./Job.out output for 1006: Bulk_VBiO4_sp
Status:
finished
[Sun Apr 06 20:14:24 SAST 2025] [MD] [warn] 'Starting MedeA Core 3.7.0'
MedeA version 3.7.0
#-------------------------------------------------------------------------------
# This calculation has 1 stage
#-------------------------------------------------------------------------------
Stage 1: VASP 6
#-------------------------------------------------------------------------------
# Running the calculation
#-------------------------------------------------------------------------------
Stage 1: VASP 6
Sucessfully opened MedeA database from /home/medea/MD/Databases/MedeA.db
VASP 6 CALCULATION PROTOCOL:
============================
1. Single point calculation
2. Total charge density and Bader charge analysis
3. Density of states and optical spectra
4. Band structure (this may require several tasks)
VASP parameters
===============
This is a calculation based on density functional theory and the GGA-PBE exchange-correlation functional for describing the interactions.
Van der Waals interactions are added by means of a forcefield (DFT+D3 approach of S. Grimme with Becke-Johnson-damping).
This is a spin-polarized magnetic calculation using 'normal' precision
and a default planewave cutoff energy of 400.000 eV.
The electronic iterations convergence is 1.00E-08 eV using the Fast (Davidson and RMM-DIIS) algorithm
and reciprocal space projection operators.
The requested k-spacing is 0.35 per Angstrom, which leads to a 5x5x3 mesh.
This corresponds to actual k-spacings of 0.247 x 0.247 x 0.182 per Angstrom.
The k-mesh is forced to have an odd number of points in each direction.
Using Gaussian smearing with a width of 0.05 eV.
Other non-default parameters:
Extrafine augmentation grid for accurate forces is TRUE
Extra input is LPLANE = .TRUE.
NCORE = 8
NPAR = 8
LSCALU = .FALSE.
NSIM = 4
Initial charge density is read in from previous run
Initial wave functions is read in from previous run
(Pseudo, difference,
spin) charge density is TRUE
Number of bands is 480
Use charge density from job 1003Stage_1/
Charge density prefix is Stage_1/
Use wave functions from job 1003Stage_1/
Wave function prefix is Stage_1/
==========================================
Cell parameters:
Parameter Value
---------- ------------
a 5.088187
b 5.088187
c 11.500326
alpha 90.000000
beta 90.000000
gamma 90.000000
Volume 297.739386 Ang^3
Fractional Coordinates:
Atom Coordinates
----- -------- -------- --------
V0 0.5000 0.5000 0.0000
V1 0.5000 0.0000 0.2500
V2 0.0000 0.0000 0.5000
V3 0.0000 0.5000 0.7500
Bi4 0.0000 0.0000 0.0000
Bi5 0.0000 0.5000 0.2500
Bi6 0.5000 0.5000 0.5000
Bi7 0.5000 0.0000 0.7500
O8 0.1415 0.7500 0.4197
O9 0.7500 0.1415 0.1697
O10 0.2500 0.8585 0.1697
O11 0.8585 0.2500 0.4197
O12 0.6415 0.7500 0.3303
O13 0.7500 0.6415 0.0803
O14 0.3585 0.2500 0.3303
O15 0.2500 0.3585 0.0803
O16 0.6415 0.2500 0.9197
O17 0.2500 0.6415 0.6697
O18 0.7500 0.3585 0.6697
O19 0.3585 0.7500 0.9197
O20 0.1415 0.2500 0.8303
O21 0.2500 0.1415 0.5803
O22 0.8585 0.7500 0.8303
O23 0.7500 0.8585 0.5803
Restarting from 1003:Stage_1/CHGCAR
Restarting from 1003:Stage_1/WAVECAR.txt
Using version 4.0 GGA-PBE / PAW potentials:
V sv PAW_PBE V_sv 02Aug2007
Bi d PAW_PBE Bi_d 06Sep2000
O PAW_PBE O 08Apr2002
There are 14 symmetry-unique k-points
The plane wave cutoff is 400.00 eV
VASP energy: -183.598268 eV for V4Bi4O16 cell
Non-dispersive: -177.955308 eV
Van der Waals: -5.642960 eV
Electronic contributions:
Empirical Formula Cell
VBiO4 (VBiO4)4
----------------- -----------------
VASP Energy -45.899567 -183.598268 eV
= -4428.634 -17714.536 kJ/mol
Density: 7.226 Mg/m^3
The pressure given below is exerted by the system according to its volume.
