./Job.out output for 596: Bi2WO6_1_hb
Status:
running
[Fri Sep 27 18:15:36 SAST 2024] [MD] [warn] 'Starting MedeA Core 3.7.0'
MedeA version 3.7.0
#-------------------------------------------------------------------------------
# This calculation has 1 stage
#-------------------------------------------------------------------------------
Stage 1: VASP 5.4
#-------------------------------------------------------------------------------
# Running the calculation
#-------------------------------------------------------------------------------
Stage 1: VASP 5.4
Sucessfully opened MedeA database from /home/medea/MD/Databases/MedeA.db
VASP 5.4 CALCULATION PROTOCOL:
==============================
1. Initial density functional single point calculation
wave functions temporarily saved for the next step
charge density temporarily saved for later property calculations
2. Hybrid functional single point calculation
3. Initial Density of states and optical spectra with density functional
wave functions temporarily saved for the next step
4. Density of states and optical spectra with Hybrid functional
Initial density functional calculation to start non-local exchange calculation
==============================================================================
VASP parameters
===============
This is a calculation based on density functional theory and the GGA-PBE exchange-correlation functional for describing the interactions.
Van der Waals interactions are added by means of a forcefield (DFT+D3 approach of S. Grimme with Becke-Johnson-damping).
This is a spin-polarized magnetic calculation using 'normal' precision
and a user-defined planewave cutoff energy of 520.000 eV.
The electronic iterations convergence is 1.00E-05 eV using the Fast (Davidson and RMM-DIIS) algorithm
and reciprocal space projection operators.
The requested k-spacing for non-local exchange is 0.5 per Angstrom, which leads to a 3x3x1 mesh.
This corresponds to actual k-spacings of 0.380 x 0.379 x 0.376 per Angstrom.
The k-mesh is forced to have an odd number of points in each direction.
The k-mesh for SCF is identical to the k-mesh for non-local exchange.
Using Gaussian smearing with a width of 0.05 eV.
Other non-default parameters:
Extrafine augmentation grid for accurate forces is TRUE
Initial charge density is from initial wave functions
Initial wave functions is read in from previous run
(Pseudo, difference,
spin) charge density is TRUE
Wave functions is TRUE
Use wave functions from job
==========================================
Cell parameters:
Parameter Value
---------- ------------
a 5.516165
b 5.520659
c 16.689093
alpha 90.000000
beta 90.000000
gamma 90.000000
Volume 508.230721 Ang^3
Fractional Coordinates:
Atom Coordinates
----- -------- -------- --------
Bi0 0.0242 0.0157 0.0764
Bi1 0.9758 0.5157 0.9236
Bi2 0.4758 0.5157 0.0764
Bi3 0.5242 0.0157 0.9236
Bi4 0.9755 0.0292 0.4235
Bi5 0.0245 0.5292 0.5765
Bi6 0.5245 0.5292 0.4235
Bi7 0.4755 0.0292 0.5765
W8 0.4957 0.9918 0.2498
W9 0.5043 0.4918 0.7502
W10 0.0043 0.4918 0.2498
W11 0.9957 0.9918 0.7502
O12 0.9182 0.4254 0.3569
O13 0.0818 0.9254 0.6431
O14 0.5818 0.9254 0.3569
O15 0.4182 0.4254 0.6431
O16 0.2729 0.6724 0.2708
O17 0.7271 0.1724 0.7292
O18 0.2271 0.1724 0.2708
O19 0.7729 0.6724 0.7292
O20 0.7883 0.7313 0.2291
O21 0.2117 0.2313 0.7709
O22 0.7117 0.2313 0.2291
O23 0.2883 0.7313 0.7709
O24 0.9242 0.9109 0.8576
O25 0.0758 0.4109 0.1424
O26 0.5758 0.4109 0.8576
O27 0.4242 0.9109 0.1424
O28 0.7410 0.7390 0.0021
O29 0.2590 0.2390 0.9979
O30 0.7590 0.2390 0.0021
O31 0.2410 0.7390 0.9979
O32 0.7592 0.7529 0.5020
O33 0.2408 0.2529 0.4980
O34 0.7408 0.2529 0.5020
O35 0.2592 0.7529 0.4980
Using version 4.0 GGA-PBE / PAW potentials:
Bi d PAW_PBE Bi_d 06Sep2000
W PAW_PBE W 08Apr2002
O PAW_PBE O 08Apr2002
There are 4 symmetry-unique k-points
The plane wave cutoff is 520.00 eV
VASP energy: -271.331562 eV for W4Bi8O24 cell
Non-dispersive: -263.034582 eV
Van der Waals: -8.296980 eV
Electronic contributions:
Empirical Formula Cell
WBi2O6 (WBi2O6)4
----------------- -----------------
VASP Energy -67.832890 -271.331562 eV
= -6544.877 -26179.510 kJ/mol
Density: 9.120 Mg/m^3
The pressure given below is exerted by the system according to its volume.
