./Job.out output for 1002: Bi2WO6_1_001_sp
Status:
finished
[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.