Dear Alex and kind users,
When I use crystal cell and crystal cell to calculate the mobility of diamond system, their results are very different. I get ‘wavefunction.h5’ and 'deformation.H5 ’ with crystal cell and unit cell respectively. When the doping concentration is 1e16, the result of crystal cell is 1552 cm ^ 2 / Vs and that of crystal cell is 454 cm ^ 2 /Vs,the result of the experiment is about 2000 cm ^ 2 /Vs. Is it normal to have such a big difference?
Hi @chenjiashu, can I double check:
 What kpoint mesh did you use for the wavefunction.h5 and deformation.h5 for the primitive and unit cells.
 What kpoint mesh did you use for the vasprun.xml for the primitive and unit cells.
 Did you converge the transport results with respect to interpolation_factor in both cases? E.g., keep increasing interpolation_factor until the mobility stops changing by much?
Best,
Alex
Dear Alex and kind users,
 I used 12X12X12( primitive cells) and 7X7X7(unit cells) kpoint mesh for the wavefunction.h5, deformation.h5. For primitive cells (a=b=c=2.527Å，α=β=γ=60°), unit cells (a=b=c=3.567Å，α=β=γ=90°)
 I used 12X12X12( primitive cells) and 7X7X7(unit cells) kpoint mesh for the vasprun.xml.
primitive cell:
interpolation_factor =60, mobility = 350.1 (doping: 1.00e+16)
interpolation_factor =80, mobility = 353.7 (doping: 1.00e+16)
interpolation_factor =100, mobility = 357.4 (doping: 1.00e+16)
conventional unitcell:
interpolation_factor =60, mobility = 1544.4 (doping: 1.00e+16)
interpolation_factor =80, mobility = 1552.3 (doping: 1.00e+16)
interpolation_factor =100, mobility = 1609.4 (doping: 1.00e+16)
Thanks for the information. This is very unusual.
Please can you send the amset.log file for each structure and also the output of amset deform read
for each structure.
Dear Alex and kind users,
The output of amset deform read
for each structure are:
 deformation(primitive cell).h5 (327.2 KB)

deformation(unit cell).h5 (96.2 KB)
respectively.
amset.log file for primitive cell is
/$$$$$$ /$$ /$$ /$$$$$$ /$$$$$$$$ /$$$$$$$$
/$$__ $$ $$$ /$$$ /$$__ $$ $$_____/__ $$__/
 $$ \ $$ $$$$ /$$$$ $$ \__/ $$  $$
 $$$$$$$$ $$ $$/$$ $$ $$$$$$  $$$$$  $$
 $$__ $$ $$ $$$ $$ \____ $$ $$__/  $$
 $$  $$ $$\ $  $$ /$$ \ $$ $$  $$
 $$  $$ $$ \/  $$ $$$$$$/ $$$$$$$$  $$
__/ __/__/ __/ \______/ ________/ __/
v0.4.15
Ganose, A. M., Park, J., Faghaninia, A., WoodsRobinson,
R., Persson, K. A., Jain, A. Efficient calculation of
carrier scattering rates from first principles.
