[Sun Apr 06 09:04:28 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. Geometry optimization (atom positions) Saved properties in this step: total local potential 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 user-defined 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 0.5 per Angstrom, which leads to a 3x3x1 mesh. This corresponds to actual k-spacings of 0.194 x 0.195 x 0.261 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 (Pseudo, difference, spin) charge density is TRUE Total local potential is TRUE Type of smearing is Gaussian Work function (surfaces only) is TRUE ========================================== Using version 4.0 GGA-PBE / PAW potentials: Bi d PAW_PBE Bi_d 06Sep2000 W sv PAW_PBE W_sv 04Sep2015 O PAW_PBE O 08Apr2002 There are 5 symmetry-unique k-points The plane wave cutoff is 400.00 eV VASP energy: 1991.417272 eV for W8Bi16O48 cell Non-dispersive: 2004.710562 eV Van der Waals: -13.293290 eV Initial VASP energy: 1946.756800 eV for W8Bi16O48 cell Relaxation energy: 44.660472 eV gained after 12 optimization steps. Electronic contributions: Empirical Formula Cell WBi2O6 (WBi2O6)8 ----------------- ----------------- VASP Energy 248.927159 1991.417272 eV = 24017.814 192142.511 kJ/mol Cell parameters: Parameter Value ---------- ------------ a 10.797200 b 10.745000 c 24.061400 alpha 90.000000 beta 90.000000 gamma 90.000000 Volume 2791.505313 Ang^3 Density: 3.321 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: -1.393 GPa = -13.930 kbar XX YY ZZ YZ XZ XY Stress: 1.348 1.081 1.752 0.068 0.007 -0.002 GPa = 13.476 10.805 17.521 0.675 0.069 -0.016 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. Work function: upper - 4.097 eV lower - -8.614 eV average - -2.259 eV Dipole moment: 0.000 0.000 278.583 electrons * Angstrom Fractional Coordinates: Atom Initial Coordinates Final Coordinates ----- -------- -------- -------- -------- -------- -------- Bi1 0.5111 0.2250 0.2915 0.5111 0.2243 0.2914 Bi2 0.2389 0.4749 0.2915 0.2389 0.4743 0.2914 Bi3 0.9886 0.3238 0.0424 0.9882 0.3241 0.0426 Bi4 0.2614 0.0737 0.0424 0.2618 0.0742 0.0426 W5 0.2640 0.2692 0.1680 0.2637 0.2697 0.1679 W6 0.4860 0.0192 0.1680 0.4863 0.0197 0.1679 O7 0.0881 0.4818 0.1117 0.0884 0.4811 0.1119 O8 0.1619 0.2318 0.1117 0.1614 0.2311 0.1119 O9 0.3516 0.0803 0.1283 0.3512 0.0796 0.1284 O10 0.3984 0.3303 0.1283 0.3988 0.3295 0.1284 O11 0.0567 0.1505 0.2048 0.0565 0.1516 0.2048 O12 0.1934 0.4005 0.2048 0.1935 0.4015 0.2048 O13 0.4448 0.4176 0.2255 0.4455 0.4174 0.2249 O14 0.3052 0.1676 0.2255 0.3046 0.1674 0.2249 O15 0.0652 0.0446 0.3159 0.0655 0.0447 0.3165 O16 0.1848 0.2946 0.3159 0.1845 0.2946 0.3165 O17 0.3104 0.3915 0.0203 0.3102 0.3918 0.0200 O18 0.4396 0.1415 0.0203 0.4397 0.1417 0.0200 Bi19 0.0111 0.2249 0.2915 0.0112 0.2243 0.2914 Bi20 0.7389 0.4749 0.2915 0.7389 0.4743 0.2914 Bi21 0.4886 0.3237 0.0424 0.4881 0.3241 0.0426 Bi22 0.7614 0.0738 0.0424 0.7618 0.0742 0.0426 W23 0.7642 0.2691 0.1680 0.7637 0.2697 0.1679 W24 0.9858 0.0192 0.1680 0.9863 0.0197 0.1679 O25 0.5881 0.4817 0.1117 0.5884 0.4811 0.1119 O26 0.6619 0.2317 0.1117 0.6614 0.2312 0.1119 O27 0.8516 0.0804 0.1283 0.8512 0.0796 0.1284 O28 0.8984 0.3304 0.1283 0.8989 0.3295 0.1284 O29 0.5567 0.1505 0.2048 0.5565 0.1515 0.2048 O30 0.6934 0.4005 0.2048 0.6935 0.4015 0.2048 O31 0.9448 0.4176 0.2255 0.9455 0.4174 0.2249 O32 0.8053 0.1676 0.2254 0.8047 0.1674 0.2249 O33 0.5653 0.0446 0.3159 0.5655 0.0447 0.3165 O34 0.6848 0.2947 0.3159 0.6845 0.2946 0.3165 O35 0.8105 0.3914 0.0203 0.8102 0.3918 0.0200 O36 0.9395 0.1415 0.0203 0.9397 0.1417 0.0200 Bi37 0.5111 0.7250 0.2915 0.5111 0.7243 0.2914 Bi38 0.2389 0.9749 0.2915 0.2389 0.9743 0.2914 Bi39 0.9886 0.8238 0.0424 0.9882 0.8241 0.0426 Bi40 0.2614 0.5737 0.0424 0.2618 0.5742 0.0426 W41 0.2640 0.7692 0.1680 0.2637 0.7697 0.1679 W42 0.4860 0.5192 0.1680 0.4863 0.5197 0.1679 O43 0.0881 0.9818 0.1117 0.0884 0.9811 0.1119 O44 0.1619 0.7318 0.1117 0.1614 0.7311 0.1119 O45 0.3516 0.5803 0.1283 0.3512 0.5796 0.1284 O46 0.3984 0.8303 0.1283 0.3988 0.8295 0.1284 O47 0.0567 0.6505 0.2048 0.0565 0.6516 0.2048 O48 0.1934 0.9005 0.2048 0.1935 0.9015 0.2048 O49 0.4448 0.9176 0.2255 0.4455 0.9174 0.2249 O50 0.3052 0.6676 0.2255 0.3046 0.6674 0.2249 O51 0.0652 0.5446 0.3159 0.0655 0.5447 0.3165 O52 0.1848 0.7946 0.3159 0.1845 0.7946 0.3165 O53 0.3104 0.8915 0.0203 0.3102 0.8918 0.0200 O54 0.4396 0.6415 0.0203 0.4397 0.6417 0.0200 Bi55 0.0111 0.7249 0.2915 0.0112 0.7243 0.2914 Bi56 0.7389 0.9749 0.2915 0.7389 0.9743 0.2914 Bi57 0.4886 0.8237 0.0424 0.4881 0.8241 0.0426 Bi58 0.7614 0.5738 0.0424 0.7618 0.5742 0.0426 W59 0.7642 0.7691 0.1680 0.7637 0.7697 0.1679 W60 0.9858 0.5192 0.1680 0.9863 0.5197 0.1679 O61 0.5881 0.9817 0.1117 0.5884 0.9811 0.1119 O62 0.6619 0.7317 0.1117 0.6614 0.7312 0.1119 O63 0.8516 0.5804 0.1283 0.8512 0.5796 0.1284 O64 0.8984 0.8304 0.1283 0.8989 0.8295 0.1284 O65 0.5567 0.6505 0.2048 0.5565 0.6515 0.2048 O66 0.6934 0.9005 0.2048 0.6935 0.9015 0.2048 O67 0.9448 0.9176 0.2255 0.9455 0.9174 0.2249 O68 0.8053 0.6676 0.2254 0.8047 0.6674 0.2249 O69 0.5653 0.5446 0.3159 0.5655 0.5447 0.3165 O70 0.6848 0.7947 0.3159 0.6845 0.7946 0.3165 O71 0.8105 0.8914 0.0203 0.8102 0.8918 0.0200 O72 0.9395 0.6415 0.0203 0.9397 0.6417 0.0200 Analytic Derivatives: Atom Derivatives fractional Derivatives Cartesian (eV/Ang) ----- -------- -------- -------- -------- -------- -------- Bi1 -0.0005 -0.0016 -0.0003 -0.0056 -0.0169 -0.0084 Bi2 0.0006 -0.0015 -0.0004 0.0067 -0.0160 -0.0087 Bi3 0.0003 0.0013 -0.0000 0.0027 0.0139 -0.0004 Bi4 -0.0002 0.0012 0.0001 -0.0025 0.0132 0.0015 W5 0.0014 0.0006 -0.0004 0.0154 0.0060 -0.0087 W6 -0.0008 0.0004 -0.0006 -0.0091 0.0043 -0.0146 O7 0.0004 0.0001 0.0002 0.0047 0.0013 0.0037 O8 -0.0001 0.0002 0.0003 -0.0016 