Positive pressure would cause expansion during full geometry optimization.
Pressure: -997.000 MPa
= -9.970 kbar
XX YY ZZ YZ XZ XY
Stress: 1.008 0.911 1.074 -0.000 -0.000 -0.000 GPa
= 10.076 9.109 10.738 -0.000 -0.000 -0.000 kbar
The stress tensor above is imposed on the system, i.e. negative values of diagonal components
would cause expansion of the corresponding lattice parameter upon full geometry optimization.
The pressure and stress include only electronic terms, i.e. the vibrational,
temperature and other terms are not included here.
Analytic Derivatives:
Atom Derivatives fractional Derivatives Cartesian (eV/Ang)
----- -------- -------- -------- -------- -------- --------
Bi0 -0.0074 0.0040 0.0039 -0.0411 0.0223 0.0655 maximum gradient = 0.0805
Bi1 0.0074 0.0040 -0.0039 0.0411 0.0223 -0.0655
Bi2 0.0074 0.0040 0.0039 0.0411 0.0223 0.0655
Bi3 -0.0074 0.0040 -0.0039 -0.0411 0.0223 -0.0655
Bi4 0.0066 0.0043 -0.0029 0.0363 0.0237 -0.0478
Bi5 -0.0066 0.0043 0.0029 -0.0363 0.0237 0.0478
Bi6 -0.0066 0.0043 -0.0029 -0.0363 0.0237 -0.0478
Bi7 0.0066 0.0043 0.0029 0.0363 0.0237 0.0478
W8 -0.0002 0.0044 -0.0001 -0.0010 0.0241 -0.0022
W9 0.0002 0.0044 0.0001 0.0010 0.0241 0.0022
W10 0.0002 0.0044 -0.0001 0.0010 0.0241 -0.0022
W11 -0.0002 0.0044 0.0001 -0.0010 0.0241 0.0022
O12 0.0035 0.0038 -0.0019 0.0192 0.0209 -0.0311
O13 -0.0035 0.0038 0.0019 -0.0192 0.0209 0.0311
O14 -0.0035 0.0038 -0.0019 -0.0192 0.0209 -0.0311
O15 0.0035 0.0038 0.0019 0.0192 0.0209 0.0311
O16 0.0008 -0.0011 0.0002 0.0042 -0.0058 0.0032
O17 -0.0008 -0.0011 -0.0002 -0.0042 -0.0058 -0.0032
O18 -0.0008 -0.0011 0.0002 -0.0042 -0.0058 0.0032
O19 0.0008 -0.0011 -0.0002 0.0042 -0.0058 -0.0032
O20 -0.0007 -0.0023 -0.0010 -0.0039 -0.0125 -0.0174
O21 0.0007 -0.0023 0.0010 0.0039 -0.0125 0.0174
O22 0.0007 -0.0023 -0.0010 0.0039 -0.0125 -0.0174
O23 -0.0007 -0.0023 0.0010 -0.0039 -0.0125 0.0174
O24 0.0027 0.0032 -0.0019 0.0150 0.0176 -0.0316
O25 -0.0027 0.0032 0.0019 -0.0150 0.0176 0.0316
O26 -0.0027 0.0032 -0.0019 -0.0150 0.0176 -0.0316
O27 0.0027 0.0032 0.0019 0.0150 0.0176 0.0316
O28 0.0012 -0.0084 -0.0022 0.0067 -0.0461 -0.0366
O29 -0.0012 -0.0084 0.0022 -0.0067 -0.0461 0.0366
O30 -0.0012 -0.0084 -0.0022 -0.0067 -0.0461 -0.0366
O31 0.0012 -0.0084 0.0022 0.0067 -0.0461 0.0366
O32 -0.0020 -0.0080 -0.0021 -0.0109 -0.0442 -0.0342
O33 0.0020 -0.0080 0.0021 0.0109 -0.0442 0.0342
O34 0.0020 -0.0080 -0.0021 0.0109 -0.0442 -0.0342
O35 -0.0020 -0.0080 0.0021 -0.0109 -0.0442 0.0342
