[Sun Apr 06 20:14:24 SAST 2025] [MD] [warn] 'Starting MedeA Core 3.7.0' MedeA version 3.7.0 #------------------------------------------------------------------------------- # This calculation has 1 stage #------------------------------------------------------------------------------- Stage 1: VASP 6 #------------------------------------------------------------------------------- # Running the calculation #------------------------------------------------------------------------------- Stage 1: VASP 6 Sucessfully opened MedeA database from /home/medea/MD/Databases/MedeA.db VASP 6 CALCULATION PROTOCOL: ============================ 1. Single point calculation 2. Total charge density and Bader charge analysis 3. Density of states and optical spectra 4. Band structure (this may require several tasks) 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 default planewave cutoff energy of 400.000 eV. The electronic iterations convergence is 1.00E-08 eV using the Fast (Davidson and RMM-DIIS) algorithm and reciprocal space projection operators. The requested k-spacing is 0.35 per Angstrom, which leads to a 5x5x3 mesh. This corresponds to actual k-spacings of 0.247 x 0.247 x 0.182 per Angstrom. The k-mesh is forced to have an odd number of points in each direction. Using Gaussian smearing with a width of 0.05 eV. Other non-default parameters: Extrafine augmentation grid for accurate forces is TRUE Extra input is LPLANE = .TRUE. NCORE = 8 NPAR = 8 LSCALU = .FALSE. NSIM = 4 Initial charge density is read in from previous run Initial wave functions is read in from previous run (Pseudo, difference, spin) charge density is TRUE Number of bands is 480 Use charge density from job 1003Stage_1/ Charge density prefix is Stage_1/ Use wave functions from job 1003Stage_1/ Wave function prefix is Stage_1/ ========================================== Cell parameters: Parameter Value ---------- ------------ a 5.088187 b 5.088187 c 11.500326 alpha 90.000000 beta 90.000000 gamma 90.000000 Volume 297.739386 Ang^3 Fractional Coordinates: Atom Coordinates ----- -------- -------- -------- V0 0.5000 0.5000 0.0000 V1 0.5000 0.0000 0.2500 V2 0.0000 0.0000 0.5000 V3 0.0000 0.5000 0.7500 Bi4 0.0000 0.0000 0.0000 Bi5 0.0000 0.5000 0.2500 Bi6 0.5000 0.5000 0.5000 Bi7 0.5000 0.0000 0.7500 O8 0.1415 0.7500 0.4197 O9 0.7500 0.1415 0.1697 O10 0.2500 0.8585 0.1697 O11 0.8585 0.2500 0.4197 O12 0.6415 0.7500 0.3303 O13 0.7500 0.6415 0.0803 O14 0.3585 0.2500 0.3303 O15 0.2500 0.3585 0.0803 O16 0.6415 0.2500 0.9197 O17 0.2500 0.6415 0.6697 O18 0.7500 0.3585 0.6697 O19 0.3585 0.7500 0.9197 O20 0.1415 0.2500 0.8303 O21 0.2500 0.1415 0.5803 O22 0.8585 0.7500 0.8303 O23 0.7500 0.8585 0.5803 Restarting from 1003:Stage_1/CHGCAR Restarting from 1003:Stage_1/WAVECAR.txt Using version 4.0 GGA-PBE / PAW potentials: V sv PAW_PBE V_sv 02Aug2007 Bi d PAW_PBE Bi_d 06Sep2000 O PAW_PBE O 08Apr2002 There are 14 symmetry-unique k-points The plane wave cutoff is 400.00 eV VASP energy: -183.598268 eV for V4Bi4O16 cell Non-dispersive: -177.955308 eV Van der Waals: -5.642960 eV Electronic contributions: Empirical Formula Cell VBiO4 (VBiO4)4 ----------------- ----------------- VASP Energy -45.899567 -183.598268 eV = -4428.634 -17714.536 kJ/mol Density: 7.226 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: -735.000 MPa = -7.350 kbar XX YY ZZ YZ XZ XY Stress: 687.434 687.434 830.230 -0.000 -0.000 -0.000 MPa = 6.874 6.874 