0.0023 0.0064 O9 0.0005 0.0006 -0.0001 0.0049 0.0066 -0.0026 O10 -0.0009 0.0007 -0.0000 -0.0095 0.0073 -0.0007 O11 -0.0005 -0.0007 -0.0005 -0.0054 -0.0070 -0.0126 O12 0.0008 -0.0006 -0.0005 0.0090 -0.0061 -0.0117 O13 0.0003 -0.0003 0.0005 0.0031 -0.0035 0.0114 O14 0.0001 -0.0005 0.0005 0.0015 -0.0058 0.0117 O15 0.0006 -0.0007 0.0005 0.0070 -0.0080 0.0115 O16 -0.0006 -0.0007 0.0004 -0.0063 -0.0078 0.0107 O17 -0.0005 0.0006 0.0001 -0.0054 0.0064 0.0015 O18 -0.0000 0.0005 -0.0000 -0.0001 0.0049 -0.0001 Bi19 -0.0007 -0.0014 -0.0003 -0.0079 -0.0150 -0.0084 Bi20 0.0009 -0.0014 -0.0004 0.0092 -0.0151 -0.0089 maximum gradient = 0.0198 Bi21 0.0003 0.0014 0.0001 0.0033 0.0155 0.0015 Bi22 -0.0004 0.0012 0.0000 -0.0048 0.0128 0.0005 W23 0.0010 0.0008 -0.0001 0.0103 0.0087 -0.0016 W24 -0.0014 0.0001 0.0002 -0.0153 0.0005 0.0057 O25 -0.0001 0.0003 0.0005 -0.0013 0.0034 0.0110 O26 -0.0001 0.0001 0.0002 -0.0012 0.0015 0.0058 O27 0.0004 0.0006 -0.0002 0.0044 0.0063 -0.0050 O28 -0.0007 0.0007 -0.0002 -0.0073 0.0070 -0.0040 O29 -0.0007 -0.0007 -0.0005 -0.0072 -0.0073 -0.0112 O30 0.0008 -0.0007 -0.0005 0.0087 -0.0077 -0.0132 O31 0.0006 0.0002 0.0002 0.0062 0.0023 0.0039 O32 0.0000 -0.0004 0.0004 0.0004 -0.0047 0.0102 O33 0.0004 -0.0006 0.0005 0.0046 -0.0063 0.0113 O34 -0.0007 -0.0008 0.0005 -0.0081 -0.0091 0.0109 O35 -0.0004 0.0006 0.0001 -0.0046 0.0062 0.0016 O36 0.0001 0.0006 0.0000 0.0012 0.0060 0.0001 Bi37 -0.0005 -0.0016 -0.0003 -0.0056 -0.0169 -0.0084 Bi38 0.0006 -0.0015 -0.0004 0.0067 -0.0160 -0.0087 Bi39 0.0003 0.0013 -0.0000 0.0027 0.0139 -0.0004 Bi40 -0.0002 0.0012 0.0001 -0.0025 0.0132 0.0015 W41 0.0014 0.0006 -0.0004 0.0154 0.0060 -0.0087 W42 -0.0008 0.0004 -0.0006 -0.0091 0.0043 -0.0146 O43 0.0004 0.0001 0.0002 0.0047 0.0013 0.0037 O44 -0.0001 0.0002 0.0003 -0.0016 0.0023 0.0064 O45 0.0005 0.0006 -0.0001 0.0049 0.0066 -0.0026 O46 -0.0009 0.0007 -0.0000 -0.0095 0.0073 -0.0007 O47 -0.0005 -0.0007 -0.0005 -0.0054 -0.0070 -0.0126 O48 0.0008 -0.0006 -0.0005 0.0090 -0.0061 -0.0117 O49 0.0003 -0.0003 0.0005 0.0031 -0.0035 0.0114 O50 0.0001 -0.0005 0.0005 0.0015 -0.0058 0.0117 O51 0.0006 -0.0007 0.0005 0.0070 -0.0080 0.0115 O52 -0.0006 -0.0007 0.0004 -0.0063 -0.0078 0.0107 O53 -0.0005 0.0006 0.0001 -0.0054 0.0064 0.0015 O54 -0.0000 0.0005 -0.0000 -0.0001 0.0049 -0.0001 Bi55 -0.0007 -0.0014 -0.0003 -0.0079 -0.0150 -0.0084 Bi56 0.0009 -0.0014 -0.0004 0.0092 -0.0151 -0.0089 Bi57 0.0003 0.0014 0.0001 0.0033 0.0155 0.0015 Bi58 -0.0004 0.0012 0.0000 -0.0048 0.0128 0.0005 W59 0.0010 0.0008 -0.0001 0.0103 0.0087 -0.0016 W60 -0.0014 0.0001 0.0002 -0.0153 0.0005 0.0057 O61 -0.0001 0.0003 0.0005 -0.0013 0.0034 0.0110 O62 -0.0001 0.0001 0.0002 -0.0012 0.0015 0.0058 O63 0.0004 0.0006 -0.0002 0.0044 0.0063 -0.0050 O64 -0.0007 0.0007 -0.0002 -0.0073 0.0070 -0.0040 O65 -0.0007 -0.0007 -0.0005 -0.0072 -0.0073 -0.0112 O66 0.0008 -0.0007 -0.0005 0.0087 -0.0077 -0.0132 O67 0.0006 0.0002 0.0002 0.0062 0.0023 0.0039 O68 0.0000 -0.0004 0.0004 0.0004 -0.0047 0.0102 O69 0.0004 -0.0006 0.0005 0.0046 -0.0063 0.0113 O70 -0.0007 -0.0008 0.0005 -0.0081 -0.0091 0.0109 O71 -0.0004 0.0006 0.0001 -0.0046 0.0062 0.0016 O72 0.0001 0.0006 0.0000 0.0012 0.0060 0.0001 Atomic partial charges (electron charges): Atom s p d total ----- -------- -------- -------- -------- Bi1 1.492 0.955 9.968 12.414 Bi2 1.492 0.955 9.968 12.414 Bi3 1.493 0.948 9.971 12.413 Bi4 1.493 0.949 9.971 12.413 W5 2.260 6.182 2.806 11.248 W6 2.260 6.182 2.806 11.248 O7 1.282 2.817 0.008 4.106 O8 1.282 2.817 0.008 4.106 O9 1.268 2.843 0.006 4.118 O10 1.268 2.843 0.006 4.117 O11 1.274 2.827 0.006 4.107 O12 1.274 2.827 0.006 4.107 O13 1.279 2.815 0.007 4.101 O14 1.279 2.815 0.007 4.101 O15 1.279 2.779 0.004 4.062 O16 1.279 2.779 0.004 4.062 O17 1.279 2.778 0.003 4.060 O18 1.279 2.778 0.003 4.060 Bi19 1.492 0.955 9.968 12.414 Bi20 1.492 0.955 9.968 12.414 Bi21 1.493 0.948 9.971 12.413 Bi22 1.493 0.949 9.971 12.413 W23 2.260 6.182 2.806 11.248 W24 2.260 6.182 2.806 11.248 O25 1.282 2.817 0.008 4.106 O26 1.282 2.817 0.008 4.106 O27 1.268 2.844 0.006 4.118 O28 1.268 2.843 0.006 4.118 O29 1.274 2.827 0.006 4.107 O30 1.274 2.827 0.006 4.107 O31 1.279 2.815 0.007 4.101 O32 1.279 2.815 0.007 4.101 O33 1.279 2.779 0.004 4.062 O34 1.279 2.779 0.004 4.062 O35 1.279 2.778 0.003 4.060 O36 1.279 2.778 0.003 4.060 Bi37 1.492 0.955 9.968 12.414 Bi38 1.492 0.955 9.968 12.414 Bi39 1.493 0.948 9.971 12.413 Bi40 1.493 0.949 9.971 12.413 W41 2.260 6.182 2.806 11.248 W42 2.260 6.182 2.806 11.248 O43 1.282 2.817 0.008 4.106 O44 1.282 2.817 0.008 4.106 O45 1.268 2.843 0.006 4.118 O46 1.268 2.843 0.006 4.117 O47 1.274 2.827 0.006 4.107 O48 1.274 2.827 0.006 4.107 O49 1.279 2.815 0.007 4.101 O50 1.279 2.815 0.007 4.101 O51 1.279 2.779 0.004 4.062 O52 1.279 2.779 0.004 4.062 O53 1.279 2.778 0.003 4.060 O54 1.279 2.778 0.003 4.060 Bi55 1.492 0.955 9.968 12.414 Bi56 1.492 0.955 9.968 12.414 Bi57 1.493 0.948 9.971 12.413 Bi58 1.493 0.949 9.971 12.413 W59 2.260 6.182 2.806 11.248 W60 2.260 6.182 2.806 11.248 O61 1.282 2.817 0.008 4.106 O62 1.282 2.817 0.008 4.106 O63 1.268 2.844 0.006 4.118 O64 1.268 2.843 0.006 4.118 O65 1.274 2.827 0.006 4.107 O66 1.274 2.827 0.006 4.107 O67 1.279 2.815 0.007 4.101 O68 1.279 2.815 0.007 4.101 O69 1.279 2.779 0.004 4.062 O70 1.279 2.779 0.004 4.062 O71 1.279 2.778 0.003 4.060 O72 1.279 2.778 0.003 4.060 Total magnetic moment: 0.0000 Bohr magnetons Atomic partial magnetic moments (Bohr magnetons): Atom s p d total ----- -------- -------- -------- -------- 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 W5 -0.000 -0.000 -0.000 -0.000 W6 -0.000 0.000 -0.000 -0.000 O7 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 Bi19 -0.000 -0.000 -0.000 -0.000 Bi20 -0.000 -0.000 -0.000 -0.000 Bi21 -0.000 -0.000 -0.000 -0.000 Bi22 -0.000 -0.000 0.000 -0.000 W23 -0.000 -0.000 -0.000 -0.000 W24 -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 O36 0.000 0.000 -0.000 0.000 Bi37 -0.000 -0.000 -0.000 -0.000 Bi38 -0.000 -0.000 -0.000 -0.000 Bi39 -0.000 -0.000 -0.000 -0.000 Bi40 -0.000 -0.000 0.000 -0.000 W41 -0.000 -0.000 -0.000 -0.000 W42 -0.000 0.000 -0.000 -0.000 O43 0.000 -0.000 -0.000 -0.000 O44 0.000 0.000 -0.000 0.000 O45 0.000 0.000 -0.000 0.000 O46 0.000 -0.000 -0.000 0.000 O47 -0.000 0.000 -0.000 -0.000 O48 0.000 0.000 -0.000 0.000 O49 0.000 0.000 -0.000 0.000 O50 0.000 0.000 -0.000 0.000 O51 0.000 0.000 -0.000 0.000 O52 0.000 0.000 -0.000 0.000 O53 0.000 0.000 -0.000 0.000 O54 0.000 0.000 -0.000 0.000 Bi55 -0.000 0.000 -0.000 -0.000 Bi56 -0.000 -0.000 -0.000 -0.000 Bi57 -0.000 -0.000 -0.000 -0.000 Bi58 -0.000 -0.000 0.000 -0.000 W59 -0.000 -0.000 -0.000 -0.000 W60 -0.000 -0.000 -0.000 -0.000 O61 0.000 0.000 -0.000 0.000 O62 0.000 0.000 -0.000 0.000 O63 0.000 0.000 -0.000 0.000 O64 0.000 0.000 -0.000 0.000 O65 0.000 0.000 -0.000 0.000 O66 0.000 0.000 -0.000 0.000 O67 0.000 0.000 -0.000 0.000 O68 0.000 0.000 0.000 0.000 O69 0.000 0.000 -0.000 0.000 O70 0.000 0.000 -0.000 0.000 O71 0.000 0.000 -0.000 0.000 O72 0.000 0.000 -0.000 0.000 Analysis of the electronic structure: The system is a magnetic semiconductor with a direct gap of 2.541 eV. The valence band (spin 2, #320) maximum is located near (0.00 0.00 0.00), at -0.421 eV with respect to the Fermi level. The conduction band (spin 2, #321) minimum is located near (0.00 0.00 0.00), at 2.120 eV with respect to the Fermi level. The center of the gap is located at 0.849296 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: 54 x 54 x 120 Smallest Fourier grid avoiding aliasing: 70 x 70 x 160 Increase the Fourier grid by 0% Fourier grid for total charge density: 70 x 70 x 160 Restarting from 1002: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) ----- --------- --------- --------- --------- Bi1 13.3956 1.6044 30.9905 0.8491 Bi2 13.4295 1.5705 29.8195 0.8489 Bi3 13.4052 1.5948 31.4583 0.9038 Bi4 13.4686 1.5314 31.9305 0.8934 W5 11.0137 2.9863 9.3884 0.7249 W6 10.9827 3.0173 9.2304 0.7530 O7 6.9796 -0.9796 12.7999 0.6830 O8 7.0372 -1.0372 13.4119 0.7082 O9 7.1497 -1.1497 12.9752 0.7552 O10 7.1159 -1.1159 12.8422 0.7455 O11 7.1167 -1.1167 13.4096 0.6962 O12 7.0939 -1.0939 13.3518 0.6995 O13 7.1623 -1.1623 13.9687 0.6445 O14 7.1289 -1.1289 13.4181 0.6799 O15 6.7908 -0.7908 111.2525 0.4843 O16 6.8946 -0.8946 110.1149 0.4625 O17 6.8359 -0.8359 110.9241 0.4701 O18 6.9454 -0.9454 108.7018 0.4251 Bi19 13.3896 1.6104 30.9549 0.8491 Bi20 13.4229 1.5771 29.8120 0.8489 Bi21 13.4034 1.5966 31.4592 0.9037 Bi22 13.4655 1.5345 31.9336 0.8934 W23 11.0137 2.9863 9.3826 0.7250 W24 10.9868 3.0132 9.2406 0.7527 O25 6.9799 -0.9799 12.7861 0.6831 O26 7.0375 -1.0375 13.4328 0.7082 O27 7.1495 -1.1495 12.9757 0.7554 O28 7.1114 -1.1114 12.8359 0.7456 O29 7.1160 -1.1160 13.4096 0.6962 O30 7.0970 -1.0970 13.3602 0.6995 O31 7.1621 -1.1621 13.9789 0.6446 O32 7.1348 -1.1348 13.4568 0.6799 O33 6.7927 -0.7927 111.4506 0.4843 O34 6.8922 -0.8922 110.0210 0.4625 O35 6.8390 -0.8390 110.9735 0.4702 O36 6.9458 -0.9458 108.6738 0.4251 Bi37 13.3956 1.6044 30.9905 0.8491 Bi38 13.4295 1.5705 29.8195 0.8489 Bi39 13.4052 1.5948 31.4583 0.9038 Bi40 13.4686 1.5314 31.9305 0.8934 W41 11.0137 2.9863 9.3884 0.7249 W42 10.9827 3.0173 9.2304 0.7530 O43 6.9796 -0.9796 12.7999 0.6830 O44 7.0372 -1.0372 13.4119 0.7082 O45 7.1497 -1.1497 12.9752 0.7552 O46 7.1159 -1.1159 12.8422 0.7455 O47 7.1167 -1.1167 13.4096 0.6962 O48 7.0939 -1.0939 13.3518 0.6995 O49 7.1623 -1.1623 13.9687 0.6445 O50 7.1289 -1.1289 13.4181 0.6799 O51 6.7908 -0.7908 111.2525 0.4843 O52 6.8946 -0.8946 110.1149 0.4625 O53 6.8359 -0.8359 110.9241 0.4701 O54 6.9454 -0.9454 108.7018 0.4251 Bi55 13.3896 1.6104 30.9549 0.8491 Bi56 13.4229 1.5771 29.8120 0.8489 Bi57 13.4034 1.5966 31.4592 0.9037 Bi58 13.4655 1.5345 31.9336 0.8934 W59 11.0137 2.9863 9.3826 0.7250 W60 10.9868 3.0132 9.2406 0.7527 O61 6.9799 -0.9799 12.7861 0.6831 O62 7.0375 -1.0375 13.4328 0.7082 O63 7.1495 -1.1495 12.9757 0.7554 O64 7.1114 -1.1114 12.8359 0.7456 O65 7.1160 -1.1160 13.4096 0.6962 O66 7.0970 -1.0970 13.3602 0.6995 O67 7.1621 -1.1621 13.9789 0.6446 O68 7.1348 -1.1348 13.4568 0.6799 O69 6.7927 -0.7927 111.4506 0.4843 O70 6.8922 -0.8922 110.0210 0.4625 O71 6.8390 -0.8390 110.9735 0.4702 O72 6.9458 -0.9458 108.6738 0.4251 Vacuum 0.2275 -0.2275 31.2531 ----- --------- --------- --------- Total 640.0000 0.0000 2791.51 DENSITY OF STATES AND OPTICAL SPECTRA ===================================== The requested k-spacing is 0.35 per Angstrom, which leads to a 3x3x1 mesh for the density of states and optical spectra. This corresponds to actual k-spacings of 0.194 x 0.195 x 0.261 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 complex shift used to smoothen the real part of the dielectric function is set to 0.1 Restarting from 1002:Stage_1/CHGCAR There are 5 symmetry-unique k-points Density: 3.321 Mg/m^3 Dipole moment: 0.000 0.000 278.583 electrons * Angstrom Atomic partial charges (electron charges): Atom s p d total ----- -------- -------- -------- -------- Bi1 1.492 0.955 9.968 12.414 Bi2 1.492 0.955 9.968 12.414 Bi3 1.493 0.948 9.971 12.413 Bi4 1.493 0.949 9.971 12.413 W5 2.260 6.182 2.806 11.248 W6 2.260 6.182 2.806 11.248 O7 1.282 2.817 0.008 4.107 O8 1.282 2.817 0.008 4.106 O9 1.268 2.844 0.006 4.118 O10 1.268 2.844 0.006 4.118 O11 1.274 2.827 0.006 4.107 O12 1.274 2.827 0.006 4.107 O13 1.279 2.815 0.007 4.101 O14 1.279 2.815 0.007 4.101 O15 1.279 2.779 0.004 4.062 O16 1.279 2.779 0.004 4.062 O17 1.279 2.778 0.003 4.060 O18 1.279 2.778 0.003 4.060 Bi19 1.492 0.955 9.968 12.414 Bi20 1.492 0.955 9.968 12.414 Bi21 1.493 