Atomic partial charges (electron charges):
Atom s p d total
----- -------- -------- -------- --------
Bi0 1.535 0.828 9.958 12.322
Bi1 1.535 0.828 9.958 12.321
Bi2 1.535 0.828 9.958 12.321
Bi3 1.535 0.828 9.958 12.322
Bi4 1.537 0.827 9.959 12.322
Bi5 1.536 0.828 9.959 12.322
Bi6 1.536 0.828 9.959 12.322
Bi7 1.537 0.827 9.959 12.322
W8 0.315 0.390 2.715 3.420
W9 0.315 0.389 2.714 3.419
W10 0.315 0.389 2.714 3.419
W11 0.315 0.390 2.715 3.420
O12 1.270 2.813 0.004 4.087
O13 1.270 2.815 0.004 4.089
O14 1.270 2.815 0.004 4.089
O15 1.270 2.813 0.004 4.087
O16 1.266 2.831 0.005 4.102
O17 1.262 2.854 0.005 4.121
O18 1.262 2.854 0.005 4.121
O19 1.266 2.831 0.005 4.102
O20 1.263 2.849 0.005 4.117
O21 1.267 2.828 0.005 4.100
O22 1.267 2.828 0.005 4.100
O23 1.263 2.849 0.005 4.117
O24 1.270 2.812 0.004 4.086
O25 1.270 2.814 0.004 4.088
O26 1.270 2.814 0.004 4.088
O27 1.270 2.812 0.004 4.086
O28 1.272 2.802 0.003 4.077
O29 1.272 2.801 0.003 4.076
O30 1.272 2.801 0.003 4.076
O31 1.272 2.802 0.003 4.077
O32 1.272 2.802 0.003 4.076
O33 1.272 2.802 0.003 4.076
O34 1.272 2.802 0.003 4.076
O35 1.272 2.802 0.003 4.076
Total magnetic moment: 0.0001 Bohr magnetons
Atomic partial magnetic moments (Bohr magnetons):
Atom s p d total
----- -------- -------- -------- --------
Bi0 0.000 0.000 0.000 0.000
Bi1 0.000 0.000 0.000 0.000
Bi2 0.000 0.000 0.000 0.000
Bi3 0.000 0.000 0.000 0.000
Bi4 0.000 0.000 0.000 0.000
Bi5 0.000 0.000 0.000 0.000
Bi6 0.000 0.000 0.000 0.000
Bi7 0.000 0.000 0.000 0.000
W8 0.000 0.000 0.000 0.000
W9 0.000 0.000 0.000 0.000
W10 0.000 0.000 0.000 0.000
W11 0.000 0.000 0.000 0.000
O12 -0.000 -0.000 0.000 -0.000
O13 -0.000 -0.000 0.000 -0.000
O14 -0.000 -0.000 0.000 -0.000
O15 -0.000 -0.000 0.000 -0.000
O16 -0.000 -0.000 0.000 -0.000
O17 -0.000 -0.000 0.000 -0.000
O18 -0.000 -0.000 0.000 -0.000
O19 -0.000 -0.000 0.000 -0.000
O20 -0.000 -0.000 0.000 -0.000
O21 -0.000 -0.000 0.000 -0.000
O22 -0.000 -0.000 0.000 -0.000
O23 -0.000 -0.000 0.000 -0.000
O24 -0.000 -0.000 0.000 -0.000
O25 -0.000 -0.000 0.000 -0.000
O26 -0.000 -0.000 0.000 -0.000
O27 -0.000 -0.000 0.000 -0.000
O28 -0.000 -0.000 0.000 -0.000
O29 -0.000 -0.000 0.000 -0.000
O30 -0.000 -0.000 0.000 -0.000
O31 -0.000 -0.000 0.000 -0.000
O32 -0.000 -0.000 0.000 -0.000
O33 -0.000 -0.000 0.000 -0.000
O34 -0.000 -0.000 0.000 -0.000
O35 -0.000 -0.000 0.000 -0.000
Analysis of the electronic structure:
The system is a magnetic semiconductor with a direct gap of 1.975 eV.