Positive pressure would cause expansion during full geometry optimization.
Pressure: -735.000 MPa
= -7.350 kbar
XX YY ZZ YZ XZ XY
Stress: 687.434 687.434 830.230 -0.000 -0.000 -0.000 MPa
= 6.874 6.874 8.302 -0.000 -0.000 -0.000 kbar
The stress tensor above is imposed on the system, i.e. negative values of diagonal components
would cause expansion of the corresponding lattice parameter upon full geometry optimization.
The pressure and stress include only electronic terms, i.e. the vibrational,
temperature and other terms are not included here.
Analytic Derivatives:
Atom Derivatives fractional Derivatives Cartesian (eV/Ang)
----- -------- -------- -------- -------- -------- --------
V0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
V1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
V2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
V3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
Bi4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
Bi5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
Bi6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
Bi7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
O8 0.0021 0.0013 0.0008 0.0108 0.0064 0.0087 maximum gradient = 0.0153
O9 -0.0013 0.0021 0.0008 -0.0064 0.0108 0.0087
O10 0.0013 -0.0021 0.0008 0.0064 -0.0108 0.0087
O11 -0.0021 -0.0013 0.0008 -0.0108 -0.0064 0.0087
O12 0.0021 0.0013 -0.0008 0.0108 0.0064 -0.0087
O13 -0.0013 0.0021 -0.0008 -0.0064 0.0108 -0.0087
O14 -0.0021 -0.0013 -0.0008 -0.0108 -0.0064 -0.0087
O15 0.0013 -0.0021 -0.0008 0.0064 -0.0108 -0.0087
O16 0.0021 0.0013 0.0008 0.0108 0.0064 0.0087
O17 -0.0013 0.0021 0.0008 -0.0064 0.0108 0.0087
O18 0.0013 -0.0021 0.0008 0.0064 -0.0108 0.0087
O19 -0.0021 -0.0013 0.0008 -0.0108 -0.0064 0.0087
O20 0.0021 0.0013 -0.0008 0.0108 0.0064 -0.0087
O21 -0.0013 0.0021 -0.0008 -0.0064 0.0108 -0.0087
O22 -0.0021 -0.0013 -0.0008 -0.0108 -0.0064 -0.0087
O23 0.0013 -0.0021 -0.0008 0.0064 -0.0108 -0.0087
Atomic partial charges (electron charges):
Atom s p d total
----- -------- -------- -------- --------
V0 2.358 6.520 3.231 12.109
V1 2.358 6.520 3.231 12.109
V2 2.358 6.520 3.231 12.109
V3 2.358 6.520 3.231 12.109
Bi4 1.583 0.706 9.967 12.256
Bi5 1.583 0.706 9.967 12.256
Bi6 1.583 0.706 9.967 12.256
Bi7 1.583 0.706 9.967 12.256
O8 1.278 2.819 0.005 4.103
O9 1.278 2.825 0.005 4.108
O10 1.278 2.825 0.005 4.107
O11 1.278 2.820 0.005 4.103
O12 1.278 2.820 0.005 4.103
O13 1.278 2.825 0.005 4.107
O14 1.278 2.819 0.005 4.103
O15 1.278 2.825 0.005 4.108
O16 1.278 2.819 0.005 4.103
O17 1.278 2.825 0.005 4.108
O18 1.278 2.825 0.005 4.107
O19 1.278 2.820 0.005 4.103
O20 1.278 2.820 0.005 4.103
O21 1.278 2.825 0.005 4.107
O22 1.278 2.819 0.005 4.103
O23 1.278 2.825 0.005 4.108
Total magnetic moment: 0.0000 Bohr magnetons
Atomic partial magnetic moments (Bohr magnetons):
Atom s p d total