Nat. Commun. 12, 2222 (2021)
amset starting on 11 Apr 2022 at 17:57
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ SETTINGS ~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Run parameters:
 scattering_type: ['IMP', 'ADP']
 doping: [1.e+14 1.e+15 1.e+16 1.e+17 1.e+18]
 temperatures: [300]
 bandgap: 5.48
 soc: False
 zero_weighted_kpoints: prefer
 interpolation_factor: 80
 wavefunction_coefficients: wavefunction.h5
 use_projections: False
 free_carrier_screening: False
 high_frequency_dielectric:
[[ 5.82 0.00 0.00]
[ 0.00 5.82 0.00]
[ 0.00 0.00 5.82]]
 static_dielectric:
[[ 5.82 0.00 0.00]
[ 0.00 5.82 0.00]
[ 0.00 0.00 5.82]]
 elastic_constant:
[[1060.8 130.7 130.7 0.0 0.0 0.0]
[ 130.7 1060.8 130.7 0.0 0.0 0.0]
[ 130.7 130.7 1060.8 0.0 0.0 0.0]
[ 0.0 0.0 0.0 567.0 0.0 0.0]
[ 0.0 0.0 0.0 0.0 567.0 0.0]
[ 0.0 0.0 0.0 0.0 0.0 567.0]]
 deformation_potential: deformation.h5
 defect_charge: 1
 compensation_factor: 2
 pop_frequency: 38.95
 energy_cutoff: 1.5
 fd_tol: 0.05
 dos_estep: 0.01
 symprec: 0.01
 nworkers: 24
 cache_wavefunction: True
 calculate_mobility: True
 separate_mobility: True
 mobility_rates_only: False
 file_format: json
 write_input: False
 write_mesh: True
 print_log: True
 write_log: True
~~~~~~~~~~~~~~~~~~~~~~~~~~~~ STRUCTURE ~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Structure information:
 formula: C
 # sites: 2
 space group: Fd3m
Lattice:
 a, b, c [angstrom]: 2.52, 2.52, 2.52
 a, b, y [deg]: 60, 60, 60
~~~~~~~~~~~~~~~~~~~~~~~~~~ BAND STRUCTURE ~~~~~~~~~~~~~~~~~~~~~~~~~
Input band structure information:
 # bands: 12
 # kpoints: 868
 Fermi level: 9.756 eV
 spin polarized: False
 metallic: False
Band gap:
 indirect band gap: 4.152 eV
 direct band gap: 5.590 eV
 direct kpoint: [0.00, 0.00, 0.00]
Valence band maximum:
 energy: 9.727 eV
 kpoint: [0.00, 0.00, 0.00]
 band indices: 2, 3, 4
Conduction band minimum:
 energy: 13.880 eV
 kpoint: [0.33, 0.33, 0.00]
 band indices: 5
~~~~~~~~~~~~~~~~~~~~~~~~~~ INTERPOLATION ~~~~~~~~~~~~~~~~~~~~~~~~~~
Getting band interpolation coefficients
 time: 285.6886 s
Interpolation parameters:
 kpoint mesh: 203x203x203
 energy cutoff: 1.5 eV
Interpolating spinup bands 27
 time: 25.1521 s
bandgap set to 5.480 eV, applying scissor of 1.338 eV
Generating tetrahedron mesh vertices
 time: 77.2374 s
Initializing tetrahedron band structure
 time: 43.6057 s
Initializing momentum relaxation time factor calculator
Initializing wavefunction overlap calculator
Desymmetrizing kpoint mesh
 Found initial mesh: 12.000 x 12.000 x 12.000
 Integer mesh: 12 x 12 x 12
 Using 48 symmetry operations
Desymmetrizing wavefunction coefficients
 time: 0.1598 s
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ DOS ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
DOS parameters:
 emin: 4.31 eV
 emax: 27.20 eV
 dos weight: 2
 n points: 3151
Generating tetrahedral DOS:
 time: 205.6955 s
Intrinsic DOS Fermi level: 11.7983 eV
DOS contains 6.000 electrons
Calculated Fermi levels:
conc [cm3] temp [K] E_fermi [eV]
  
1.00e+14 300.0 14.1957
1.00e+15 300.0 14.2553
1.00e+16 300.0 14.3148
1.00e+17 300.0 14.3743
1.00e+18 300.0 14.4340
Calculated FermiDirac cutoffs:
 min: 14.537 eV
 max: 14.747 eV
~~~~~~~~~~~~~~~~~~~~~~~~~~~~ SCATTERING ~~~~~~~~~~~~~~~~~~~~~~~~~~~