8.302 -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) ----- -------- -------- -------- -------- -------- -------- V0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 V1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 V2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 V3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Bi4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Bi5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Bi6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Bi7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 O8 0.0021 0.0013 0.0008 0.0108 0.0064 0.0087 maximum gradient = 0.0153 O9 -0.0013 0.0021 0.0008 -0.0064 0.0108 0.0087 O10 0.0013 -0.0021 0.0008 0.0064 -0.0108 0.0087 O11 -0.0021 -0.0013 0.0008 -0.0108 -0.0064 0.0087 O12 0.0021 0.0013 -0.0008 0.0108 0.0064 -0.0087 O13 -0.0013 0.0021 -0.0008 -0.0064 0.0108 -0.0087 O14 -0.0021 -0.0013 -0.0008 -0.0108 -0.0064 -0.0087 O15 0.0013 -0.0021 -0.0008 0.0064 -0.0108 -0.0087 O16 0.0021 0.0013 0.0008 0.0108 0.0064 0.0087 O17 -0.0013 0.0021 0.0008 -0.0064 0.0108 0.0087 O18 0.0013 -0.0021 0.0008 0.0064 -0.0108 0.0087 O19 -0.0021 -0.0013 0.0008 -0.0108 -0.0064 0.0087 O20 0.0021 0.0013 -0.0008 0.0108 0.0064 -0.0087 O21 -0.0013 0.0021 -0.0008 -0.0064 0.0108 -0.0087 O22 -0.0021 -0.0013 -0.0008 -0.0108 -0.0064 -0.0087 O23 0.0013 -0.0021 -0.0008 0.0064 -0.0108 -0.0087 Atomic partial charges (electron charges): Atom s p d total ----- -------- -------- -------- -------- V0 2.358 6.520 3.231 12.109 V1 2.358 6.520 3.231 12.109 V2 2.358 6.520 3.231 12.109 V3 2.358 6.520 3.231 12.109 Bi4 1.583 0.706 9.967 12.256 Bi5 1.583 0.706 9.967 12.256 Bi6 1.583 0.706 9.967 12.256 Bi7 1.583 0.706 9.967 12.256 O8 1.278 2.819 0.005 4.103 O9 1.278 2.825 0.005 4.108 O10 1.278 2.825 0.005 4.107 O11 1.278 2.820 0.005 4.103 O12 1.278 2.820 0.005 4.103 O13 1.278 2.825 0.005 4.107 O14 1.278 2.819 0.005 4.103 O15 1.278 2.825 0.005 4.108 O16 1.278 2.819 0.005 4.103 O17 1.278 2.825 0.005 4.108 O18 1.278 2.825 0.005 4.107 O19 1.278 2.820 0.005 4.103 O20 1.278 2.820 0.005 4.103 O21 1.278 2.825 0.005 4.107 O22 1.278 2.819 0.005 4.103 O23 1.278 2.825 0.005 4.108 Total magnetic moment: 0.0000 Bohr magnetons Atomic partial magnetic moments (Bohr magnetons): Atom s p d total ----- -------- -------- -------- -------- V0 -0.000 -0.000 -0.000 -0.000 V1 -0.000 -0.000 -0.000 -0.000 V2 -0.000 -0.000 -0.000 -0.000 V3 -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 O8 0.000 0.000 -0.000 0.000 O9 0.000 0.000 -0.000 0.000 O10 0.000 0.000 -0.000 0.000 O11 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 Analysis of the electronic structure: The system is a magnetic semiconductor with an indirect gap of 2.129 eV. The valence band (spin 2, #104) maximum is located near (-0.40 0.20 0.00), at -0.506 eV with respect to the Fermi level. The conduction band (spin 1, #105) minimum is located near (0.40 0.00 0.00), at 1.624 eV with respect to the Fermi level. The center of the gap is located at 0.559037 eV with respect to the Fermi level. The Fermi energy is used as the zero of the energy scale. TOTAL CHARGE DENSITY AND BADER CHARGE ANALYSIS ============================================= Fourier grid for calculations, so far: 28 x 28 x 56 Smallest Fourier grid avoiding aliasing: 36 x 36 x 80 Increase the Fourier grid by 0% Fourier grid for total charge density: 36 x 36 x 80 Restarting from 1006:Stage_1/CHGCAR Bader