----- -------- -------- -------- --------
V0 -0.000 -0.000 -0.000 -0.000
V1 -0.000 -0.000 -0.000 -0.000
V2 -0.000 -0.000 -0.000 -0.000
V3 -0.000 -0.000 -0.000 -0.000
Bi4 0.000 -0.000 0.000 -0.000
Bi5 0.000 -0.000 0.000 -0.000
Bi6 0.000 -0.000 0.000 -0.000
Bi7 0.000 -0.000 0.000 -0.000
O8 0.000 0.000 -0.000 0.000
O9 0.000 0.000 -0.000 0.000
O10 0.000 0.000 -0.000 0.000
O11 0.000 0.000 -0.000 0.000
O12 0.000 0.000 -0.000 0.000
O13 0.000 0.000 -0.000 0.000
O14 0.000 0.000 -0.000 0.000
O15 0.000 0.000 -0.000 0.000
O16 0.000 0.000 -0.000 0.000
O17 0.000 0.000 -0.000 0.000
O18 0.000 0.000 -0.000 0.000
O19 0.000 0.000 -0.000 0.000
O20 0.000 0.000 -0.000 0.000
O21 0.000 0.000 -0.000 0.000
O22 0.000 0.000 -0.000 0.000
O23 0.000 0.000 -0.000 0.000
Analysis of the electronic structure:
The system is a magnetic semiconductor with an indirect gap of 2.129 eV.
The valence band (spin 2, #104) maximum is located near (-0.40 0.20 0.00), at -0.506 eV with respect to the Fermi level.
The conduction band (spin 1, #105) minimum is located near (0.40 0.00 0.00), at 1.624 eV with respect to the Fermi level.
The center of the gap is located at 0.559037 eV with respect to the Fermi level.
The Fermi energy is used as the zero of the energy scale.
TOTAL CHARGE DENSITY AND BADER CHARGE ANALYSIS
=============================================
Fourier grid for calculations, so far: 28 x 28 x 56
Smallest Fourier grid avoiding aliasing: 36 x 36 x 80
Increase the Fourier grid by 0%
Fourier grid for total charge density: 36 x 36 x 80
Restarting from 1006:Stage_1/CHGCAR
Bader valence electron charges, charge transfer (relative to atoms) and Bader volumes:
Atom Valence Charge Volume Distance
charge transfer (Ang^3) (Ang)
----- --------- --------- --------- ---------
V0 10.8728 2.1272 7.4948 0.7652
V1 10.8728 2.1272 7.4948 0.7652
V2 10.8728 2.1272 7.4948 0.7652
V3 10.8728 2.1272 7.4948 0.7652
Bi4 12.8098 2.1902 14.7236 1.1677
Bi5 12.8098 2.1902 14.7236 1.1677
Bi6 12.8098 2.1902 14.7236 1.1677
Bi7 12.8098 2.1902 14.7236 1.1677
O8 7.0816 -1.0816 13.1051 0.7396
O9 7.0841 -1.0841 13.1729 0.7396
O10 7.0738 -1.0738 12.9285 0.7396
O11 7.0764 -1.0764 12.9920 0.7396
O12 7.0853 -1.0853 13.1438 0.7396
O13 7.0879 -1.0879 13.2286 0.7396
O14 7.0726 -1.0726 12.9518 0.7396
O15 7.0698 -1.0698 12.8699 0.7396
O16 7.0744 -1.0744 13.0415 0.7396
O17 7.0736 -1.0736 12.9967 0.7396
O18 7.0842 -1.0842 13.1036 0.7396
O19 7.0836 -1.0836 13.0566 0.7396
O20 7.0772 -1.0772 13.0329 0.7396
O21 7.0773 -1.0773 13.0437 0.7396
O22 7.0806 -1.0806 13.0616 0.7396
O23 7.0805 -1.0805 13.0559 0.7396
Vacuum 0.0069 -0.0069 0.0804
----- --------- --------- ---------
Total 208.0000 0.0000 297.74
DENSITY OF STATES AND OPTICAL SPECTRA
=====================================
The requested k-spacing is 0.35 per Angstrom, which leads to a 5x5x3 mesh for the density of states and optical spectra.