Scattering mechanisms to be calculated: IMP, ADP
Inverse screening length (b) and impurity concentration (N_i):
conc [cm3] temp [K] b2 [a^2] N_i [cm3]
   
1.00e+14 300.0 3.37e08 2.00e+14
1.00e+15 300.0 3.37e07 2.00e+15
1.00e+16 300.0 3.37e06 2.00e+16
1.00e+17 300.0 3.37e05 2.00e+17
1.00e+18 300.0 3.35e04 2.00e+18
Initializing deformation potential interpolator
Forking 24 processes to calculate scattering
 time: 36.3252 s
Scattering information:
 # ir kpoints: 182104
Calculating rates for spinup band 1
 # kpoints within FermiDirac cutoffs: 0
 time: 1.7218 s
Calculating rates for spinup band 2
 # kpoints within FermiDirac cutoffs: 0
 time: 1.3365 s
Calculating rates for spinup band 3
 # kpoints within FermiDirac cutoffs: 0
 time: 1.8674 s
Calculating rates for spinup band 4
 # kpoints within FermiDirac cutoffs: 71226
 time: 266.6401 s
Calculating rates for spinup band 5
 # kpoints within FermiDirac cutoffs: 0
 time: 1.2177 s
Calculating rates for spinup band 6
 # kpoints within FermiDirac cutoffs: 0
 time: 1.1981 s
Interpolating missing scattering rates
 time: 1.0529 s
Filling scattering rates [s⁻¹] outside FD cutoffs with:
conc [cm3] temp [K] IMP ADP
   
1.00e+14 300.0 6.47e+10 1.32e+13
1.00e+15 300.0 2.16e+11 1.32e+13
1.00e+16 300.0 8.02e+11 1.32e+13
1.00e+17 300.0 3.66e+12 1.32e+13
1.00e+18 300.0 1.70e+13 1.32e+13
~~~~~~~~~~~~~~~~~~~~~~~~~~~~ TRANSPORT ~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Calculating conductivity, Seebeck, and electronic thermal
conductivity
 time: 215.3347 s
Calculating overall mobility
 time: 197.7521 s
Calculating individual scattering rate mobilities
 time: 392.1610 s
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ RESULTS ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Average conductivity (σ), Seebeck (S) and mobility (μ) results:
conc [cm3] temp [K] σ [S/m] S [µV/K] μ [cm2/Vs]
    
1.00e+14 300.0 7.72e01 1.32e+03 481.8
1.00e+15 300.0 6.98e+00 1.14e+03 435.5
1.00e+16 300.0 5.67e+01 9.55e+02 353.7
1.00e+17 300.0 3.60e+02 7.86e+02 224.8
1.00e+18 300.0 1.60e+03 6.15e+02 100.1
Mobility breakdown by scattering mechanism, in cm2/Vs:
conc [cm3] temp [K] IMP ADP
   
1.00e+14 300.0 4.74e+04 5.22e+02
1.00e+15 300.0 1.41e+04 5.22e+02
1.00e+16 300.0 3.70e+03 5.22e+02
1.00e+17 300.0 7.79e+02 5.22e+02
1.00e+18 300.0 1.59e+02 5.21e+02
Results written to:
/home/smc/mobility/C/transport_203x203x203.json
and
/home/smc/mobility/C/mesh_203x203x203.h5
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ END ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Timing and memory usage:
 interpolation time: 457.0914 s
 dos time: 249.0441 s
 scattering time: 335.8715 s
 transport time: 805.2606 s
 writing time: 17.5555 s
 total time: 1877.8705 s
 max memory: 76888.4 MB
amset exiting on 11 Apr 2022 at 18:28
amset.log file for unit cell is
/$$$$$$ /$$ /$$ /$$$$$$ /$$$$$$$$ /$$$$$$$$
/$$__ $$ $$$ /$$$ /$$__ $$ $$_____/__ $$__/
 $$ \ $$ $$$$ /$$$$ $$ \__/ $$  $$
 $$$$$$$$ $$ $$/$$ $$ $$$$$$  $$$$$  $$
 $$__ $$ $$ $$$ $$ \____ $$ $$__/  $$
 $$  $$ $$\ $  $$ /$$ \ $$ $$  $$
 $$  $$ $$ \/  $$ $$$$$$/ $$$$$$$$  $$
__/ __/__/ __/ \______/ ________/ __/
v0.4.15
Ganose, A. M., Park, J., Faghaninia, A., WoodsRobinson,
R., Persson, K. A., Jain, A. Efficient calculation of
carrier scattering rates from first principles.