valence electron charges, charge transfer (relative to atoms) and Bader volumes: Atom Valence Charge Volume Distance charge transfer (Ang^3) (Ang) ----- --------- --------- --------- --------- V0 10.8728 2.1272 7.4948 0.7652 V1 10.8728 2.1272 7.4948 0.7652 V2 10.8728 2.1272 7.4948 0.7652 V3 10.8728 2.1272 7.4948 0.7652 Bi4 12.8098 2.1902 14.7236 1.1677 Bi5 12.8098 2.1902 14.7236 1.1677 Bi6 12.8098 2.1902 14.7236 1.1677 Bi7 12.8098 2.1902 14.7236 1.1677 O8 7.0816 -1.0816 13.1051 0.7396 O9 7.0841 -1.0841 13.1729 0.7396 O10 7.0738 -1.0738 12.9285 0.7396 O11 7.0764 -1.0764 12.9920 0.7396 O12 7.0853 -1.0853 13.1438 0.7396 O13 7.0879 -1.0879 13.2286 0.7396 O14 7.0726 -1.0726 12.9518 0.7396 O15 7.0698 -1.0698 12.8699 0.7396 O16 7.0744 -1.0744 13.0415 0.7396 O17 7.0736 -1.0736 12.9967 0.7396 O18 7.0842 -1.0842 13.1036 0.7396 O19 7.0836 -1.0836 13.0566 0.7396 O20 7.0772 -1.0772 13.0329 0.7396 O21 7.0773 -1.0773 13.0437 0.7396 O22 7.0806 -1.0806 13.0616 0.7396 O23 7.0805 -1.0805 13.0559 0.7396 Vacuum 0.0069 -0.0069 0.0804 ----- --------- --------- --------- Total 208.0000 0.0000 297.74 DENSITY OF STATES AND OPTICAL SPECTRA ===================================== The requested k-spacing is 0.35 per Angstrom, which leads to a 5x5x3 mesh for the density of states and optical spectra. This corresponds to actual k-spacings of 0.247 x 0.247 x 0.182 per Angstrom. The k-mesh is forced to have an odd number of points in each direction. Using Gaussian smearing with a width of 0.05 eV. Projection onto spherical harmonics within spheres of covalent radii 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 number of bands fo evaluation of density of states and optical spectra is set to 480 The complex shift used to smoothen the real part of the dielectric function is set to 0.1 Restarting from 1006:Stage_1/CHGCAR There are 14 symmetry-unique k-points Density: 7.226 Mg/m^3 Atomic partial charges (electron charges): Atom s p d total ----- -------- -------- -------- -------- V0 2.358 6.519 3.232 12.109 V1 2.358 6.519 3.232 12.109 V2 2.358 6.519 3.232 12.109 V3 2.358 6.519 3.232 12.109 Bi4 1.583 0.706 9.967 12.256 Bi5 1.583 0.706 9.967 12.256 Bi6 1.583 0.706 9.967 12.256 Bi7 1.583 0.706 9.967 12.256 O8 1.278 2.819 0.005 4.103 O9 1.278 2.825 0.005 4.107 O10 1.278 2.825 0.005 4.107 O11 1.278 2.820 0.005 4.103 O12 1.278 2.820 0.005 4.103 O13 1.278 2.825 0.005 4.107 O14 1.278 2.819 0.005 4.103 O15 1.278 2.825 0.005 4.107 O16 1.278 2.819 0.005 4.103 O17 1.278 2.825 0.005 4.107 O18 1.278 2.825 0.005 4.107 O19 1.278 2.820 0.005 4.103 O20 1.278 2.820 0.005 4.103 O21 1.278 2.825 0.005 4.107 O22 1.278 2.819 0.005 4.103 O23 1.278 2.825 0.005 4.107 Total magnetic moment: 0.0000 Bohr magnetons Atomic partial magnetic moments (Bohr magnetons): Atom s p d total ----- -------- -------- -------- -------- V0 0.000 0.000 0.000 0.000 V1 0.000 0.000 0.000 0.000 V2 0.000 0.000 0.000 0.000 V3 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 O8 -0.000 -0.000 0.000 -0.000 O9 -0.000 -0.000 0.000 -0.000 O10 -0.000 -0.000 0.000 -0.000 O11 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 Analysis of the electronic structure: The system is a magnetic semiconductor with an indirect gap of 2.133 eV. The valence band (spin 1, #104) maximum is located near (-0.40 0.20 0.00), at -0.245 eV with respect to the Fermi level. The conduction band (spin 1, #105) minimum is located near (0.40 0.00 0.00), at 1.888 