0.948 9.971 12.413 Bi22 1.493 0.949 9.971 12.413 W23 2.260 6.182 2.806 11.248 W24 2.260 6.182 2.806 11.248 O25 1.282 2.817 0.008 4.106 O26 1.282 2.817 0.008 4.106 O27 1.268 2.844 0.006 4.118 O28 1.268 2.844 0.006 4.118 O29 1.274 2.827 0.006 4.107 O30 1.274 2.827 0.006 4.107 O31 1.279 2.815 0.007 4.101 O32 1.279 2.815 0.007 4.101 O33 1.279 2.779 0.004 4.062 O34 1.279 2.779 0.004 4.062 O35 1.279 2.778 0.003 4.060 O36 1.279 2.778 0.003 4.060 Bi37 1.492 0.955 9.968 12.414 Bi38 1.492 0.955 9.968 12.414 Bi39 1.493 0.948 9.971 12.413 Bi40 1.493 0.949 9.971 12.413 W41 2.260 6.182 2.806 11.248 W42 2.260 6.182 2.806 11.248 O43 1.282 2.817 0.008 4.107 O44 1.282 2.817 0.008 4.106 O45 1.268 2.844 0.006 4.118 O46 1.268 2.844 0.006 4.118 O47 1.274 2.827 0.006 4.107 O48 1.274 2.827 0.006 4.107 O49 1.279 2.815 0.007 4.101 O50 1.279 2.815 0.007 4.101 O51 1.279 2.779 0.004 4.062 O52 1.279 2.779 0.004 4.062 O53 1.279 2.778 0.003 4.060 O54 1.279 2.778 0.003 4.060 Bi55 1.492 0.955 9.968 12.414 Bi56 1.492 0.955 9.968 12.414 Bi57 1.493 0.948 9.971 12.413 Bi58 1.493 0.949 9.971 12.413 W59 2.260 6.182 2.806 11.248 W60 2.260 6.182 2.806 11.248 O61 1.282 2.817 0.008 4.106 O62 1.282 2.817 0.008 4.106 O63 1.268 2.844 0.006 4.118 O64 1.268 2.844 0.006 4.118 O65 1.274 2.827 0.006 4.107 O66 1.274 2.827 0.006 4.107 O67 1.279 2.815 0.007 4.101 O68 1.279 2.815 0.007 4.101 O69 1.279 2.779 0.004 4.062 O70 1.279 2.779 0.004 4.062 O71 1.279 2.778 0.003 4.060 O72 1.279 2.778 0.003 4.060 Total magnetic moment: 0.0000 Bohr magnetons Atomic partial magnetic moments (Bohr magnetons): Atom s p d total ----- -------- -------- -------- -------- 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 W5 -0.000 0.000 -0.000 -0.000 W6 -0.000 -0.000 -0.000 -0.000 O7 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 Bi19 0.000 -0.000 -0.000 -0.000 Bi20 0.000 -0.000 -0.000 -0.000 Bi21 0.000 -0.000 -0.000 -0.000 Bi22 -0.000 -0.000 -0.000 -0.000 W23 -0.000 -0.000 -0.000 -0.000 W24 -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 O36 0.000 0.000 -0.000 0.000 Bi37 0.000 -0.000 -0.000 -0.000 Bi38 0.000 0.000 -0.000 -0.000 Bi39 0.000 -0.000 -0.000 -0.000 Bi40 -0.000 -0.000 -0.000 -0.000 W41 -0.000 -0.000 -0.000 -0.000 W42 -0.000 0.000 -0.000 -0.000 O43 0.000 0.000 -0.000 0.000 O44 -0.000 0.000 -0.000 0.000 O45 0.000 -0.000 -0.000 -0.000 O46 0.000 -0.000 -0.000 -0.000 O47 0.000 0.000 -0.000 0.000 O48 0.000 0.000 -0.000 0.000 O49 0.000 0.000 0.000 0.000 O50 0.000 0.000 -0.000 0.000 O51 0.000 -0.000 -0.000 -0.000 O52 0.000 -0.000 -0.000 -0.000 O53 0.000 0.000 -0.000 0.000 O54 0.000 0.000 -0.000 0.000 Bi55 0.000 -0.000 -0.000 -0.000 Bi56 0.000 -0.000 0.000 0.000 Bi57 0.000 -0.000 -0.000 0.000 Bi58 -0.000 -0.000 -0.000 -0.000 W59 -0.000 0.000 -0.000 -0.000 W60 -0.000 0.000 -0.000 -0.000 O61 0.000 0.000 -0.000 0.000 O62 0.000 0.000 -0.000 0.000 O63 0.000 0.000 -0.000 0.000 O64 -0.000 0.000 0.000 0.000 O65 0.000 0.000 0.000 0.000 O66 0.000 0.000 -0.000 0.000 O67 -0.000 -0.000 0.000 -0.000 O68 -0.000 -0.000 0.000 -0.000 O69 -0.000 -0.000 -0.000 -0.000 O70 0.000 -0.000 -0.000 -0.000 O71 0.000 0.000 0.000 0.000 O72 0.000 0.000 -0.000 0.000 Analysis of the electronic structure: The system is a magnetic semiconductor with a direct gap of 2.542 eV. The valence band (spin 2, #320) maximum is located near (0.00 0.00 0.00), at -0.253 eV with respect to the Fermi level. The conduction band (spin 2, #321) minimum is located near (0.00 0.00 0.00), at 2.289 eV with respect to the Fermi level. The center of the gap is located at 1.018141 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 122.7495 eV. Wavelength (nm) n_x k_x a_x R_x T_x A_x E_x 100 0.97893 0.33102 0.04158 0.02733 0.00000 0.97267 0.97267 105 0.94191 0.32093 0.03840 0.02746 0.00000 0.97254 0.97254 110 0.93015 0.34090 0.03892 0.03152 0.00000 0.96848 0.96848 115 0.88825 0.35743 0.03906 0.03797 0.00000 0.96203 0.96203 120 0.83823 0.39341 0.04119 0.05120 0.00000 0.94880 0.94880 125 0.78540 0.53193 0.05345 0.09480 0.00000 0.90520 0.90520 130 0.87278 0.58021 0.05608 0.09179 0.00000 0.90821 0.90821 135 0.87412 0.66248 0.06162 0.11508 0.00000 0.88492 0.88492 140 0.86912 0.71354 0.06400 0.13148 0.00000 0.86852 0.86852 145 0.90349 0.80273 0.06953 0.15317 0.00000 0.84683 0.84683 150 0.98197 0.90619 0.07586 0.17297 0.00000 0.82703 0.82703 155 1.08101 0.91655 0.07430 0.16374 0.00000 0.83626 0.83626 160 1.16827 0.95377 0.07486 0.16717 0.00000 0.83283 0.83283 165 1.26758 0.94324 0.07176 0.15938 0.00000 0.84062 0.84062 170 1.32551 0.91059 0.06724 0.14993 0.00000 0.85007 0.85007 175 1.34665 0.88694 0.06365 0.14409 0.00000 0.85591 0.85591 180 1.39392 0.90745 0.06332 0.14931 0.00000 0.85069 0.85069 185 1.45304 0.86256 0.05854 0.14039 0.00000 0.85961 0.85961 190 1.46118 0.87697 0.05799 0.14382 0.00000 0.85618 0.85618 195 1.53158 0.84223 0.05423 0.13935 0.00000 0.86065 0.86065 200 1.52133 0.80312 0.05044 0.13093 0.00000 0.86907 0.86907 205 1.52701 0.83457 0.05110 0.13756 0.00000 0.86244 0.86244 210 1.56369 0.84099 0.05031 0.14080 0.00000 0.85920 0.85920 215 1.61233 0.82827 0.04838 0.14127 0.00000 0.85873 0.85873 220 1.62714 0.80197 0.04578 0.13737 0.00000 0.86263 0.86263 225 1.64090 0.80490 0.04494 0.13889 0.00000 0.86111 0.86111 230 1.64598 0.79729 0.04353 0.13788 0.00000 0.86212 0.86212 235 1.65466 0.84361 0.04508 0.14696 0.00000 0.85304 0.85304 240 1.73979 0.88518 0.04634 0.16053 0.00000 0.83947 0.83947 245 1.83575 0.84009 0.04307 0.16053 0.00000 0.83947 0.83947 250 1.87036 0.77482 0.03889 0.15362 0.00000 0.84638 0.84638 255 1.88036 0.73772 0.03630 0.14923 0.00000 0.85077 0.85077 260 1.89554 0.70777 0.03418 0.14664 0.00000 0.85336 0.85336 265 1.89736 0.68617 0.03251 0.14394 0.00000 0.85606 0.85606 270 1.91881 0.67180 0.03121 0.14442 0.00000 0.85558 0.85558 275 