Nat. Commun. 12, 2222 (2021)
amset starting on 09 Apr 2022 at 18:19
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ SETTINGS ~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Run parameters:
 scattering_type: auto
 doping: [1.e+14 1.e+15 1.e+16 1.e+17 1.e+18]
 temperatures: [300]
 bandgap: 5.5
 soc: False
 zero_weighted_kpoints: prefer
 interpolation_factor: 80
 wavefunction_coefficients: wavefunction.h5
 use_projections: False
 free_carrier_screening: False
 high_frequency_dielectric:
[[ 5.82 0.00 0.00]
[ 0.00 5.82 0.00]
[ 0.00 0.00 5.82]]
 static_dielectric:
[[ 5.82 0.00 0.00]
[ 0.00 5.82 0.00]
[ 0.00 0.00 5.82]]
 elastic_constant:
[[1060.8 130.7 130.7 0.0 0.0 0.0]
[ 130.7 1060.8 130.7 0.0 0.0 0.0]
[ 130.7 130.7 1060.8 0.0 0.0 0.0]
[ 0.0 0.0 0.0 567.0 0.0 0.0]
[ 0.0 0.0 0.0 0.0 567.0 0.0]
[ 0.0 0.0 0.0 0.0 0.0 567.0]]
 deformation_potential: deformation.h5
 defect_charge: 1
 compensation_factor: 2
 energy_cutoff: 1.5
 fd_tol: 0.05
 dos_estep: 0.01
 symprec: 0.01
 nworkers: 1
 cache_wavefunction: True
 calculate_mobility: True
 separate_mobility: True
 mobility_rates_only: False
 file_format: json
 write_input: False
 write_mesh: True
 print_log: True
 write_log: True
~~~~~~~~~~~~~~~~~~~~~~~~~~~~ STRUCTURE ~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Structure information:
 formula: C
 # sites: 8
 space group: Fd3m
Lattice:
 a, b, c [angstrom]: 3.57, 3.57, 3.57
 a, b, y [deg]: 90, 90, 90
~~~~~~~~~~~~~~~~~~~~~~~~~~ BAND STRUCTURE ~~~~~~~~~~~~~~~~~~~~~~~~~
Input band structure information:
 # bands: 24
 # kpoints: 172
 Fermi level: 9.770 eV
 spin polarized: False
 metallic: False
Band gap:
 indirect band gap: 4.129 eV
 direct band gap: 4.717 eV
 direct kpoint: [0.14, 0.00, 0.00]
Valence band maximum:
 energy: 9.727 eV
 kpoint: [0.00, 0.00, 0.00]
 band indices: 14, 15, 16
Conduction band minimum:
 energy: 13.856 eV
 kpoint: [0.29, 0.00, 0.00]
 band indices: 17
~~~~~~~~~~~~~~~~~~~~~~~~~~ INTERPOLATION ~~~~~~~~~~~~~~~~~~~~~~~~~~
Getting band interpolation coefficients
 time: 13.8244 s
Interpolation parameters:
 kpoint mesh: 109x109x109
 energy cutoff: 1.5 eV
Interpolating spinup bands 1424
 time: 7.9275 s
bandgap set to 5.500 eV, applying scissor of 1.373 eV
Generating tetrahedron mesh vertices
 time: 11.8100 s
Initializing tetrahedron band structure
 time: 27.0868 s
Initializing momentum relaxation time factor calculator
Initializing wavefunction overlap calculator
Desymmetrizing kpoint mesh
 Found initial mesh: 7.000 x 7.000 x 7.000
 Integer mesh: 7 x 7 x 7
 Using 48 symmetry operations
Desymmetrizing wavefunction coefficients
 time: 0.1382 s
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ DOS ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
DOS parameters:
 emin: 3.79 eV
 emax: 22.39 eV
 dos weight: 2
 n points: 1860
Generating tetrahedral DOS:
 time: 160.4284 s