This corresponds to actual k-spacings of 0.247 x 0.247 x 0.182 per Angstrom.
The k-mesh is forced to have an odd number of points in each direction.
Using Gaussian smearing with a width of 0.05 eV.
Projection onto spherical harmonics within spheres of covalent radii is used to derive site- and l-projected density of states and partial charges.
The number of energy grid points for sampling the density of states is set to 3000
The number of bands fo evaluation of density of states and optical spectra is set to 480
The complex shift used to smoothen the real part of the dielectric function is set to 0.1
Restarting from 1006:Stage_1/CHGCAR
There are 14 symmetry-unique k-points
Density: 7.226 Mg/m^3
Atomic partial charges (electron charges):
Atom s p d total
----- -------- -------- -------- --------
V0 2.358 6.519 3.232 12.109
V1 2.358 6.519 3.232 12.109
V2 2.358 6.519 3.232 12.109
V3 2.358 6.519 3.232 12.109
Bi4 1.583 0.706 9.967 12.256
Bi5 1.583 0.706 9.967 12.256
Bi6 1.583 0.706 9.967 12.256
Bi7 1.583 0.706 9.967 12.256
O8 1.278 2.819 0.005 4.103
O9 1.278 2.825 0.005 4.107
O10 1.278 2.825 0.005 4.107
O11 1.278 2.820 0.005 4.103
O12 1.278 2.820 0.005 4.103
O13 1.278 2.825 0.005 4.107
O14 1.278 2.819 0.005 4.103
O15 1.278 2.825 0.005 4.107
O16 1.278 2.819 0.005 4.103
O17 1.278 2.825 0.005 4.107
O18 1.278 2.825 0.005 4.107
O19 1.278 2.820 0.005 4.103
O20 1.278 2.820 0.005 4.103
O21 1.278 2.825 0.005 4.107
O22 1.278 2.819 0.005 4.103
O23 1.278 2.825 0.005 4.107
Total magnetic moment: 0.0000 Bohr magnetons
Atomic partial magnetic moments (Bohr magnetons):
Atom s p d total
----- -------- -------- -------- --------
V0 0.000 0.000 0.000 0.000
V1 0.000 0.000 0.000 0.000
V2 0.000 0.000 0.000 0.000
V3 0.000 0.000 0.000 0.000
Bi4 -0.000 -0.000 -0.000 -0.000
Bi5 -0.000 -0.000 0.000 -0.000
Bi6 -0.000 -0.000 -0.000 -0.000
Bi7 -0.000 -0.000 0.000 -0.000
O8 -0.000 -0.000 0.000 -0.000
O9 -0.000 -0.000 0.000 -0.000
O10 -0.000 -0.000 0.000 -0.000
O11 0.000 -0.000 0.000 -0.000
O12 0.000 -0.000 0.000 -0.000
O13 -0.000 -0.000 0.000 -0.000
O14 -0.000 -0.000 0.000 -0.000
O15 0.000 -0.000 0.000 -0.000
O16 -0.000 -0.000 0.000 -0.000
O17 -0.000 -0.000 0.000 -0.000
O18 -0.000 -0.000 0.000 -0.000
O19 -0.000 -0.000 0.000 -0.000
O20 -0.000 -0.000 0.000 -0.000
O21 -0.000 -0.000 0.000 -0.000
O22 -0.000 -0.000 0.000 -0.000
O23 -0.000 -0.000 0.000 -0.000
Analysis of the electronic structure:
The system is a magnetic semiconductor with an indirect gap of 2.133 eV.