1.92389 0.63785 0.02911 0.14074 0.00000 0.85926 0.85926 280 1.90681 0.63633 0.02851 0.13860 0.00000 0.86140 0.86140 285 1.92081 0.66664 0.02937 0.14398 0.00000 0.85602 0.85602 290 1.98492 0.68238 0.02955 0.15313 0.00000 0.84687 0.84687 295 2.05931 0.63792 0.02715 0.15657 0.00000 0.84343 0.84343 300 2.08554 0.56056 0.02344 0.15177 0.00000 0.84823 0.84823 305 2.07285 0.50710 0.02087 0.14518 0.00000 0.85482 0.85482 310 2.04924 0.48124 0.01948 0.13983 0.00000 0.86017 0.86017 315 2.03758 0.48212 0.01920 0.13838 0.00000 0.86162 0.86162 320 2.05151 0.48748 0.01913 0.14067 0.00000 0.85933 0.85933 325 2.08026 0.47766 0.01847 0.14359 0.00000 0.85641 0.85641 330 2.10874 0.44667 0.01697 0.14485 0.00000 0.85515 0.85515 335 2.12381 0.42088 0.01578 0.14495 0.00000 0.85505 0.85505 340 2.14337 0.38696 0.01429 0.14526 0.00000 0.85474 0.85474 345 2.15658 0.34663 0.01263 0.14457 0.00000 0.85543 0.85543 350 2.15449 0.29367 0.01053 0.14138 0.00002 0.85859 0.85860 355 2.13980 0.25589 0.00904 0.13751 0.00010 0.86239 0.86240 360 2.12304 0.22786 0.00794 0.13392 0.00031 0.86577 0.86581 365 2.10846 0.20378 0.00700 0.13089 0.00079 0.86831 0.86842 370 2.09593 0.18423 0.00625 0.12840 0.00168 0.86992 0.87014 375 2.07854 0.16343 0.00546 0.12520 0.00371 0.87109 0.87155 380 2.06406 0.14971 0.00494 0.12269 0.00625 0.87106 0.87182 385 2.05127 0.13763 0.00449 0.12049 0.00989 0.86961 0.87079 390 2.03912 0.12548 0.00404 0.11841 0.01553 0.86606 0.86787 395 2.02599 0.11387 0.00362 0.11621 0.02372 0.86007 0.86276 400 2.01216 0.10427 0.00327 0.11397 0.03367 0.85236 0.85607 405 1.99895 0.09695 0.00300 0.11188 0.04421 0.84390 0.84863 410 1.98943 0.09229 0.00283 0.11039 0.05275 0.83686 0.84238 415 1.97911 0.08728 0.00264 0.10878 0.06386 0.82736 0.83386 420 1.97226 0.08320 0.00249 0.10770 0.07433 0.81796 0.82537 425 1.96602 0.07833 0.00231 0.10670 0.08836 0.80494 0.81353 430 1.95953 0.07289 0.00213 0.10566 0.10644 0.78790 0.79794 435 1.95258 0.06763 0.00195 0.10456 0.12705 0.76840 0.77997 440 1.94578 0.06294 0.00180 0.10349 0.14874 0.74777 0.76084 445 1.93967 0.05836 0.00165 0.10253 0.17300 0.72447 0.73908 450 1.93380 0.05307 0.00148 0.10160 0.20462 0.69378 0.71022 455 1.92738 0.04712 0.00130 0.10059 0.24572 0.65369 0.67216 460 1.92192 0.04265 0.00116 0.09974 0.28103 0.61922 0.63912 465 1.91384 0.03731 0.00101 0.09851 0.32966 0.57184 0.59320 470 1.90742 0.03392 0.00091 0.09753 0.36470 0.53777 0.55984 475 1.89893 0.03028 0.00080 0.09626 0.40655 0.49719 0.51970 480 1.89280 0.02811 0.00073 0.09534 0.43398 0.47068 0.49324 485 1.88682 0.02627 0.00068 0.09444 0.45872 0.44683 0.46928 490 1.88114 0.02472 0.00063 0.09360 0.48089 0.42551 0.44774 495 1.87393 0.02295 0.00058 0.09253 0.50776 0.39971 0.42154 500 1.86874 0.02177 0.00055 0.09176 0.52640 0.38184 0.40329 505 1.86377 0.02073 0.00051 0.09102 0.54355 0.36542 0.38646 510 1.85898 0.01980 0.00049 0.09031 0.55941 0.35027 0.37087 515 1.85588 0.01924 0.00047 0.08986 0.56930 0.34085 0.36115 520 1.85137 0.01846 0.00045 0.08919 0.58328 0.32753 0.34737 525 1.84702 0.01773 0.00042 0.08855 0.59666 0.31479 0.33416 530 1.84285 0.01707 0.00040 0.08793 0.60922 0.30285 0.32175 535 1.84011 0.01666 0.00039 0.08753 0.61714 0.29533 0.31391 540 1.83618 0.01609 0.00037 0.08695 0.62824 0.28481 0.30293 545 1.83231 0.01554 0.00036 0.08638 0.63924 0.27438 0.29203 550 1.82984 0.01519 0.00035 0.08602 0.64623 0.26775 0.28508 555 1.82619 0.01469 0.00033 0.08548 0.65643 0.25809 0.27496 560 1.82387 0.01439 0.00032 0.08514 0.66272 0.25213 0.26871 565 1.82154 0.01410 0.00031 0.08480 0.66885 0.24634 0.26262 570 1.81818 0.01369 0.00030 0.08431 0.67761 0.23808 0.25392 575 1.81595 0.01342 0.00029 0.08398 0.68355 0.23247 0.24801 580 1.81380 0.01315 0.00028 0.08367 0.68931 0.22702 0.24227 585 1.81063 0.01277 0.00027 0.08320 0.69756 0.21924 0.23406 590 1.80858 0.01253 0.00027 0.08290 0.70275 0.21435 0.22889 595 1.80657 0.01230 0.00026 0.08261 0.70791 0.20948 0.22375 600 1.80459 0.01207 0.00025 0.08232 0.71306 0.20462 0.21860 605 1.80268 0.01184 0.00025 0.08204 0.71802 0.19994 0.21365 610 1.80074 0.01163 0.00024 0.08176 0.72290 0.19534 0.20878 615 1.79886 0.01142 0.00023 0.08148 0.72757 0.19095 0.20413 620 1.79702 0.01121 0.00023 0.08121 0.73220 0.18659 0.19950 625 1.79521 0.01101 0.00022 0.08095 0.73679 0.18226 0.19491 630 1.79347 0.01082 0.00022 0.08069 0.74117 0.17814 0.19053 635 1.79169 0.01063 0.00021 0.08044 0.74545 0.17412 0.18626 640 1.78997 0.01046 0.00020 0.08019 0.74954 0.17028 0.18218 645 1.78828 0.01028 0.00020 0.07994 0.75367 0.16639 0.17805 650 1.78744 0.01018 0.00020 0.07982 0.75577 0.16441 0.17595 655 1.78581 0.01000 0.00019 0.07958 0.75987 0.16055 0.17184 660 1.78420 0.00983 0.00019 0.07934 0.76381 0.15685 0.16790 665 1.78261 0.00967 0.00018 0.07911 0.76756 0.15332 0.16415 670 1.78183 0.00959 0.00018 0.07900 0.76938 0.15162 0.16233 675 1.78028 0.00944 0.00018 0.07877 0.77306 0.14817 0.15866 680 1.77875 0.00927 0.00017 0.07855 0.77678 0.14467 0.15493 685 1.77800 0.00919 0.00017 0.07844 0.77861 0.14295 0.15310 690 1.77652 0.00904 0.00016 0.07823 0.78222 0.13955 0.14947 695 1.77505 0.00888 0.00016 0.07801 0.78574 0.13625 0.14595 700 1.77434 0.00881 0.00016 0.07791 0.78743 0.13466 0.14426 705 1.77291 0.00867 0.00015 0.07770 0.79076 0.13154 0.14093 710 1.77219 0.00860 0.00015 0.07760 0.79241 0.12999 0.13928 715 1.77081 0.00846 0.00015 0.07740 0.79563 0.12697 0.13605 720 1.77013 0.00839 0.00015 0.07730 0.79722 0.12548 0.13446 725 1.76876 0.00824 0.00014 0.07710 0.80054 0.12236 0.13113 730 1.76809 0.00817 0.00014 0.07700 0.80216 0.12084 0.12951 735 1.76744 0.00810 0.00014 0.07691 0.80373 0.11936 0.12793 740 1.76613 0.00797 0.00013 0.07672 0.80673 0.11655 0.12492 745 1.76547 0.00791 0.00013 0.07662 0.80817 0.11521 0.12349 750 1.76419 0.00780 0.00013 0.07644 0.81094 0.11262 