Intrinsic DOS Fermi level: 11.7906 eV
DOS contains 6.000 electrons
Calculated Fermi levels:
conc [cm3] temp [K] E_fermi [eV]
  
1.00e+14 300.0 14.2146
1.00e+15 300.0 14.2741
1.00e+16 300.0 14.3337
1.00e+17 300.0 14.3932
1.00e+18 300.0 14.4530
Calculated FermiDirac cutoffs:
 min: 14.544 eV
 max: 14.764 eV
~~~~~~~~~~~~~~~~~~~~~~~~~~~~ SCATTERING ~~~~~~~~~~~~~~~~~~~~~~~~~~~
Examining material properties to determine possible scattering
mechanisms
Scattering mechanisms to be calculated: ADP, IMP
Initializing deformation potential interpolator
Inverse screening length (b) and impurity concentration (N_i):
conc [cm3] temp [K] b2 [a^2] N_i [cm3]
   
1.00e+14 300.0 3.37e08 2.00e+14
1.00e+15 300.0 3.37e07 2.00e+15
1.00e+16 300.0 3.37e06 2.00e+16
1.00e+17 300.0 3.36e05 2.00e+17
1.00e+18 300.0 3.33e04 2.00e+18
Forking 24 processes to calculate scattering
 time: 11.9195 s
Scattering information:
 # ir kpoints: 29260
Calculating rates for spinup band 1
 # kpoints within FermiDirac cutoffs: 0
 time: 1.0252 s
Calculating rates for spinup band 2
 # kpoints within FermiDirac cutoffs: 0
 time: 0.6214 s
Calculating rates for spinup band 3
 # kpoints within FermiDirac cutoffs: 0
 time: 0.3188 s
Calculating rates for spinup band 4
 # kpoints within FermiDirac cutoffs: 37290
 time: 338.1230 s
Calculating rates for spinup band 5
 # kpoints within FermiDirac cutoffs: 0
 time: 0.2774 s
Calculating rates for spinup band 6
 # kpoints within FermiDirac cutoffs: 0
 time: 0.2694 s
Calculating rates for spinup band 7
 # kpoints within FermiDirac cutoffs: 0
 time: 0.2714 s
Calculating rates for spinup band 8
 # kpoints within FermiDirac cutoffs: 0
 time: 0.2594 s
Calculating rates for spinup band 9
 # kpoints within FermiDirac cutoffs: 0
 time: 0.2631 s
Calculating rates for spinup band 10
 # kpoints within FermiDirac cutoffs: 0
 time: 0.2639 s
Calculating rates for spinup band 11
 # kpoints within FermiDirac cutoffs: 0
 time: 0.2584 s
Interpolating missing scattering rates
 time: 0.4565 s
Filling scattering rates [s⁻¹] outside FD cutoffs with:
conc [cm3] temp [K] ADP IMP
   
1.00e+14 300.0 2.40e+12 9.37e+10
1.00e+15 300.0 2.40e+12 3.09e+11
1.00e+16 300.0 2.40e+12 1.10e+12
1.00e+17 300.0 2.40e+12 4.62e+12
1.00e+18 300.0 2.40e+12 1.94e+13
~~~~~~~~~~~~~~~~~~~~~~~~~~~~ TRANSPORT ~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Calculating conductivity, Seebeck, and electronic thermal
conductivity
 time: 71.0429 s
Calculating overall mobility
 time: 70.4653 s
Calculating individual scattering rate mobilities
 time: 139.0019 s
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ RESULTS ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Average conductivity (σ), Seebeck (S) and mobility (μ) results:
conc [cm3] temp [K] σ [S/m] S [µV/K] μ [cm2/Vs]
    
1.00e+14 300.0 6.31e+00 1.29e+03 3940.0
1.00e+15 300.0 4.41e+01 1.11e+03 2755.3