The valence band (spin 1, #144) maximum is located near (0.00 0.00 0.00), at -0.235 eV with respect to the Fermi level.
The conduction band (spin 1, #145) minimum is located near (0.00 0.00 0.00), at 1.740 eV with respect to the Fermi level.
The center of the gap is located at 0.752136 eV with respect to the Fermi level.
The Fermi energy is used as the zero of the energy scale.
Calculation based on Hybrid functional HSE06
===================================================================
VASP parameters
===============
This is a calculation based on the hybrid functional HSE06 for describing the interactions.
Van der Waals interactions are added by means of a forcefield (DFT+D3 approach of S. Grimme with Becke-Johnson-damping).
This is a spin-polarized magnetic calculation using 'normal' precision
and a user-defined planewave cutoff energy of 520.000 eV.
Non-local exchange is evaluated using 'Normal' precision.
The electronic iterations convergence is 1.00E-05 eV using the Preconditioned conjugate gradient algorithm
and reciprocal space projection operators.
The requested k-spacing for non-local exchange is 0.5 per Angstrom, which leads to a 3x3x1 mesh.
This corresponds to actual k-spacings of 0.380 x 0.379 x 0.376 per Angstrom.
The k-mesh is forced to have an odd number of points in each direction.
The k-mesh for SCF is identical to the k-mesh for non-local exchange.
Using Gaussian smearing with a width of 0.05 eV.
Other non-default parameters:
Extrafine augmentation grid for accurate forces is TRUE
Initial charge density is from initial wave functions
Initial wave functions is read in from previous run
(Pseudo, difference,
spin) charge density is TRUE
Wave functions is TRUE
Use wave functions from job 596
==========================================
Restarting from 596:Stage_1/WAVECAR.txt
Using version 4.0 GGA-PBE / PAW potentials:
Bi d PAW_PBE Bi_d 06Sep2000
W PAW_PBE W 08Apr2002
O PAW_PBE O 08Apr2002
There are 4 symmetry-unique k-points
The plane wave cutoff is 520.00 eV
VASP energy: -334.729445 eV for W4Bi8O24 cell
Non-dispersive: -324.571275 eV
Van der Waals: -10.158170 eV
Electronic contributions:
Empirical Formula Cell
WBi2O6 (WBi2O6)4
----------------- -----------------
VASP Energy -83.682361 -334.729445 eV
= -8074.118 -32296.474 kJ/mol
Density: 9.120 Mg/m^3
The pressure given below is exerted by the system according to its volume.
Positive pressure would cause expansion during full geometry optimization.
Pressure: -8.687 GPa
= -86.870 kbar
XX YY ZZ YZ XZ XY
Stress: 8.800 8.270 8.993 -0.000 -0.000 -0.000 GPa
= 87.995 82.697 89.925 -0.000 -0.000 -0.000 kbar
The stress tensor above is imposed on the system, i.e. negative values of diagonal components
would cause expansion of the corresponding lattice parameter upon full geometry optimization.
The pressure and stress include only electronic terms, i.e. the vibrational,
temperature and other terms are not included here.