0.12072 755 1.76356 0.00774 0.00013 0.07635 0.81233 0.11133 0.11934 760 1.76292 0.00768 0.00013 0.07625 0.81380 0.10994 0.11786 765 1.76229 0.00761 0.00012 0.07616 0.81529 0.10855 0.11637 770 1.76106 0.00748 0.00012 0.07598 0.81824 0.10578 0.11341 775 1.76047 0.00741 0.00012 0.07590 0.81966 0.10444 0.11198 780 1.75986 0.00735 0.00012 0.07581 0.82110 0.10309 0.11053 Wavelength (nm) n_y k_y a_y R_y T_y A_y E_y 100 0.99108 0.32856 0.04127 0.02653 0.00000 0.97347 0.97347 105 0.95521 0.34609 0.04141 0.03089 0.00000 0.96911 0.96911 110 0.92216 0.36398 0.04155 0.03620 0.00000 0.96380 0.96380 115 0.91147 0.40404 0.04415 0.04482 0.00000 0.95518 0.95518 120 0.90558 0.46205 0.04838 0.05785 0.00000 0.94215 0.94215 125 0.88494 0.51890 0.05214 0.07391 0.00000 0.92609 0.92609 130 0.90737 0.56394 0.05451 0.08256 0.00000 0.91744 0.91744 135 0.95055 0.57775 0.05374 0.08125 0.00000 0.91875 0.91875 140 0.94650 0.66617 0.05975 0.10553 0.00000 0.89447 0.89447 145 0.94291 0.67400 0.05838 0.10819 0.00000 0.89181 0.89181 150 1.00503 0.76263 0.06384 0.12639 0.00000 0.87361 0.87361 155 1.05794 0.78247 0.06343 0.12700 0.00000 0.87300 0.87300 160 1.11721 0.79023 0.06202 0.12497 0.00000 0.87503 0.87503 165 1.12092 0.79253 0.06030 0.12538 0.00000 0.87462 0.87462 170 1.13872 0.81504 0.06018 0.13048 0.00000 0.86952 0.86952 175 1.15319 0.87106 0.06251 0.14499 0.00000 0.85501 0.85501 180 1.19440 0.92266 0.06438 0.15690 0.00000 0.84310 0.84310 185 1.27771 0.96066 0.06520 0.16364 0.00000 0.83636 0.83636 190 1.38505 0.94562 0.06253 0.15837 0.00000 0.84163 0.84163 195 1.39769 0.88607 0.05705 0.14436 0.00000 0.85564 0.85564 200 1.38195 0.91699 0.05759 0.15147 0.00000 0.84853 0.84853 205 1.46346 0.96563 0.05913 0.16387 0.00000 0.83613 0.83613 210 1.52584 0.91652 0.05483 0.15465 0.00000 0.84535 0.84535 215 1.53159 0.90191 0.05268 0.15175 0.00000 0.84825 0.84825 220 1.54832 0.88375 0.05045 0.14868 0.00000 0.85132 0.85132 225 1.53681 0.91168 0.05091 0.15404 0.00000 0.84596 0.84596 230 1.58811 0.95608 0.05219 0.16551 0.00000 0.83449 0.83449 235 1.64944 0.96874 0.05176 0.17093 0.00000 0.82907 0.82907 240 1.70135 0.94905 0.04969 0.16987 0.00000 0.83013 0.83013 245 1.71896 0.95348 0.04889 0.17177 0.00000 0.82823 0.82823 250 1.78393 0.98970 0.04968 0.18260 0.00000 0.81740 0.81740 255 1.88850 0.97116 0.04778 0.18657 0.00000 0.81343 0.81343 260 1.94345 0.90801 0.04385 0.18070 0.00000 0.81930 0.81930 265 1.96905 0.86746 0.04110 0.17680 0.00000 0.82320 0.82320 270 2.00764 0.82911 0.03852 0.17494 0.00000 0.82506 0.82506 275 2.02563 0.78274 0.03572 0.17043 0.00000 0.82957 0.82957 280 2.03268 0.75418 0.03379 0.16744 0.00000 0.83256 0.83256 285 2.04395 0.73880 0.03255 0.16671 0.00000 0.83329 0.83329 290 2.07059 0.73368 0.03177 0.16901 0.00000 0.83099 0.83099 295 2.12044 0.70723 0.03010 0.17149 0.00000 0.82851 0.82851 300 2.15650 0.65164 0.02725 0.16963 0.00000 0.83037 0.83037 305 2.16410 0.59444 0.02446 0.16483 0.00000 0.83517 0.83517 310 2.14733 0.55419 0.02244 0.15897 0.00000 0.84103 0.84103 315 2.13558 0.54451 0.02169 0.15659 0.00000 0.84341 0.84341 320 2.14698 0.54313 0.02131 0.15792 0.00000 0.84208 0.84208 325 2.17335 0.53149 0.02055 0.16027 0.00000 0.83973 0.83973 330 2.20649 0.49996 0.01900 0.16195 0.00000 0.83805 0.83805 335 2.22763 0.46841 0.01757 0.16231 0.00000 0.83769 0.83769 340 2.25046 0.42363 0.01564 0.16223 0.00000 0.83777 0.83777 345 2.26296 0.37370 0.01361 0.16082 0.00000 0.83918 0.83918 350 2.25725 0.31155 0.01117 0.15670 0.00001 0.84329 0.84329 355 2.23989 0.26748 0.00945 0.15223 0.00007 0.84770 0.84771 360 2.22014 0.23154 0.00807 0.14798 0.00027 0.85176 0.85180 365 2.19855 0.19970 0.00686 0.14375 0.00090 0.85535 0.85548 370 2.17848 0.17702 0.00601 0.14014 0.00212 0.85775 0.85804 375 2.15371 0.15589 0.00521 0.13594 0.00471 0.85935 0.85999 380 2.13491 0.14273 0.00471 0.13286 0.00778 0.85936 0.86039 385 2.11884 0.13127 0.00428 0.13023 0.01203 0.85773 0.85928 390 2.10417 0.11982 0.00386 0.12783 0.01844 0.85373 0.85605 395 2.08936 0.10896 0.00346 0.12543 0.02742 0.84715 0.85049 400 2.07505 0.09973 0.00313 0.12314 0.03842 0.83844 0.84299 405 2.06227 0.09122 0.00282 0.12111 0.05223 0.82666 0.83265 410 2.05261 0.08406 0.00257 0.11957 0.06716 0.81327 0.82075 415 2.03999 0.07494 0.00226 0.11757 0.09179 0.79064 0.80043 420 2.02940 0.06835 0.00204 0.11592 0.11479 0.76929 0.78104 425 2.01880 0.06269 0.00185 0.11428 0.13906 0.74666 0.76030 430 2.00870 0.05783 0.00169 0.11273 0.16390 0.72337 0.73876 435 1.99920 0.05335 0.00154 0.11127 0.19046 0.69826 0.71532 440 1.99013 0.04895 0.00140 0.10989 0.22016 0.66995 0.68867 445 1.98118 0.04459 0.00126 0.10852 0.25339 0.63809 0.65840 450 1.97212 0.04045 0.00113 0.10715 0.28909 0.60377 0.62546 455 1.96310 0.03675 0.00101 0.10578 0.32494 0.56928 0.59203 460 1.95644 0.03430 0.00094 0.10478 0.35100 0.54422 0.56753 465 1.94774 0.03142 0.00085 0.10347 0.38423 0.51229 0.53607 470 1.94133 0.02949 0.00079 0.10251 0.40816 0.48933 0.51325 475 1.93309 0.02725 0.00072 0.10128 0.43794 0.46077 0.48470 480 1.92714 0.02579 0.00067 0.10039 0.45849 0.44111 0.46490 485 1.92129 0.02449 0.00063 0.09952 0.47767 0.42280 0.44637 490 1.91569 0.02336 0.00060 0.09869 0.49523 0.40608 0.42936 495 1.90853 0.02203 0.00056 0.09763 0.51672 0.38566 0.40850 500 1.90334 0.02114 0.00053 0.09685 0.53173 0.37142 0.39388 505 1.89837 0.02034 0.00050 0.09612 0.54572 0.35816 0.38022 510 1.89355 0.01960 0.00048 0.09540 0.55898 0.34562 0.36727 515 1.89043 0.01914 0.00047 0.09494 0.56746 0.33760 0.35897 520 1.88588 0.01849 0.00045 0.09427 0.57967 0.32607 0.34700 525 1.88146 0.01788 0.00043 0.09361 0.59127 0.31511 0.33561 530 1.87721 0.01731 0.00041 0.09299 0.60231 0.30470 0.32475 535 1.87441 0.01694 0.00040 0.09257 0.60965 0.29778 0.31752 540 1.87039 0.01641 0.00038 0.09198 0.62015 0.28787 0.30717 