Re: [QE-users] problem of plottiing band structure based on hybrid HSE functional
Hi Lorenzo,
Thanks for your useful suggestions! I reselect the projections of atomic orbitals around the fermi level and increase the iterative numbers to achieve the convergence so that I get a good band structure which is similar with that from pbe calculation. Thank you very much! Best regards, Jingjing
--M.Sc. Jingjing YuUniversität LeipzigFelix-Bloch-Institut für FestkörperphysikHalbleiterphysikLinnéstraße 504103 Leipzig, Germany
On 7/14/2022 14:05，jy95vowa wrote：
Dear Lorenzo,
Thanks for your positive reply. I didn't check the convergence of the MLWF spread. I will check it firstly and find a better starting guess to see if the problems could be solved. Thank you very much! Best regards, Jingjing
--M.Sc. Jingjing YuUniversität LeipzigFelix-Bloch-Institut für FestkörperphysikHalbleiterphysikLinnéstraße 504103 Leipzig, Germany
On 7/13/2022 09:30，Lorenzo Paulatto wrote：
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 0.50 0.7161107456
Ga 0.9633785726 0.50 0.2838892544
Ga 0.2415567616 -0.00 0.6398948438
Ga 0.7584432384 -0.00 0.3601051562
Ge 0.00 0.00 0.00
O 0.1101079368 0.00 0.6956952128
O 0.8898920632 -0.00 0.3043047872
O 0.0585469042 0.50 0.9272169933
O 0.9414530958 0.50 0.0727830067
O 0.8537435172 0.50 0.5370718416
O 0.6611349265 0.50 0.2154100471
O 0.3388650735 0.50 0.7845899529
O 0.1462564828 0.50 0.4629281584
Ga 0.5366214307 0.00 0.7161107535
Ga 0.4633785693 0.00 0.2838892465
Ga 0.7415567530 0.50 0.6398948380
Ga 0.2584432470 0.50 0.3601051620
Ge 0.50 0.50 0.00
O 0.6101079541 0.50 0.6956952567
O 0.3898920459 0.50 0.3043047433
O 0.5585469109 0.00 0.9272170028
O 0.4414530891 0.00 0.0727829972
O 0.3537435256 -0.00 0.5370718546
O 0.1611349374 0.00 0.2154100463
O 0.8388650626 0.00 0.7845899537
O 0.6462564744 -0.00 0.4629281454
K_POINTS crystal
27
0. 0. 0. 3.703704e-02
0. 0. 0. 3.703704e-02
0. 0. 0.6667 3.703704e-02
0. 0. 0. 3.703704e-02
0.
Re: [QE-users] problem of plottiing band structure based on hybrid HSE functional
Dear Lorenzo,
Thanks for your positive reply. I didn't check the convergence of the MLWF spread. I will check it firstly and find a better starting guess to see if the problems could be solved. Thank you very much! Best regards, Jingjing
--M.Sc. Jingjing YuUniversität LeipzigFelix-Bloch-Institut für FestkörperphysikHalbleiterphysikLinnéstraße 504103 Leipzig, Germany
On 7/13/2022 09:30，Lorenzo Paulatto wrote：
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 0.50 0.7161107456
Ga 0.9633785726 0.50 0.2838892544
Ga 0.2415567616 -0.00 0.6398948438
Ga 0.7584432384 -0.00 0.3601051562
Ge 0.00 0.00 0.00
O 0.1101079368 0.00 0.6956952128
O 0.8898920632 -0.00 0.3043047872
O 0.0585469042 0.50 0.9272169933
O 0.9414530958 0.50 0.0727830067
O 0.8537435172 0.50 0.5370718416
O 0.6611349265 0.50 0.2154100471
O 0.3388650735 0.50 0.7845899529
O 0.1462564828 0.50 0.4629281584
Ga 0.5366214307 0.00 0.7161107535
Ga 0.4633785693 0.00 0.2838892465
Ga 0.7415567530 0.50 0.6398948380
Ga 0.2584432470 0.50 0.3601051620
Ge 0.50 0.50 0.00
O 0.6101079541 0.50 0.6956952567
O 0.3898920459 0.50 0.3043047433
O 0.5585469109 0.00 0.9272170028
O 0.4414530891 0.00 0.0727829972
O 0.3537435256 -0.00 0.5370718546
O 0.1611349374 0.00 0.2154100463
O 0.8388650626 0.00 0.7845899537
O 0.6462564744 -0.00 0.4629281454
K_POINTS crystal
27
0. 0. 0. 3.703704e-02
0. 0. 0. 3.703704e-02
0. 0. 0.6667 3.703704e-02
0. 0. 0. 3.703704e-02
0. 0. 0. 3.703704e-02
0. 0. 0.6667 3.703704e-02
0. 0.6667 0. 3.703704e-02
0. 0.6667 0. 3.703704e-02
0. 0.6667 0.6667 3.703704e-02
0. 0. 0. 3.703704e-02
0. 0. 0. 3.703704e-02
0. 0. 0.6667 3.703704e-02
0. 0. 0. 3.703704e-02
0. 0. 0. 3.703704e-02
0. 0. 0.6667 3.703704e-02
0.