Analytic Derivatives:
Atom Derivatives fractional Derivatives Cartesian (eV/Ang)
----- -------- -------- -------- -------- -------- --------
Bi0 0.0259 0.0495 -0.0292 0.1427 0.2735 -0.4869
Bi1 -0.0259 0.0495 0.0292 -0.1427 0.2735 0.4869
Bi2 -0.0259 0.0495 -0.0292 -0.1427 0.2735 -0.4869
Bi3 0.0259 0.0495 0.0292 0.1427 0.2735 0.4869
Bi4 -0.0288 0.0483 0.0300 -0.1589 0.2669 0.5014
Bi5 0.0288 0.0483 -0.0300 0.1589 0.2669 -0.5014
Bi6 0.0288 0.0483 0.0300 0.1589 0.2669 0.5014
Bi7 -0.0288 0.0483 -0.0300 -0.1589 0.2669 -0.5014
W8 -0.0123 0.1105 0.0006 -0.0678 0.6099 0.0095
W9 0.0123 0.1105 -0.0006 0.0678 0.6099 -0.0095
W10 0.0123 0.1105 0.0006 0.0678 0.6099 0.0095
W11 -0.0123 0.1105 -0.0006 -0.0678 0.6099 -0.0095
O12 0.0333 0.0166 -0.0470 0.1837 0.0919 -0.7846
O13 -0.0333 0.0166 0.0470 -0.1837 0.0919 0.7846
O14 -0.0333 0.0166 -0.0470 -0.1837 0.0919 -0.7846
O15 0.0333 0.0166 0.0470 0.1837 0.0919 0.7846
O16 -0.1193 -0.0631 -0.0131 -0.6580 -0.3483 -0.2178
O17 0.1193 -0.0631 0.0131 0.6580 -0.3483 0.2178
O18 0.1193 -0.0631 -0.0131 0.6580 -0.3483 -0.2178
O19 -0.1193 -0.0631 0.0131 -0.6580 -0.3483 0.2178
O20 0.0882 -0.1149 0.0119 0.4865 -0.6344 0.1983 maximum gradient = 0.8236
O21 -0.0882 -0.1149 -0.0119 -0.4865 -0.6344 -0.1983
O22 -0.0882 -0.1149 0.0119 -0.4865 -0.6344 0.1983
O23 0.0882 -0.1149 -0.0119 0.4865 -0.6344 -0.1983
O24 0.0256 0.0233 -0.0468 0.1411 0.1285 -0.7803
O25 -0.0256 0.0233 0.0468 -0.1411 0.1285 0.7803
O26 -0.0256 0.0233 -0.0468 -0.1411 0.1285 -0.7803
O27 0.0256 0.0233 0.0468 0.1411 0.1285 0.7803
O28 -0.0007 -0.0354 -0.0134 -0.0038 -0.1952 -0.2229
O29 0.0007 -0.0354 0.0134 0.0038 -0.1952 0.2229
O30 0.0007 -0.0354 -0.0134 0.0038 -0.1952 -0.2229
O31 -0.0007 -0.0354 0.0134 -0.0038 -0.1952 0.2229
O32 -0.0003 -0.0350 -0.0135 -0.0015 -0.1930 -0.2256
O33 0.0003 -0.0350 0.0135 0.0015 -0.1930 0.2256
O34 0.0003 -0.0350 -0.0135 0.0015 -0.1930 -0.2256
O35 -0.0003 -0.0350 0.0135 -0.0015 -0.1930 0.2256
Atomic partial charges (electron charges):
Atom s p d total
----- -------- -------- -------- --------
Bi0 1.529 0.769 9.970 12.268
Bi1 1.529 0.769 9.970 12.267
Bi2 1.529 0.769 9.970 12.267
Bi3 1.529 0.769 9.970 12.268
Bi4 1.530 0.768 9.970 12.268
Bi5 1.529 0.769 9.971 12.268
Bi6 1.529 0.769 9.971 12.268
Bi7 1.530 0.768 9.970 12.268
W8 0.315 0.404 2.600 3.320
W9 0.315 0.404 2.600 3.319
W10 0.315 0.404 2.600 3.319
W11 0.315 0.404 2.600 3.320
O12 1.267 2.824 0.004 4.095
O13 1.267 2.825 0.004 4.097
O14 1.267 2.825 0.004 4.097
O15 1.267 2.824 0.004 4.095
O16 1.263 2.842 0.005 4.110
O17 1.260 2.862 0.005 4.126
O18 1.260 2.862 0.005 4.126
O19 1.263 2.842 0.005 4.110
O20 1.261 2.857 0.005 4.123
O21 1.264 2.839 0.005 4.108
O22 1.264 2.839 0.005 4.108