eV with respect to the Fermi level. The center of the gap is located at 0.821726 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 3000 energy points up to 160.7607 eV. Wavelength (nm) n_x k_x a_x R_x T_x A_x E_x 100 1.03530 0.61607 0.07737 0.08421 0.00000 0.91579 0.91579 105 1.10094 0.64805 0.07752 0.08900 -0.00000 0.91100 0.91100 110 0.90687 0.59850 0.06834 0.09185 0.00000 0.90815 0.90815 115 0.82582 0.75761 0.08273 0.15465 0.00000 0.84535 0.84535 120 0.73615 0.86956 0.09102 0.21901 0.00000 0.78099 0.78099 125 0.72531 1.09237 0.10980 0.30425 0.00000 0.69575 0.69575 130 0.81132 1.18793 0.11477 0.30835 -0.00000 0.69165 0.69165 135 0.77860 1.24895 0.11615 0.34063 0.00000 0.65937 0.65937 140 0.78282 1.46334 0.13131 0.41139 -0.00000 0.58861 0.58861 145 0.83028 1.56978 0.13603 0.42878 -0.00000 0.57122 0.57122 150 0.91043 1.79979 0.15075 0.47137 0.00000 0.52863 0.52863 155 1.09930 1.91885 0.15551 0.45640 -0.00000 0.54360 0.54360 160 1.19337 1.99281 0.15645 0.45646 0.00000 0.54354 0.54354 165 1.37845 2.08646 0.15889 0.44919 0.00000 0.55081 0.55081 170 1.49868 2.16801 0.16019 0.45222 0.00000 0.54778 0.54778 175 1.68888 2.24930 0.16151 0.45030 0.00000 0.54970 0.54970 180 1.93370 2.22835 0.15537 0.43010 0.00000 0.56990 0.56990 185 2.08908 2.14973 0.14600 0.41002 0.00000 0.58998 0.58998 190 2.22510 2.11135 0.13956 0.40101 -0.00000 0.59899 0.59899 195 2.33220 2.02323 0.13026 0.38614 0.00000 0.61386 0.61386 200 2.42917 1.98086 0.12430 0.38043 -0.00000 0.61957 0.61957 205 2.56213 1.84813 0.11313 0.36361 0.00000 0.63639 0.63639 210 2.56402 1.76060 0.10522 0.35096 0.00000 0.64904 0.64904 215 2.59259 1.66254 0.09710 0.33823 -0.00000 0.66177 0.66177 220 2.54943 1.64146 0.09364 0.33317 0.00000 0.66683 0.66683 225 2.60638 1.67666 0.09352 0.34087 0.00000 0.65913 0.65913 230 2.72003 1.60846 0.08782 0.33762 0.00000 0.66238 0.66238 235 2.69901 1.49604 0.07992 0.32189 0.00000 0.67811 0.67811 240 2.67130 1.50884 0.07897 0.32179 0.00000 0.67821 0.67821 245 2.73236 1.51194 0.07749 0.32603 0.00000 0.67397 0.67397 250 2.77021 1.46852 0.07380 0.32314 0.00000 0.67686 0.67686 255 2.79375 1.43835 0.07085 0.32114 0.00000 0.67886 0.67886 260 2.83295 1.41013 0.06806 0.32064 0.00000 0.67936 0.67936 265 2.86418 1.35992 0.06440 0.31729 0.00000 0.68271 0.68271 270 2.87351 1.31826 0.06135 0.31346 0.00000 0.68654 0.68654 275 2.88489 1.27733 0.05829 0.31000 0.00000 0.69000 0.69000 280 2.87773 1.23484 0.05535 0.30496 0.00000 0.69504 0.69504 285 2.86466 1.21666 0.05354 0.30198 0.00000 0.69802 0.69802 290 2.84996 1.20082 0.05197 0.29908 0.00000 0.70092 0.70092 295 2.82004 1.22277 0.05204 0.29884 0.00000 0.70116 0.70116 300 2.84650 1.29134 0.05402 0.30839 0.00000 0.69161 0.69161 305 2.93613 1.31714 0.05427 0.31829 -0.00000 0.68171 0.68171 310 3.03441 1.26823 0.05133 0.32135 0.00000 0.67865 0.67865 315 3.08171 1.20203 0.04789 0.31915 -0.00000 0.68085 0.68085 320 3.10837 1.13283 0.04442 0.31541 0.00000 0.68459 0.68459 325 3.11010 1.07014 0.04138 0.31033 0.00000 0.68967 0.68967 330 3.08579 1.01596 0.03864 0.30366 0.00000 0.69634 0.69634 335 3.06227 0.99454 0.03728 0.29970 0.00000 0.70030 0.70030 340 3.04763 0.98816 0.03651 0.29777 0.00000 0.70223 0.70223 345 3.04845 0.99209 0.03611 0.29817 0.00000 0.70183 0.70183 350 3.07137 0.99005 0.03550 0.30022 0.00000 0.69978 0.69978 355 3.09772 0.96669 0.03414 0.30097 0.00000 0.69903 0.69903 360 3.11129 0.94236 0.03285 0.30047 0.00000 0.69953 0.69953 365 3.12617 