The valence band (spin 1, #104) maximum is located near (-0.40 0.20 0.00), at -0.245 eV with respect to the Fermi level.
The conduction band (spin 1, #105) minimum is located near (0.40 0.00 0.00), at 1.888 eV with respect to the Fermi level.
The center of the gap is located at 0.821726 eV with respect to the Fermi level.
The Fermi energy is used as the zero of the energy scale.
The optical spectra are calculated on a grid of 3000 energy points up to 160.7607 eV.
Wavelength (nm) n_x k_x a_x R_x T_x A_x E_x
100 1.03530 0.61607 0.07737 0.08421 0.00000 0.91579 0.91579
105 1.10094 0.64805 0.07752 0.08900 -0.00000 0.91100 0.91100
110 0.90687 0.59850 0.06834 0.09185 0.00000 0.90815 0.90815
115 0.82582 0.75761 0.08273 0.15465 0.00000 0.84535 0.84535
120 0.73615 0.86956 0.09102 0.21901 0.00000 0.78099 0.78099
125 0.72531 1.09237 0.10980 0.30425 0.00000 0.69575 0.69575
130 0.81132 1.18793 0.11477 0.30835 -0.00000 0.69165 0.69165
135 0.77860 1.24895 0.11615 0.34063 0.00000 0.65937 0.65937
140 0.78282 1.46334 0.13131 0.41139 -0.00000 0.58861 0.58861
145 0.83028 1.56978 0.13603 0.42878 -0.00000 0.57122 0.57122
150 0.91043 1.79979 0.15075 0.47137 0.00000 0.52863 0.52863
155 1.09930 1.91885 0.15551 0.45640 -0.00000 0.54360 0.54360
160 1.19337 1.99281 0.15645 0.45646 0.00000 0.54354 0.54354
165 1.37845 2.08646 0.15889 0.44919 0.00000 0.55081 0.55081
170 1.49868 2.16801 0.16019 0.45222 0.00000 0.54778 0.54778
175 1.68888 2.24930 0.16151 0.45030 0.00000 0.54970 0.54970
180 1.93370 2.22835 0.15537 0.43010 0.00000 0.56990 0.56990
185 2.08908 2.14973 0.14600 0.41002 0.00000 0.58998 0.58998
190 2.22510 2.11135 0.13956 0.40101 -0.00000 0.59899 0.59899
195 2.33220 2.02323 0.13026 0.38614 0.00000 0.61386 0.61386
200 2.42917 1.98086 0.12430 0.38043 -0.00000 0.61957 0.61957
205 2.56213 1.84813 0.11313 0.36361 0.00000 0.63639 0.63639
210 2.56402 1.76060 0.10522 0.35096 0.00000 0.64904 0.64904
215 2.59259 1.66254 0.09710 0.33823 -0.00000 0.66177 0.66177
220 2.54943 1.64146 0.09364 0.33317 0.00000 0.66683 0.66683
225 2.60638 1.67666 0.09352 0.34087 0.00000 0.65913 0.65913
230 2.72003 1.60846 0.08782 0.33762 0.00000 0.66238 0.66238
235 2.69901 1.49604 0.07992 0.32189 0.00000 0.67811 0.67811
240 2.67130 1.50884 0.07897 0.32179 0.00000 0.67821 0.67821
245 2.73236 1.51194 0.07749 0.32603 0.00000 0.67397 0.67397
250 2.77021 1.46852 0.07380 0.32314 0.00000 0.67686 0.67686
255 2.79375 1.43835 0.07085 0.32114 0.00000 0.67886 0.67886
260 2.83295 1.41013 0.06806 0.32064 0.00000 0.67936 0.67936