545 1.86642 0.01592 0.00037 0.09139 0.63024 0.27837 0.29721 550 1.86388 0.01561 0.00036 0.09102 0.63657 0.27241 0.29096 555 1.86010 0.01517 0.00034 0.09046 0.64595 0.26359 0.28168 560 1.85769 0.01488 0.00033 0.09011 0.65191 0.25798 0.27579 565 1.85527 0.01461 0.00032 0.08975 0.65786 0.25239 0.26990 570 1.85178 0.01420 0.00031 0.08923 0.66649 0.24428 0.26135 575 1.84947 0.01393 0.00030 0.08889 0.67232 0.23879 0.25555 580 1.84724 0.01367 0.00030 0.08857 0.67796 0.23348 0.24994 585 1.84394 0.01330 0.00028 0.08808 0.68603 0.22589 0.24192 590 1.84180 0.01307 0.00028 0.08777 0.69114 0.22110 0.23685 595 1.83969 0.01284 0.00027 0.08746 0.69621 0.21634 0.23180 600 1.83761 0.01261 0.00026 0.08715 0.70127 0.21158 0.22676 605 1.83561 0.01239 0.00026 0.08686 0.70615 0.20700 0.22190 610 1.83358 0.01218 0.00025 0.08656 0.71096 0.20248 0.21711 615 1.83162 0.01198 0.00024 0.08627 0.71555 0.19818 0.21254 620 1.82969 0.01178 0.00024 0.08599 0.72010 0.19392 0.20801 625 1.82778 0.01158 0.00023 0.08571 0.72461 0.18969 0.20351 630 1.82593 0.01139 0.00023 0.08544 0.72896 0.18560 0.19917 635 1.82407 0.01120 0.00022 0.08516 0.73331 0.18152 0.19482 640 1.82226 0.01102 0.00022 0.08490 0.73754 0.17756 0.19060 645 1.82048 0.01083 0.00021 0.08464 0.74180 0.17356 0.18634 650 1.81959 0.01073 0.00021 0.08451 0.74396 0.17154 0.18418 655 1.81787 0.01055 0.00020 0.08425 0.74816 0.16758 0.17997 660 1.81617 0.01037 0.00020 0.08401 0.75224 0.16375 0.17589 665 1.81448 0.01020 0.00019 0.08376 0.75615 0.16010 0.17198 670 1.81365 0.01012 0.00019 0.08364 0.75802 0.15834 0.17011 675 1.81201 0.00996 0.00019 0.08340 0.76173 0.15487 0.16641 680 1.81040 0.00980 0.00018 0.08316 0.76540 0.15144 0.16274 685 1.80961 0.00973 0.00018 0.08305 0.76721 0.14975 0.16093 690 1.80804 0.00957 0.00017 0.08282 0.77087 0.14631 0.15726 695 1.80649 0.00940 0.00017 0.08259 0.77454 0.14287 0.15357 700 1.80573 0.00933 0.00017 0.08248 0.77631 0.14121 0.15180 705 1.80422 0.00918 0.00016 0.08226 0.77973 0.13802 0.14839 710 1.80346 0.00911 0.00016 0.08215 0.78137 0.13649 0.14675 715 1.80199 0.00898 0.00016 0.08193 0.78455 0.13352 0.14357 720 1.80127 0.00891 0.00016 0.08183 0.78614 0.13203 0.14198 725 1.79981 0.00876 0.00015 0.08161 0.78954 0.12884 0.13856 730 1.79910 0.00868 0.00015 0.08151 0.79124 0.12725 0.13686 735 1.79840 0.00861 0.00015 0.08141 0.79290 0.12569 0.13519 740 1.79701 0.00847 0.00014 0.08121 0.79611 0.12268 0.13197 745 1.79632 0.00840 0.00014 0.08110 0.79764 0.12126 0.13044 750 1.79497 0.00828 0.00014 0.08091 0.80056 0.11853 0.12752 755 1.79432 0.00822 0.00014 0.08081 0.80198 0.11721 0.12610 760 1.79363 0.00816 0.00013 0.08071 0.80347 0.11582 0.12461 765 1.79296 0.00809 0.00013 0.08062 0.80496 0.11443 0.12312 770 1.79166 0.00796 0.00013 0.08042 0.80788 0.11169 0.12018 775 1.79102 0.00790 0.00013 0.08033 0.80932 0.11035 0.11875 780 1.79037 0.00783 0.00013 0.08024 0.81079 0.10897 0.11726 Wavelength (nm) n_z k_z a_z R_z T_z A_z E_z 100 1.01861 0.45347 0.05696 0.04813 0.00000 0.95187 0.95187 105 1.01871 0.38242 0.04575 0.03473 0.00000 0.96527 0.96527 110 0.98410 0.33365 0.03809 0.02756 0.00000 0.97244 0.97244 115 0.90735 0.34744 0.03796 0.03440 0.00000 0.96560 0.96560 120 0.81225 0.40100 0.04199 0.05691 0.00000 0.94309 0.94309 125 0.77504 0.53071 0.05332 0.09680 0.00000 0.90320 0.90320 130 0.76202 0.65005 0.06283 0.13586 0.00000 0.86414 0.86414 135 0.80005 0.76375 0.07103 0.16302 0.00000 0.83698 0.83698 140 0.83687 0.92457 0.08292 0.20843 0.00000 0.79157 0.79157 145 1.00864 1.04809 0.09078 0.21402 0.00000 0.78598 0.78598 150 1.20776 1.01058 0.08460 0.18055 0.00000 0.81945 0.81945 155 1.27405 0.96797 0.07846 0.16569 0.00000 0.83431 0.83431 160 1.38202 1.01546 0.07970 0.17555 0.00000 0.82445 0.82445 165 1.48017 0.91611 0.06970 0.15304 0.00000 0.84696 0.84696 170 1.48708 0.87534 0.06464 0.14435 0.00000 0.85565 0.85565 175 1.57191 0.85199 0.06115 0.14344 0.00000 0.85656 0.85656 180 1.60165 0.76551 0.05341 0.12890 0.00000 0.87110 0.87110 185 1.62344 0.73024 0.04956 0.12432 0.00000 0.87568 0.87568 190 1.63832 0.67926 0.04492 0.11706 0.00000 0.88294 0.88294 195 1.63117 0.62314 0.04012 0.10760 0.00000 0.89240 0.89240 200 1.59874 0.60067 0.03773 0.10111 0.00000 0.89889 0.89889 205 1.60154 0.59022 0.03614 0.09980 0.00000 0.90020 0.90020 210 1.57905 0.56804 0.03398 0.09434 0.00000 0.90566 0.90566 215 1.55459 0.57998 0.03388 0.09384 0.00000 0.90616 0.90616 220 1.56674 0.60202 0.03436 0.09835 0.00000 0.90165 0.90165 225 1.58535 0.59698 0.03333 0.09929 0.00000 0.90071 0.90071 230 1.58470 0.56614 0.03091 0.09461 0.00000 0.90539 0.90539 235 1.54265 0.57598 0.03078 0.09214 0.00000 0.90786 0.90786 240 1.54602 0.60961 0.03191 0.09772 0.00000 0.90228 0.90228 245 1.54617 0.62550 0.03207 0.10031 0.00000 0.89969 0.89969 250 1.55323 0.66153 0.03321 0.10690 0.00000 0.89310 0.89310 255 1.57622 0.69311 0.03410 0.11415 0.00000 0.88585 0.88585 260 1.61090 0.71367 0.03446 0.12046 0.00000 0.87954 0.87954 265 1.63708 0.72645 0.03441 0.12478 0.00000 0.87522 0.87522 270 1.67829 0.74623 0.03467 0.13156 0.00000 0.86844 0.86844 275 1.71634 0.74869 0.03416 0.13524 0.00000 0.86476 0.86476 280 1.75529 0.75509 0.03383 0.13975 0.00000 0.86025 0.86025 285 1.79622 0.75494 0.03326 0.14351 0.00000 0.85649 0.85649 290 1.84365 0.75330 0.03262 0.14782 0.00000 0.85218 0.85218 295 1.90253 0.73304 0.03120 0.15085 0.00000 0.84915 0.84915 300 1.95173 0.68493 0.02864 0.14974 0.00000 0.85026 0.85026 305 1.96263 0.62728 0.02581 0.14395 0.00000 0.85605 0.85605 310 1.93797 0.59876 0.02424 0.13774 0.00000 0.86226 0.86226 315 1.92999 0.61827 0.02462 0.13908 0.00000 0.86092 0.86092 320 1.96371 0.63648 0.02498 0.14516 0.00000 0.85484 0.85484 325 2.01136 0.62675 0.02423 0.14963 0.00000 0.85037 0.85037 330 2.05298 0.59779 0.02272 0.15149 0.00000 0.84851 0.84851 335 