0.91891 0.03162 0.30023 0.00000 0.69977 0.69977 370 3.14264 0.88685 0.03011 0.29961 0.00000 0.70039 0.70039 375 3.15048 0.84441 0.02829 0.29753 0.00000 0.70247 0.70247 380 3.14320 0.80174 0.02650 0.29402 0.00000 0.70598 0.70598 385 3.12602 0.76813 0.02504 0.29011 0.00000 0.70989 0.70989 390 3.10855 0.74485 0.02394 0.28682 0.00000 0.71318 0.71318 395 3.09867 0.72812 0.02314 0.28475 0.00000 0.71525 0.71525 400 3.08590 0.70238 0.02200 0.28185 0.00000 0.71815 0.71815 405 3.06819 0.67928 0.02104 0.27857 0.00000 0.72143 0.72143 410 3.04059 0.66169 0.02025 0.27450 0.00000 0.72550 0.72550 415 3.00914 0.65591 0.01984 0.27066 0.00000 0.72934 0.72934 420 2.98115 0.66209 0.01978 0.26789 0.00000 0.73211 0.73211 425 2.96150 0.67534 0.01993 0.26648 0.00000 0.73352 0.73352 430 2.95011 0.69062 0.02014 0.26616 0.00000 0.73384 0.73384 435 2.94636 0.70123 0.02026 0.26641 0.00000 0.73359 0.73359 440 2.94763 0.71236 0.02032 0.26727 0.00000 0.73273 0.73273 445 2.95117 0.71503 0.02013 0.26784 0.00000 0.73216 0.73216 450 2.95002 0.71003 0.01980 0.26739 0.00000 0.73261 0.73261 455 2.94045 0.70313 0.01942 0.26587 0.00000 0.73413 0.73413 460 2.91118 0.70103 0.01911 0.26247 0.00000 0.73753 0.73753 465 2.88002 0.71477 0.01929 0.25988 0.00000 0.74012 0.74012 470 2.84950 0.74659 0.01994 0.25870 0.00000 0.74130 0.74130 475 2.83066 0.79811 0.02110 0.26053 0.00000 0.73947 0.73947 480 2.83230 0.86151 0.02254 0.26573 0.00000 0.73427 0.73427 485 2.86035 0.92440 0.02394 0.27383 -0.00000 0.72617 0.72617 490 2.90995 0.97477 0.02498 0.28315 -0.00000 0.71685 0.71685 495 2.96972 1.00424 0.02546 0.29156 0.00000 0.70844 0.70844 500 3.02736 1.01411 0.02544 0.29793 0.00000 0.70207 0.70207 505 3.07331 1.01444 0.02517 0.30234 -0.00000 0.69766 0.69766 510 3.09720 1.01504 0.02500 0.30467 -0.00000 0.69533 0.69533 515 3.13013 1.02615 0.02499 0.30869 0.00000 0.69131 0.69131 520 3.17142 1.05237 0.02534 0.31462 0.00000 0.68538 0.68538 525 3.21086 1.07217 0.02563 0.31977 0.00000 0.68023 0.68023 530 3.29904 1.09542 0.02588 0.32945 -0.00000 0.67055 0.67055 535 3.36970 1.09789 0.02575 0.33597 -0.00000 0.66403 0.66403 540 3.44549 1.08323 0.02521 0.34174 0.00000 0.65826 0.65826 545 3.55718 1.02657 0.02361 0.34800 0.00000 0.65200 0.65200 550 3.62145 0.97165 0.02217 0.35047 0.00000 0.64953 0.64953 555 3.67500 0.90448 0.02047 0.35167 -0.00000 0.64833 0.64833 560 3.72869 0.79379 0.01775 0.35127 -0.00000 0.64873 0.64873 565 3.74832 0.71701 0.01591 0.34983 0.00000 0.65017 0.65017 570 3.75572 0.64098 0.01410 0.34762 0.00001 0.65238 0.65238 575 3.75233 0.56941 0.01243 0.34483 0.00001 0.65517 0.65517 580 3.73986 0.50241 0.01087 0.34153 0.00000 0.65847 0.65847 585 3.71986 0.44140 0.00947 0.33786 0.00003 0.66211 0.66212 590 3.69481 0.38815 0.00826 0.33402 0.00016 0.66581 0.66587 595 3.66616 0.34149 0.00720 0.33006 0.00050 0.66943 0.66960 600 3.63548 0.30144 0.00630 0.32609 0.00123 0.67268 0.67308 605 3.60462 0.26814 0.00556 0.32226 0.00261 0.67514 0.67597 610 3.57390 0.23972 0.00493 0.31855 0.00495 0.67650 0.67807 615 3.54406 0.21553 0.00439 0.31499 0.00852 0.67649 0.67915 620 3.51602 0.19546 0.00395 0.31169 0.01331 0.67501 0.67910 625 3.50269 0.18667 0.00375 0.31012 0.01618 0.67369 0.67863 630 3.47609 0.17032 0.00339 0.30701 0.02329 0.66969 0.67667 635 3.45145 0.15650 0.00309 0.30414 0.03169 0.66417 0.67350 640 3.42861 0.14472 0.00283 0.30148 0.04119 0.65733 0.66923 645 3.41721 0.13917 0.00271 0.30015 0.04660 0.65325 0.66657 