O23 1.261 2.857 0.005 4.123
O24 1.267 2.823 0.004 4.094
O25 1.267 2.824 0.004 4.096
O26 1.267 2.824 0.004 4.096
O27 1.267 2.823 0.004 4.094
O28 1.266 2.816 0.003 4.084
O29 1.266 2.815 0.003 4.084
O30 1.266 2.815 0.003 4.084
O31 1.266 2.816 0.003 4.084
O32 1.266 2.815 0.003 4.084
O33 1.266 2.815 0.003 4.084
O34 1.266 2.815 0.003 4.084
O35 1.266 2.815 0.003 4.084
Total magnetic moment: 0.0000 Bohr magnetons
Atomic partial magnetic moments (Bohr magnetons):
Atom s p d total
----- -------- -------- -------- --------
Bi0 -0.000 -0.000 0.000 -0.000
Bi1 -0.000 -0.000 -0.000 -0.000
Bi2 0.000 -0.000 -0.000 -0.000
Bi3 -0.000 -0.000 0.000 -0.000
Bi4 -0.000 0.000 -0.000 0.000
Bi5 -0.000 0.000 -0.000 0.000
Bi6 -0.000 0.000 -0.000 0.000
Bi7 -0.000 0.000 -0.000 0.000
W8 -0.000 -0.000 0.000 0.000
W9 -0.000 0.000 0.000 0.000
W10 -0.000 0.000 0.000 0.000
W11 -0.000 -0.000 0.000 0.000
O12 -0.000 0.000 -0.000 -0.000
O13 -0.000 0.000 -0.000 -0.000
O14 -0.000 -0.000 -0.000 -0.000
O15 -0.000 -0.000 -0.000 -0.000
O16 -0.000 -0.000 0.000 -0.000
O17 -0.000 -0.000 0.000 -0.000
O18 -0.000 -0.000 0.000 -0.000
O19 -0.000 -0.000 0.000 -0.000
O20 -0.000 -0.000 0.000 -0.000
O21 -0.000 -0.000 0.000 -0.000
O22 0.000 -0.000 0.000 -0.000
O23 -0.000 -0.000 0.000 -0.000
O24 -0.000 0.000 -0.000 0.000
O25 -0.000 0.000 -0.000 0.000
O26 -0.000 0.000 -0.000 -0.000
O27 -0.000 -0.000 -0.000 -0.000
O28 -0.000 0.000 0.000 0.000
O29 -0.000 0.000 0.000 0.000
O30 0.000 0.000 0.000 0.000
O31 -0.000 0.000 0.000 0.000
O32 -0.000 -0.000 0.000 -0.000
O33 -0.000 -0.000 0.000 -0.000
O34 -0.000 -0.000 0.000 -0.000
O35 -0.000 -0.000 0.000 -0.000
Analysis of the electronic structure:
The system is a magnetic semiconductor with a direct gap of 2.983 eV.
The valence band (spin 1, #144) maximum is located near (0.00 0.00 0.00), at -0.221 eV with respect to the Fermi level.
The conduction band (spin 1, #145) minimum is located near (0.00 0.00 0.00), at 2.762 eV with respect to the Fermi level.
The center of the gap is located at 1.270409 eV with respect to the Fermi level.
The Fermi energy is used as the zero of the energy scale.
DENSITY OF STATES AND OPTICAL SPECTRA
=====================================
The requested k-spacing for non-local exchange is 0.5 per Angstrom, which leads to a 3x3x1 mesh.
This corresponds to actual k-spacings of 0.380 x 0.379 x 0.376 per Angstrom.
The k-mesh is forced to have an odd number of points in each direction.
The k-mesh for the density of states and optical spectra is identical to the k-mesh for non-local exchange.
Using Gaussian smearing with a width of 0.05 eV.
Projection onto PAW spheres is used to derive site- and l-projected density of states and partial charges.