265 2.86418 1.35992 0.06440 0.31729 0.00000 0.68271 0.68271
270 2.87351 1.31826 0.06135 0.31346 0.00000 0.68654 0.68654
275 2.88489 1.27733 0.05829 0.31000 0.00000 0.69000 0.69000
280 2.87773 1.23484 0.05535 0.30496 0.00000 0.69504 0.69504
285 2.86466 1.21666 0.05354 0.30198 0.00000 0.69802 0.69802
290 2.84996 1.20082 0.05197 0.29908 0.00000 0.70092 0.70092
295 2.82004 1.22277 0.05204 0.29884 0.00000 0.70116 0.70116
300 2.84650 1.29134 0.05402 0.30839 0.00000 0.69161 0.69161
305 2.93613 1.31714 0.05427 0.31829 -0.00000 0.68171 0.68171
310 3.03441 1.26823 0.05133 0.32135 0.00000 0.67865 0.67865
315 3.08171 1.20203 0.04789 0.31915 -0.00000 0.68085 0.68085
320 3.10837 1.13283 0.04442 0.31541 0.00000 0.68459 0.68459
325 3.11010 1.07014 0.04138 0.31033 0.00000 0.68967 0.68967
330 3.08579 1.01596 0.03864 0.30366 0.00000 0.69634 0.69634
335 3.06227 0.99454 0.03728 0.29970 0.00000 0.70030 0.70030
340 3.04763 0.98816 0.03651 0.29777 0.00000 0.70223 0.70223
345 3.04845 0.99209 0.03611 0.29817 0.00000 0.70183 0.70183
350 3.07137 0.99005 0.03550 0.30022 0.00000 0.69978 0.69978
355 3.09772 0.96669 0.03414 0.30097 0.00000 0.69903 0.69903
360 3.11129 0.94236 0.03285 0.30047 0.00000 0.69953 0.69953
365 3.12617 0.91891 0.03162 0.30023 0.00000 0.69977 0.69977
370 3.14264 0.88685 0.03011 0.29961 0.00000 0.70039 0.70039
375 3.15048 0.84441 0.02829 0.29753 0.00000 0.70247 0.70247
380 3.14320 0.80174 0.02650 0.29402 0.00000 0.70598 0.70598
385 3.12602 0.76813 0.02504 0.29011 0.00000 0.70989 0.70989
390 3.10855 0.74485 0.02394 0.28682 0.00000 0.71318 0.71318
395 3.09867 0.72812 0.02314 0.28475 0.00000 0.71525 0.71525
400 3.08590 0.70238 0.02200 0.28185 0.00000 0.71815 0.71815
405 3.06819 0.67928 0.02104 0.27857 0.00000 0.72143 0.72143
410 3.04059 0.66169 0.02025 0.27450 0.00000 0.72550 0.72550
415 3.00914 0.65591 0.01984 0.27066 0.00000 0.72934 0.72934
420 2.98115 0.66209 0.01978 0.26789 0.00000 0.73211 0.73211
425 2.96150 0.67534 0.01993 0.26648 0.00000 0.73352 0.73352
430 2.95011 0.69062 0.02014 0.26616 0.00000 0.73384 0.73384
435 2.94636 0.70123 0.02026 0.26641 0.00000 0.73359 0.73359
440 2.94763 0.71236 0.02032 0.26727 0.00000 0.73273 0.73273
445 2.95117 0.71503 0.02013 0.26784 0.00000 0.73216 0.73216
450 2.95002 0.71003 0.01980 0.26739 0.00000 0.73261 0.73261
455 2.94045 0.70313 0.01942 0.26587 0.00000 0.73413 0.73413
460 2.91118 0.70103 0.01911 0.26247 0.00000 0.73753 0.73753
465 2.88002 0.71477 0.01929 0.25988 0.00000 0.74012 0.74012
470 2.84950 0.74659 0.01994 0.25870 0.00000 0.74130 0.74130
