000000.333333330.66666667
0.000000000.666666670.00000000
0.000000000.666666670.33333333
0.000000000.666666670.66666667
0.333333330.000000000.00000000
0.333333330.000000000.33333333
0.333333330.000000000.66666667
0.333333330.333333330.00000000
0.333333330.333333330.33333333
0.333333330.333333330.66666667
0.333333330.666666670.00000000
0.333333330.666666670.33333333
0.333333330.666666670.66666667
0.666666670.000000000.00000000
0.666666670.000000000.33333333
0.666666670.000000000.66666667
0.666666670.333333330.00000000
0.666666670.333333330.33333333
0.666666670.333333330.66666667
0.666666670.666666670.00000000
0.666666670.666666670.33333333
0.666666670.666666670.66666667
end kpoints
I guess the pseudopotential I used in pwscf calculation includes d
orbitals of Ge and Ga, but the projection in win.file concerning s and
p orbitals of Ge and Ga ,which may cause mismatch? I tried add d
orbital of Ge and Ga but it shows error message. So I don't know how
to set the projection and number of wannier functions resonably?
Hoping to get your reply. Thank you very much!
Best regards,
Jingjing
--
M.Sc. Jingjing Yu
Universität Leipzig
Felix-Bloch-Institut für Festkörperphysik
Halbleiterphysik
Linnéstraße 5
04103 Leipzig, Germany
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--
Dr. Lorenzo Paulatto
IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université
phone: +33 (0)1 442 79822 / skype: paulatz
http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/
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_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