The number of energy grid points for sampling the density of states is set to 3000
The complex shift used to smoothen the real part of the dielectric function is set to 0.1
Initial density functional calculation to start non-local exchange calculation
==============================================================================
Restarting from 596:Stage_1/CHGCAR
There are 4 symmetry-unique k-points
Density: 9.120 Mg/m^3
Atomic partial charges (electron charges):
Atom s p d total
----- -------- -------- -------- --------
Bi0 1.639 0.850 10.020 12.509
Bi1 1.639 0.849 10.019 12.508
Bi2 1.639 0.849 10.019 12.508
Bi3 1.639 0.850 10.020 12.509
Bi4 1.641 0.848 10.020 12.509
Bi5 1.639 0.849 10.020 12.509
Bi6 1.639 0.849 10.020 12.509
Bi7 1.641 0.848 10.020 12.509
W8 0.718 1.031 4.183 5.932
W9 0.718 1.030 4.182 5.930
W10 0.718 1.030 4.182 5.930
W11 0.718 1.031 4.183 5.932
O12 1.576 3.433 0.000 5.009
O13 1.576 3.435 0.000 5.012
O14 1.576 3.435 0.000 5.012
O15 1.576 3.433 0.000 5.009
O16 1.573 3.458 0.000 5.032
O17 1.569 3.485 0.000 5.054
O18 1.569 3.485 0.000 5.054
O19 1.573 3.458 0.000 5.032
O20 1.570 3.478 0.000 5.048
O21 1.574 3.454 0.000 5.027
O22 1.574 3.454 0.000 5.027
O23 1.570 3.478 0.000 5.048
O24 1.576 3.432 0.000 5.008
O25 1.576 3.434 0.000 5.010
O26 1.576 3.434 0.000 5.010
O27 1.576 3.432 0.000 5.008
O28 1.577 3.420 0.000 4.997
O29 1.577 3.419 0.000 4.996
O30 1.577 3.419 0.000 4.996
O31 1.577 3.420 0.000 4.997
O32 1.577 3.420 0.000 4.997
O33 1.577 3.420 0.000 4.997
O34 1.577 3.420 0.000 4.997
O35 1.577 3.420 0.000 4.997
Total magnetic moment: 0.0002 Bohr magnetons
Atomic partial magnetic moments (Bohr magnetons):
Atom s p d total
----- -------- -------- -------- --------
Bi0 -0.000 -0.000 -0.000 -0.000
Bi1 0.000 -0.000 -0.000 -0.000
Bi2 0.000 -0.000 -0.000 -0.000
Bi3 -0.000 -0.000 -0.000 -0.000
Bi4 0.000 0.000 -0.000 0.000
Bi5 -0.000 0.000 -0.000 0.000
Bi6 -0.000 0.000 -0.000 0.000
Bi7 -0.000 0.000 -0.000 0.000
W8 0.000 0.000 0.000 0.000
W9 0.000 0.000 0.000 0.000
W10 0.000 0.000 0.000 0.000
W11 0.000 0.000 0.000 0.000
O12 -0.000 -0.000 0.000 -0.000
O13 0.000 -0.000 0.000 -0.000
O14 -0.000 -0.000 0.000 -0.000
O15 -0.000 -0.000 0.000 -0.000
O16 0.000 -0.000 0.000 -0.000
O17 0.000 -0.000 0.000 -0.000
O18 0.000 -0.000 0.000 -0.000
O19 0.000 -0.000 0.000 -0.000
O20 0.000 -0.000 0.000 -0.000
O21 0.000 -0.000 0.000 -0.000
O22 0.000 -0.000 0.000 -0.000
O23 0.000 -0.000 0.000 -0.000
O24 0.000 -0.000 0.000 -0.000
O25 0.000 -0.000 0.000 -0.000
O26 0.000 -0.000 0.000 -0.000
O27 0.000 -0.000 0.000 -0.000
O28 0.000 0.000 0.000 0.000
O29 0.000 0.000 0.000 0.000
O30 0.000 0.000 0.000 0.000
O31 0.000 0.000 0.000 0.000
O32 0.000 -0.000 0.000 -0.000
O33 0.000 -0.000 0.000 -0.000
O34 0.000 -0.000 0.000 -0.000
O35 0.000 -0.000 0.000 -0.000
Analysis of the electronic structure:
The system is a magnetic semiconductor with a direct gap of 1.981 eV.
The valence band (spin 1, #144) maximum is located near (0.00 0.00 0.00), at -0.238 eV with respect to the Fermi level.
The conduction band (spin 2, #145) minimum is located near (0.00 0.00 0.00), at 1.743 eV with respect to the Fermi level.
The center of the gap is located at 0.752523 eV with respect to the Fermi level.
The Fermi energy is used as the zero of the energy scale.
The optical spectra are calculated on a grid of 3001 energy points up to 95.0219 eV.
Calculation based on Hybrid functional HSE06
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