1.00e+16 300.0 2.49e+02 9.42e+02 1552.3
1.00e+17 300.0 9.84e+02 7.75e+02 613.9
1.00e+18 300.0 2.92e+03 5.85e+02 182.1
Mobility breakdown by scattering mechanism, in cm2/Vs:
conc [cm3] temp [K] ADP IMP
   
1.00e+14 300.0 6.23e+03 4.60e+04
1.00e+15 300.0 6.23e+03 1.38e+04
1.00e+16 300.0 6.23e+03 3.80e+03
1.00e+17 300.0 6.23e+03 8.75e+02
1.00e+18 300.0 6.19e+03 2.00e+02
Results written to:
/media/chen/0004124B00014E84/s1005/C_mp66_conventional_standard/
transport_109x109x109.json
and
/media/chen/0004124B00014E84/s1005/C_mp66_conventional_standard/
mesh_109x109x109.h5
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ END ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Timing and memory usage:
 interpolation time: 69.5208 s
 dos time: 173.6755 s
 scattering time: 363.1195 s
 transport time: 280.5144 s
 writing time: 1.0935 s
 total time: 908.1114 s
 max memory: 16917.1 MB
amset exiting on 09 Apr 2022 at 18:34
There seems to be an issue with the valence band maximum deformation potentials in the primitive cell structure.
For the conventional (unit) cell, the deformation potentials of the three degenerate valence bands at the gamma point are:
VBM 1:
[[7.54, 0.46, 0.46]
[0.46, 7.54, 0.46]
[0.46, 0.46, 7.54]]
VBM 2:
[[7.76, 0.3 , 0.3 ]
[0.3 , 7.76, 0.3 ]
[0.3 , 0.3 , 7.76]]
VBM 3:
[[7.55, 0.42, 0.42]
[0.42, 7.55, 0.42]
[0.42, 0.42, 7.55]]
This makes sense as the deformation potentials are all nearly degenerate and the tensors are more or less diagonal.
For the primitive cell, the picture is quite different:
VBM 1:
[[ 4.05, 8.84, 12.38]
[ 8.84, 3.77, 10.71]
[12.38, 10.71, 2.6 ]]
VBM 2:
[[0.4 , 0.1 , 0.14],
[0.1 , 5.18, 6.94],
[0.14, 6.94, 2.85]]
VBM 3:
[[ 3.88, 8.62, 12.26]
[ 8.62, 3.86, 10.8 ]
[12.26, 10.8 , 2.75]]
Clearly, something is wrong with these deformation potentials!
I’m not entirely sure how this could happen.
One potential issue is that you’re not using the standardised primitive cell representation. Specifically, the lattice parameters you’re using are:
a = 2.52225 , 0. , 0.
b = 1.261125, 2.184332, 0.
c = 1.261125, 0.728111, 2.059408
But the standardised representation (which will align the structure so that the cartesian directions align with the unit cell) is:
a = 0. , 1.7835, 1.7835
b = 1.7835, 0. , 1.7835
c = 1.7835, 1.7835, 0.
You can easily convert your structure to the standardised format using pymatgen. For example:
from pymatgen.symmetry.analyzer import SpacegroupAnalyzer
from pymatgen.core import Structure
structure = Structure.from_file("POSCAR")
sga = SpacegroupAnalyzer(structure, symprec=0.01)
primitive = sga.get_primitive_standard_structure()
primitive.to(fmt="poscar", filename="POSCAR_prim")
I’ve attached the standardised primitive structure. Please could you try recalculating the deformation potentials and send over the new deformation.h5
file.