475 2.83066 0.79811 0.02110 0.26053 0.00000 0.73947 0.73947
480 2.83230 0.86151 0.02254 0.26573 0.00000 0.73427 0.73427
485 2.86035 0.92440 0.02394 0.27383 -0.00000 0.72617 0.72617
490 2.90995 0.97477 0.02498 0.28315 -0.00000 0.71685 0.71685
495 2.96972 1.00424 0.02546 0.29156 0.00000 0.70844 0.70844
500 3.02736 1.01411 0.02544 0.29793 0.00000 0.70207 0.70207
505 3.07331 1.01444 0.02517 0.30234 -0.00000 0.69766 0.69766
510 3.09720 1.01504 0.02500 0.30467 -0.00000 0.69533 0.69533
515 3.13013 1.02615 0.02499 0.30869 0.00000 0.69131 0.69131
520 3.17142 1.05237 0.02534 0.31462 0.00000 0.68538 0.68538
525 3.21086 1.07217 0.02563 0.31977 0.00000 0.68023 0.68023
530 3.29904 1.09542 0.02588 0.32945 -0.00000 0.67055 0.67055
535 3.36970 1.09789 0.02575 0.33597 -0.00000 0.66403 0.66403
540 3.44549 1.08323 0.02521 0.34174 0.00000 0.65826 0.65826
545 3.55718 1.02657 0.02361 0.34800 0.00000 0.65200 0.65200
550 3.62145 0.97165 0.02217 0.35047 0.00000 0.64953 0.64953
555 3.67500 0.90448 0.02047 0.35167 -0.00000 0.64833 0.64833
560 3.72869 0.79379 0.01775 0.35127 -0.00000 0.64873 0.64873
565 3.74832 0.71701 0.01591 0.34983 0.00000 0.65017 0.65017
570 3.75572 0.64098 0.01410 0.34762 0.00001 0.65238 0.65238
575 3.75233 0.56941 0.01243 0.34483 0.00001 0.65517 0.65517
580 3.73986 0.50241 0.01087 0.34153 0.00000 0.65847 0.65847
585 3.71986 0.44140 0.00947 0.33786 0.00003 0.66211 0.66212
590 3.69481 0.38815 0.00826 0.33402 0.00016 0.66581 0.66587
595 3.66616 0.34149 0.00720 0.33006 0.00050 0.66943 0.66960
600 3.63548 0.30144 0.00630 0.32609 0.00123 0.67268 0.67308
605 3.60462 0.26814 0.00556 0.32226 0.00261 0.67514 0.67597
610 3.57390 0.23972 0.00493 0.31855 0.00495 0.67650 0.67807
615 3.54406 0.21553 0.00439 0.31499 0.00852 0.67649 0.67915
620 3.51602 0.19546 0.00395 0.31169 0.01331 0.67501 0.67910
625 3.50269 0.18667 0.00375 0.31012 0.01618 0.67369 0.67863
630 3.47609 0.17032 0.00339 0.30701 0.02329 0.66969 0.67667
635 3.45145 0.15650 0.00309 0.30414 0.03169 0.66417 0.67350
640 3.42861 0.14472 0.00283 0.30148 0.04119 0.65733 0.66923
645 3.41721 0.13917 0.00271 0.30015 0.04660 0.65325 0.66657
650 3.39571 0.12922 0.00249 0.29764 0.05810 0.64425 0.66052
655 3.37579 0.12062 0.00230 0.29532 0.07033 0.63435 0.65361
660 3.36637 0.11674 0.00222 0.29422 0.07666 0.62913 0.64989
665 3.34750 0.10930 0.00206 0.29201 0.09038 0.61761 0.64152
670 3.33858 0.10593 0.00199 0.29097 0.09737 0.61167 0.63712
675 3.32169 0.09980 0.00185 0.28898 0.11151 0.59950 0.62796
680 3.31369 0.09701 0.00179 0.28804 0.11863 0.59333 0.62324