2.08423 0.57636 0.02161 0.15315 0.00000 0.84685 0.84685 340 2.12661 0.53505 0.01975 0.15460 0.00000 0.84540 0.84540 345 2.14895 0.48189 0.01755 0.15296 0.00000 0.84704 0.84704 350 2.15082 0.42167 0.01511 0.14865 0.00000 0.85135 0.85135 355 2.14261 0.37973 0.01342 0.14468 0.00000 0.85532 0.85532 360 2.13125 0.34400 0.01199 0.14089 0.00001 0.85910 0.85910 365 2.11554 0.31274 0.01074 0.13690 0.00002 0.86308 0.86308 370 2.09932 0.29372 0.00997 0.13359 0.00004 0.86637 0.86637 375 2.08372 0.28118 0.00940 0.13073 0.00007 0.86920 0.86921 380 2.07891 0.27337 0.00903 0.12965 0.00010 0.87024 0.87025 385 2.07885 0.26118 0.00852 0.12905 0.00017 0.87077 0.87080 390 2.07705 0.24445 0.00787 0.12802 0.00033 0.87164 0.87169 395 2.07171 0.22846 0.00726 0.12656 0.00061 0.87283 0.87290 400 2.06725 0.21526 0.00675 0.12538 0.00102 0.87360 0.87373 405 2.06576 0.20052 0.00621 0.12459 0.00176 0.87364 0.87386 410 2.06388 0.18555 0.00568 0.12378 0.00299 0.87322 0.87359 415 2.05698 0.16540 0.00500 0.12212 0.00595 0.87193 0.87266 420 2.04823 0.15120 0.00452 0.12042 0.00961 0.86997 0.87111 425 2.03861 0.13988 0.00413 0.11870 0.01415 0.86715 0.86880 430 2.03029 0.13086 0.00382 0.11724 0.01931 0.86344 0.86566 435 2.02387 0.12199 0.00352 0.11609 0.02610 0.85782 0.86077 440 2.01798 0.11177 0.00319 0.11499 0.03646 0.84855 0.85259 445 2.01071 0.10069 0.00284 0.11369 0.05177 0.83454 0.84012 450 2.00171 0.09046 0.00252 0.11217 0.07134 0.81649 0.82392 455 1.99252 0.08196 0.00226 0.11067 0.09299 0.79635 0.80567 460 1.98615 0.07623 0.00208 0.10964 0.11115 0.77921 0.79002 465 1.97823 0.06842 0.00184 0.10836 0.14091 0.75074 0.76382 470 1.97201 0.06214 0.00166 0.10736 0.16977 0.72288 0.73794 475 1.96285 0.05390 0.00142 0.10590 0.21573 0.67837 0.69615 480 1.95531 0.04830 0.00126 0.10473 0.25333 0.64194 0.66155 485 1.94735 0.04342 0.00112 0.10351 0.29137 0.60512 0.62619 490 1.93943 0.03936 0.00101 0.10230 0.32723 0.57047 0.59257 495 1.92915 0.03504 0.00089 0.10075 0.37049 0.52876 0.55165 500 1.92171 0.03240 0.00081 0.09963 0.39978 0.50058 0.52375 505 1.91467 0.03020 0.00075 0.09858 0.42614 0.47529 0.49852 510 1.90796 0.02832 0.00070 0.09758 0.45017 0.45225 0.47539 515 1.90366 0.02720 0.00066 0.09693 0.46511 0.43796 0.46097 520 1.89745 0.02570 0.00062 0.09601 0.48609 0.41790 0.44065 525 1.89153 0.02437 0.00058 0.09513 0.50548 0.39939 0.42181 530 1.88593 0.02320 0.00055 0.09430 0.52331 0.38239 0.40443 535 1.88226 0.02247 0.00053 0.09375 0.53478 0.37147 0.39323 540 1.87704 0.02147 0.00050 0.09298 0.55081 0.35621 0.37753 545 1.87195 0.02055 0.00047 0.09223 0.56608 0.34169 0.36254 550 1.86874 0.01999 0.00046 0.09175 0.57564 0.33261 0.35314 555 1.86399 0.01917 0.00043 0.09105 0.58973 0.31923 0.33927 560 1.86098 0.01867 0.00042 0.09060 0.59853 0.31086 0.33058 565 1.85797 0.01819 0.00040 0.09016 0.60714 0.30270 0.32207 570 1.85367 0.01753 0.00039 0.08952 0.61923 0.29124 0.31013 575 1.85084 0.01711 0.00037 0.08911 0.62713 0.28377 0.30231 580 1.84812 0.01671 0.00036 0.08871 0.63467 0.27663 0.29484 585 1.84413 0.01613 0.00035 0.08812 0.64561 0.26627 0.28399 590 1.84156 0.01577 0.00033 0.08774 0.65261 0.25965 0.27704 595 1.83903 0.01542 0.00032 0.08737 0.65949 0.25314 0.27020 600 1.83655 0.01507 0.00032 0.08700 0.66624 0.24676 0.26348 605 1.83415 0.01475 0.00031 0.08665 0.67264 0.24071 0.25711 610 1.83176 0.01444 0.00030 0.08630 0.67889 0.23481 0.25090 615 1.82945 0.01415 0.00029 0.08596 0.68484 0.22920 0.24498 620 1.82718 0.01385 0.00028 0.08563 0.69078 0.22359 0.23906 625 1.82495 0.01356 0.00027 0.08530 0.69673 0.21797 0.23311 630 1.82279 0.01328 0.00026 0.08498 0.70246 0.21256 0.22740 635 1.82064 0.01300 0.00026 0.08467 0.70807 0.20726 0.22179 640 1.81856 0.01275 0.00025 0.08436 0.71338 0.20226 0.21649 645 1.81650 0.01250 0.00024 0.08406 0.71855 0.19739 0.21132 650 1.81548 0.01238 0.00024 0.08391 0.72112 0.19497 0.20876 655 1.81349 0.01214 0.00023 0.08362 0.72611 0.19027 0.20377 660 1.81154 0.01191 0.00023 0.08333 0.73108 0.18559 0.19880 665 1.80962 0.01167 0.00022 0.08305 0.73599 0.18096 0.19388 670 1.80869 0.01156 0.00022 0.08292 0.73837 0.17871 0.19150 675 1.80682 0.01134 0.00021 0.08264 0.74305 0.17431 0.18681 680 1.80498 0.01113 0.00020 0.08237 0.74758 0.17004 0.18228 685 1.80408 0.01103 0.00020 0.08224 0.74978 0.16798 0.18008 690 1.80230 0.01082 0.00020 0.08198 0.75418 0.16384 0.17567 695 1.80055 0.01062 0.00019 0.08173 0.75853 0.15975 0.17131 700 1.79970 0.01052 0.00019 0.08160 0.76063 0.15777 0.16920 705 1.79800 0.01033 0.00018 0.08135 0.76474 0.15391 0.16509 710 1.79716 0.01024 0.00018 0.08123 0.76674 0.15203 0.16308 715 1.79551 0.01006 0.00018 0.08099 0.77061 0.14840 0.15921 720 1.79471 0.00997 0.00017 0.08087 0.77251 0.14662 0.15731 725 1.79308 0.00979 0.00017 0.08064 0.77645 0.14291 0.15335 730 1.79229 0.00970 0.00017 0.08052 0.77840 0.14108 0.15140 735 1.79152 0.00961 0.00016 0.08041 0.78032 0.13928 0.14947 740 1.78996 0.00943 0.00016 0.08018 0.78414 0.13568 0.14564 745 1.78919 0.00934 0.00016 0.08007 0.78603 0.13391 0.14374 750 1.78768 0.00917 0.00015 0.07985 0.78964 0.13051 0.14011 755 1.78695 0.00909 0.00015 0.07974 0.79136 0.12890 0.13839 760 1.78619 0.00901 0.00015 0.07963 0.79310 0.12727 0.13664 765 1.78546 0.00894 0.00015 0.07952 0.79478 0.12569 0.13496 770 1.78403 0.00879 0.00014 0.07932 0.79803 0.12265 0.13171 775 1.78333 0.00872 0.00014 0.07922 0.79963 0.12115 0.13010 780 1.78262 0.00864 0.00014 0.07911 0.80132 0.11957 0.12841 BAND STRUCTURE ============== The band structure contains 40 k-points. These points will be calculated 40 at a time resulting in 1 tasks. Restarting from 1002:Stage_1/CHGCAR Job completed on Sun 06 April 2025 at 18:16:42 SAST after 33123 s (9:12:03) Entire job completed on Sun 06 April 2025 at 18:16:43 SAST after 33124 s (9:12:04) and running 4 tasks.