650 3.39571 0.12922 0.00249 0.29764 0.05810 0.64425 0.66052 655 3.37579 0.12062 0.00230 0.29532 0.07033 0.63435 0.65361 660 3.36637 0.11674 0.00222 0.29422 0.07666 0.62913 0.64989 665 3.34750 0.10930 0.00206 0.29201 0.09038 0.61761 0.64152 670 3.33858 0.10593 0.00199 0.29097 0.09737 0.61167 0.63712 675 3.32169 0.09980 0.00185 0.28898 0.11151 0.59950 0.62796 680 3.31369 0.09701 0.00179 0.28804 0.11863 0.59333 0.62324 685 3.29757 0.09157 0.00167 0.28614 0.13374 0.58012 0.61298 690 3.28993 0.08909 0.00162 0.28524 0.14127 0.57349 0.60775 695 3.27542 0.08452 0.00152 0.28353 0.15623 0.56024 0.59716 700 3.26852 0.08242 0.00148 0.28271 0.16364 0.55365 0.59182 705 3.25456 0.07830 0.00139 0.28105 0.17917 0.53978 0.58043 710 3.24792 0.07640 0.00135 0.28027 0.18681 0.53293 0.57473 715 3.24150 0.07460 0.00131 0.27950 0.19436 0.52614 0.56904 720 3.22927 0.07125 0.00124 0.27804 0.20916 0.51279 0.55772 725 3.22306 0.06960 0.00120 0.27730 0.21689 0.50581 0.55172 730 3.21705 0.06803 0.00117 0.27658 0.22449 0.49893 0.54577 735 3.20558 0.06510 0.00111 0.27521 0.23934 0.48545 0.53398 740 3.20011 0.06374 0.00108 0.27456 0.24658 0.47886 0.52815 745 3.19479 0.06243 0.00105 0.27392 0.25372 0.47236 0.52236 750 3.18929 0.06110 0.00102 0.27326 0.26119 0.46556 0.51626 755 3.17878 0.05861 0.00097 0.27199 0.27571 0.45230 0.50425 760 3.17377 0.05745 0.00095 0.27139 0.28275 0.44586 0.49836 765 3.16892 0.05634 0.00092 0.27080 0.28963 0.43956 0.49255 770 3.16423 0.05529 0.00090 0.27024 0.29636 0.43341 0.48683 775 3.15939 0.05422 0.00088 0.26965 0.30336 0.42698 0.48083 780 3.15015 0.05221 0.00084 0.26853 0.31693 0.41454 0.46908 Wavelength (nm) n_z k_z a_z R_z T_z A_z E_z 100 0.91430 0.67037 0.08419 0.11102 0.00000 0.88898 0.88898 105 0.94692 0.75956 0.09086 0.13274 -0.00000 0.86726 0.86726 110 0.81490 0.64066 0.07315 0.12006 0.00000 0.87994 0.87994 115 0.62113 0.89772 0.09804 0.27649 0.00000 0.72351 0.72351 120 0.59926 1.09492 0.11461 0.36190 -0.00000 0.63810 0.63810 125 0.68516 1.41338 0.14206 0.43345 0.00000 0.56655 0.56655 130 0.87925 1.56924 0.15162 0.41326 0.00000 0.58674 0.58674 135 1.02511 1.57164 0.14616 0.37599 0.00000 0.62401 0.62401 140 1.02121 1.64784 0.14787 0.39935 0.00000 0.60065 0.60065 145 1.02938 1.80899 0.15676 0.44289 -0.00000 0.55711 0.55711 150 1.16540 1.95795 0.16400 0.45303 0.00000 0.54697 0.54697 155 1.36124 2.17679 0.17641 0.47207 -0.00000 0.52793 0.52793 160 1.60911 2.26910 0.17814 0.46166 0.00000 0.53834 0.53834 165 1.97886 2.29899 0.17508 0.44096 0.00000 0.55904 0.55904 170 2.34690 2.18555 0.16149 0.41248 0.00000 0.58752 0.58752 175 2.49200 1.78244 0.12799 0.35151 0.00000 0.64849 0.64849 180 2.32603 1.59408 0.11114 0.31605 0.00000 0.68395 0.68395 185 2.21127 1.55571 0.10565 0.30531 0.00000 0.69469 0.69469 190 2.20979 1.74132 0.11510 0.33715 -0.00000 0.66285 0.66285 195 2.37919 1.80612 0.11628 0.35176 0.00000 0.64824 0.64824 200 2.57760 1.76087 0.11050 0.35155 -0.00000 0.64845 0.64845 205 2.67933 1.63123 0.09985 0.33837 0.00000 0.66163 0.66163 210 2.73775 1.53729 0.09187 0.32956 0.00000 0.67044 0.67044 215 2.77397 1.43370 0.08373 0.31920 -0.00000 0.68080 0.68080 220 2.81725 1.35774 0.07746 0.31349 0.00000 0.68651 0.68651 225 2.84742 1.25668 0.07010 0.30474 0.00000 0.69526 0.69526 230 2.84227 1.14793 0.06268 0.29300 0.00000 0.70700 0.70700 235 2.80291 1.05722 0.05648 0.28037 0.00000 0.71963 0.71963 240 2.74333 0.99017 0.05182 0.26810 0.00000 0.73190 0.73190 245 