[QE-users] problem of plottiing band structure based on hybrid HSE functional
Lorenzo Paulatto
lorenzo.paulatto at cnrs.fr
Wed Jul 13 09:29:10 CEST 2022
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/
23-24/423 B115, 4 place Jussieu 75252 Paris CX 05
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