Re: [QE-users] problem of plottiing band structure based on hybrid HSE functional
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 0.50 0.7161107456
Ga 0.9633785726 0.50 0.2838892544
Ga 0.2415567616 -0.00 0.6398948438
Ga 0.7584432384 -0.00 0.3601051562
Ge 0.00 0.00 0.00
O 0.1101079368 0.00 0.6956952128
O 0.8898920632 -0.00 0.3043047872
O 0.0585469042 0.50 0.9272169933
O 0.9414530958 0.50 0.0727830067
O 0.8537435172 0.50 0.5370718416
O 0.6611349265 0.50 0.2154100471
O 0.3388650735 0.50 0.7845899529
O 0.1462564828 0.50 0.4629281584
Ga 0.5366214307 0.00 0.7161107535
Ga 0.4633785693 0.00 0.2838892465
Ga 0.7415567530 0.50 0.6398948380
Ga 0.2584432470 0.50 0.3601051620
Ge 0.50 0.50 0.00
O 0.6101079541 0.50 0.6956952567
O 0.3898920459 0.50 0.3043047433
O 0.5585469109 0.00 0.9272170028
O 0.4414530891 0.00 0.0727829972
O 0.3537435256 -0.00 0.5370718546
O 0.1611349374 0.00 0.2154100463
O 0.8388650626 0.00 0.7845899537
O 0.6462564744 -0.00 0.4629281454
K_POINTS crystal
27
0. 0. 0. 3.703704e-02
0. 0. 0. 3.703704e-02
0. 0. 0.6667 3.703704e-02
0. 0. 0. 3.703704e-02
0. 0. 0. 3.703704e-02
0. 0. 0.6667 3.703704e-02
0. 0.6667 0. 3.703704e-02
0. 0.6667 0. 3.703704e-02
0. 0.6667 0.6667 3.703704e-02
0. 0. 0. 3.703704e-02
0. 0. 0. 3.703704e-02
0. 0. 0.6667 3.703704e-02
0. 0. 0. 3.703704e-02
0. 0. 0. 3.703704e-02
0. 0. 0.6667 3.703704e-02
0. 0.6667 0. 3.703704e-02
0. 0.6667 0. 3.703704e-02
0. 0.6667 0.6667 3.703704e-02
0.6667 0. 0. 3.703704e-02
0.6667 0. 0. 3.703704e-02
0.6667 0. 0.6667 3.703704e-02
0.6667 0. 0. 3.703704e-02
0.6667 0. 0. 3.703704e-02
0.6667 0. 0.6667 3.703704e-02
0.6667 0.6667 0. 3.703704e-02
0.6667 0.6667 0. 3.703704e-02
0.6667 0.6667 0.6667 3.703704e-02
CELL_PARAMETERS {angstrom}
12.418376121 0.0 0.012838255
0.0 3.047685209 0.0
-5.492030502 0.0 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