2.66441 0.97940 0.05019 0.25922 0.00000 0.74078 0.74078 250 2.63833 1.00225 0.05037 0.25900 0.00000 0.74100 0.74100 255 2.63583 0.99931 0.04922 0.25845 0.00000 0.74155 0.74155 260 2.60919 0.99304 0.04793 0.25518 0.00000 0.74482 0.74482 265 2.59689 1.02827 0.04870 0.25777 0.00000 0.74223 0.74223 270 2.63451 1.03983 0.04840 0.26261 0.00000 0.73739 0.73739 275 2.64564 1.00144 0.04570 0.25963 0.00000 0.74037 0.74037 280 2.61149 0.98927 0.04434 0.25500 0.00000 0.74500 0.74500 285 2.58527 1.03330 0.04547 0.25721 0.00000 0.74279 0.74279 290 2.62101 1.07824 0.04667 0.26553 0.00000 0.73447 0.73447 295 2.66949 1.06970 0.04552 0.26911 0.00000 0.73089 0.73089 300 2.67254 1.04608 0.04376 0.26689 0.00000 0.73311 0.73311 305 2.65904 1.05671 0.04354 0.26674 0.00000 0.73326 0.73326 310 2.66277 1.10029 0.04453 0.27180 -0.00000 0.72820 0.72820 315 2.70679 1.14823 0.04575 0.28100 0.00000 0.71900 0.71900 320 2.78425 1.15811 0.04541 0.28890 -0.00000 0.71110 0.71110 325 2.83312 1.12959 0.04367 0.29034 0.00000 0.70966 0.70966 330 2.84860 1.10576 0.04205 0.28938 0.00000 0.71062 0.71062 335 2.86970 1.12155 0.04204 0.29285 0.00000 0.70715 0.70715 340 2.93270 1.12940 0.04173 0.29931 0.00000 0.70069 0.70069 345 2.99871 1.09015 0.03968 0.30174 0.00000 0.69826 0.69826 350 3.02652 1.02988 0.03693 0.29915 0.00000 0.70085 0.70085 355 3.01943 0.98701 0.03486 0.29494 0.00000 0.70506 0.70506 360 3.00688 0.97807 0.03410 0.29299 -0.00000 0.70701 0.70701 365 3.00481 0.99034 0.03408 0.29379 0.00000 0.70621 0.70621 370 3.02544 1.01396 0.03443 0.29773 -0.00000 0.70227 0.70227 375 3.07124 1.03175 0.03457 0.30355 0.00000 0.69645 0.69645 380 3.13164 1.02980 0.03403 0.30911 -0.00000 0.69089 0.69089 385 3.19162 1.00867 0.03288 0.31315 0.00000 0.68685 0.68685 390 3.24597 0.97653 0.03139 0.31599 0.00000 0.68401 0.68401 395 3.28654 0.94705 0.03010 0.31784 -0.00000 0.68216 0.68216 400 3.33810 0.90533 0.02836 0.32010 0.00000 0.67990 0.67990 405 3.38072 0.86431 0.02677 0.32174 0.00000 0.67826 0.67826 410 3.42132 0.81143 0.02483 0.32273 -0.00000 0.67727 0.67727 415 3.45353 0.74902 0.02265 0.32267 0.00000 0.67733 0.67733 420 3.47403 0.68146 0.02036 0.32152 0.00000 0.67848 0.67848 425 3.48321 0.61239 0.01808 0.31949 -0.00000 0.68051 0.68051 430 3.48393 0.54531 0.01590 0.31697 0.00000 0.68302 0.68302 435 3.47975 0.49619 0.01433 0.31482 0.00000 0.68518 0.68518 440 3.46619 0.43045 0.01228 0.31132 0.00000 0.68868 0.68868 445 3.44265 0.36935 0.01040 0.30709 0.00002 0.69289 0.69290 450 3.41909 0.32931 0.00918 0.30353 0.00007 0.69640 0.69642 455 3.39382 0.29532 0.00816 0.29999 0.00020 0.69981 0.69987 460 3.36082 0.25776 0.00702 0.29554 0.00063 0.70383 0.70401 465 3.33746 0.23280 0.00628 0.29245 0.00131 0.70624 0.70662 470 3.31509 0.20950 0.00560 0.28952 0.00262 0.70786 0.70862 475 3.29224 0.18722 0.00495 0.28656 0.00508 0.70836 0.70981 480 3.26881 0.16663 0.00436 0.28357 0.00916 0.70727 0.70984 485 3.24461 0.14824 0.00384 0.28052 0.01549 0.70399 0.70826 490 3.22043 0.13253 0.00340 0.27751 0.02422 0.69828 0.70483 495 3.19652 0.11908 0.00302 0.27455 0.03545 0.69000 0.69938 500 3.17360 0.10784 0.00270 0.27172 0.04872 0.67956 0.69214 505 3.15145 0.09836 0.00244 0.26898 0.06369 0.66732 0.68334 510 3.13734 0.09296 0.00229 0.26724 0.07424 0.65852 0.67685 515 3.11722 0.08603 0.00210 0.26476 0.09045 0.64479 0.66650 520 3.09822 0.08017 0.00193 0.26241 0.10696 0.63064 0.65558 525 3.08647 0.07682 0.00184 0.26095 0.11780 0.62125 