[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 ===================================================================