Best,
Alex
POSCAR_prim (158 Bytes)
Dear Alex
I use the standardised primitive structure which you give for calculation. I get ‘wavefunction.h5’ , 'deformation.H5 ’ and ‘vasprun.xml’ with unit cell and standardised primitive structure respectively. When the doping concentration is 1e16, the result of uint cell is 1552 cm ^ 2 / Vs and that of standardised primitive structure is 994.7 cm ^ 2 / Vs. There is still a big difference between the calculation of unit cell andstandardised primitive structure.
amset.log file for standardised primitive structure with different ‘interpolation_factor’ are:
amset.log60new (8.2 KB)
amset.log80new (8.1 KB)
amset.log100new (8.1 KB)
Please can you send me the deformation.h5 of the standardised primitive structure?
Ok, using the correct primitive has fixed the deformation potentials. The deformations of the degenerate VBMs at gamma are now:
VBM 1:
[[7.52, 0.44, 0.44]
[0.44, 7.52, 0.44]
[0.44, 0.44, 7.52]]
VBM 2:
[[7.76, 0.28, 0.28]
[0.28, 7.76, 0.28]
[0.28, 0.28, 7.76]]
VBM 3:
[[7.57, 0.44, 0.44]
[0.44, 7.57, 0.44]
[0.44, 0.44, 7.57]]
So these now match the deformation potentials from the unit cell.
Just to confirm, did you also regenerate the wavefunction.h5 and vasprun.xml file using the standardised structure too?
Best,
Alex
Dear Alex
I also have got ‘wavefunction.h5’ and ‘vasprun.xml’ with standardised primitive structure.
wavefunction.h5 is
wavefunction.h5 (416.6 KB)
vasprun.xml is
vasprun.xml (3.2 MB)
Thank you very much.
I’m a little unsure of what could be causing the remaining discrepancy. Are you use you used the correct wavefunction.h5, deformation.h5, and vasprun.xml in each case?
Please could you send me the vasprun.xml file for the conventional cell too?
I just tried plotting the interpolated band structure of the primitive cell using the vasprun.xml you sent (using amset plot band interpolationfactor 80 vasprun.xml
) and it seems the interpolation of the conduction band is very poor.
You should also try increasing the kpoint mesh of the vasprun.xml, wavefunction.h5, and deformation.h5 calculations. Perhaps something like 24x24x24 will give better results.
Dear Alex
‘wavefunction.h5’ , 'deformation.H5 ’ and ‘vasprun.xml’ of conventional unit cell are
wavefunction.h5 (862.8 KB)
deformation(unit cell).h5 (96.2 KB)
vasprun.xml (3.6 MB)
And I also also try increasing the kpoint mesh(24x24x24) of the vasprun.xml, wavefunction.h5, and deformation.h5 calculations. But we have not enough memory to run “python main.py” (our computer memory is 128G , we also try to set up “nworks=2” but it still doesn’t work.)
And I also also try increasing the kpoint mesh(24x24x24) of the vasprun.xml, wavefunction.h5, and deformation.h5 calculations. But we have not enough memory to run “python main.py” (our computer memory is 128G , we also try to set up “nworks=2” but it still doesn’t work.)
You can try reducing the interpolation_factor down to 5 and keep increasing it by 5 until the results are roughly converged. The interpolation factor you need with a dense initial mesh will be much smaller than what you need with a coarser initial mesh.
Dear Alex
 I try reducing the interpolation_factor down to 5 and keep increasing it by 5 until interpolation_factor=60. The variation of mobility with interpolation_facto is shown as follows ( I use the standardised primitive structure which you give for calculation, and kpoint mesh is 12x12x12)
2.I also also try increasing the kpoint mesh(24x24x24) of the vasprun.xml, wavefunction.h5, and deformation.h5 calculations. When interpolation_facto=5( When kpoint mesh is 24x24x24 and interpolation_facto>5,we have not enough memory to run “python main.py”. So we set interpolation_facto=5)the mobility of the standardised primitive structure is 833.5 cm ^ 2 / Vs ( kpoint mesh is 24x24x24), 827.6 cm ^ 2 / Vs ( kpoint mesh is 12x12x12). The result of uint cell is 1552 cm ^ 2 / Vs, there is still a big difference between the calculation of unit cell and the standardised primitive structure.