0.64821 530 3.06940 0.07219 0.00171 0.25883 0.13459 0.60657 0.63649 535 3.05885 0.06940 0.00163 0.25752 0.14583 0.59665 0.62843 540 3.04864 0.06669 0.00155 0.25624 0.15756 0.58619 0.61984 545 3.03396 0.06275 0.00144 0.25441 0.17612 0.56948 0.60589 550 3.02472 0.06025 0.00137 0.25325 0.18882 0.55793 0.59610 555 3.01540 0.05775 0.00131 0.25208 0.20238 0.54554 0.58548 560 3.00207 0.05427 0.00121 0.25040 0.22272 0.52688 0.56923 565 2.99338 0.05211 0.00116 0.24930 0.23630 0.51440 0.55821 570 2.98481 0.05009 0.00110 0.24822 0.24975 0.50203 0.54715 575 2.97658 0.04824 0.00105 0.24718 0.26272 0.49010 0.53637 580 2.96850 0.04652 0.00101 0.24615 0.27549 0.47836 0.52565 585 2.96058 0.04490 0.00096 0.24515 0.28801 0.46685 0.51502 590 2.95301 0.04343 0.00092 0.24418 0.29998 0.45584 0.50476 595 2.94558 0.04204 0.00089 0.24324 0.31173 0.44504 0.49459 600 2.93829 0.04073 0.00085 0.24231 0.32325 0.43445 0.48453 605 2.93134 0.03952 0.00082 0.24142 0.33427 0.42431 0.47482 610 2.92450 0.03837 0.00079 0.24055 0.34514 0.41432 0.46517 615 2.91780 0.03727 0.00076 0.23969 0.35584 0.40447 0.45558 620 2.91139 0.03625 0.00073 0.23887 0.36611 0.39502 0.44630 625 2.90829 0.03576 0.00072 0.23847 0.37110 0.39043 0.44177 630 2.90197 0.03478 0.00069 0.23766 0.38130 0.38104 0.43245 635 2.89593 0.03387 0.00067 0.23688 0.39110 0.37202 0.42343 640 2.89014 0.03301 0.00065 0.23613 0.40052 0.36335 0.41469 645 2.88717 0.03257 0.00063 0.23575 0.40536 0.35889 0.41018 650 2.88143 0.03175 0.00061 0.23501 0.41475 0.35024 0.40138 655 2.87594 0.03097 0.00059 0.23430 0.42378 0.34192 0.39287 660 2.87328 0.03059 0.00058 0.23396 0.42816 0.33788 0.38871 665 2.86783 0.02984 0.00056 0.23325 0.43716 0.32959 0.38015 670 2.86520 0.02948 0.00055 0.23291 0.44152 0.32557 0.37597 675 2.86009 0.02878 0.00053 0.23225 0.44999 0.31776 0.36783 680 2.85762 0.02845 0.00053 0.23193 0.45410 0.31397 0.36386 685 2.85255 0.02777 0.00051 0.23127 0.46259 0.30614 0.35564 690 2.85009 0.02745 0.00050 0.23095 0.46671 0.30234 0.35163 695 2.84533 0.02682 0.00048 0.23033 0.47470 0.29496 0.34381 700 2.84303 0.02652 0.00048 0.23003 0.47859 0.29138 0.33999 705 2.83828 0.02591 0.00046 0.22941 0.48659 0.28399 0.33210 710 2.83598 0.02561 0.00045 0.22911 0.49048 0.28041 0.32826 715 2.83373 0.02533 0.00044 0.22882 0.49428 0.27690 0.32449 720 2.82938 0.02478 0.00043 0.22825 0.50165 0.27010 0.31715 725 2.82714 0.02449 0.00042 0.22796 0.50546 0.26658 0.31335 730 2.82495 0.02422 0.00042 0.22767 0.50919 0.26314 0.30961 735 2.82071 0.02369 0.00040 0.22712 0.51643 0.25645 0.30233 740 2.81865 0.02343 0.00040 0.22685 0.51995 0.25320 0.29878 745 2.81664 0.02318 0.00039 0.22658 0.52341 0.25001 0.29529 750 2.81453 0.02292 0.00038 0.22631 0.52702 0.24667 0.29163 755 2.81046 0.02242 0.00037 0.22577 0.53404 0.24019 0.28449 760 2.80849 0.02218 0.00037 0.22552 0.53744 0.23705 0.28103 765 2.80656 0.02194 0.00036 0.22526 0.54076 0.23398 0.27763 770 2.80469 0.02171 0.00035 0.22502 0.54399 0.23099 0.27432 775 2.80273 0.02148 0.00035 0.22476 0.54736 0.22788 0.27086 780 2.79896 0.02102 0.00034 0.22426 0.55387 0.22187 0.26416 BAND STRUCTURE ============== The band structure contains 40 k-points. These points will be calculated 40 at a time resulting in 1 tasks. Restarting from 1006:Stage_1/CHGCAR Job completed on Sun 06 April 2025 at 21:14:42 SAST after 3607 s (1:00:07) Entire job completed on Sun 06 April 2025 at 21:14:43 SAST after 3609 s (1:00:09) and running 4 tasks.