685 3.29757 0.09157 0.00167 0.28614 0.13374 0.58012 0.61298
690 3.28993 0.08909 0.00162 0.28524 0.14127 0.57349 0.60775
695 3.27542 0.08452 0.00152 0.28353 0.15623 0.56024 0.59716
700 3.26852 0.08242 0.00148 0.28271 0.16364 0.55365 0.59182
705 3.25456 0.07830 0.00139 0.28105 0.17917 0.53978 0.58043
710 3.24792 0.07640 0.00135 0.28027 0.18681 0.53293 0.57473
715 3.24150 0.07460 0.00131 0.27950 0.19436 0.52614 0.56904
720 3.22927 0.07125 0.00124 0.27804 0.20916 0.51279 0.55772
725 3.22306 0.06960 0.00120 0.27730 0.21689 0.50581 0.55172
730 3.21705 0.06803 0.00117 0.27658 0.22449 0.49893 0.54577
735 3.20558 0.06510 0.00111 0.27521 0.23934 0.48545 0.53398
740 3.20011 0.06374 0.00108 0.27456 0.24658 0.47886 0.52815
745 3.19479 0.06243 0.00105 0.27392 0.25372 0.47236 0.52236
750 3.18929 0.06110 0.00102 0.27326 0.26119 0.46556 0.51626
755 3.17878 0.05861 0.00097 0.27199 0.27571 0.45230 0.50425
760 3.17377 0.05745 0.00095 0.27139 0.28275 0.44586 0.49836
765 3.16892 0.05634 0.00092 0.27080 0.28963 0.43956 0.49255
770 3.16423 0.05529 0.00090 0.27024 0.29636 0.43341 0.48683
775 3.15939 0.05422 0.00088 0.26965 0.30336 0.42698 0.48083
780 3.15015 0.05221 0.00084 0.26853 0.31693 0.41454 0.46908
Wavelength (nm) n_z k_z a_z R_z T_z A_z E_z
100 0.91430 0.67037 0.08419 0.11102 0.00000 0.88898 0.88898
105 0.94692 0.75956 0.09086 0.13274 -0.00000 0.86726 0.86726
110 0.81490 0.64066 0.07315 0.12006 0.00000 0.87994 0.87994
115 0.62113 0.89772 0.09804 0.27649 0.00000 0.72351 0.72351
120 0.59926 1.09492 0.11461 0.36190 -0.00000 0.63810 0.63810
125 0.68516 1.41338 0.14206 0.43345 0.00000 0.56655 0.56655
130 0.87925 1.56924 0.15162 0.41326 0.00000 0.58674 0.58674
135 1.02511 1.57164 0.14616 0.37599 0.00000 0.62401 0.62401
140 1.02121 1.64784 0.14787 0.39935 0.00000 0.60065 0.60065
145 1.02938 1.80899 0.15676 0.44289 -0.00000 0.55711 0.55711
150 1.16540 1.95795 0.16400 0.45303 0.00000 0.54697 0.54697
155 1.36124 2.17679 0.17641 0.47207 -0.00000 0.52793 0.52793
160 1.60911 2.26910 0.17814 0.46166 0.00000 0.53834 0.53834
165 1.97886 2.29899 0.17508 0.44096 0.00000 0.55904 0.55904
170 2.34690 2.18555 0.16149 0.41248 0.00000 0.58752 0.58752
175 2.49200 1.78244 0.12799 0.35151 0.00000 0.64849 0.64849
180 2.32603 1.59408 0.11114 0.31605 0.00000 0.68395 0.68395
185 2.21127 1.55571 0.10565 0.30531 0.00000 0.69469 0.69469
190 2.20979 1.74132 0.11510 0.33715 -0.00000 0.66285 0.66285
195 2.37919 1.80612 0.11628 0.35176 0.00000 0.64824 0.64824
200 2.57760 1.76087 0.11050 0.35155 -0.00000 0.64845 0.64845
205 2.67933 1.63123 0.09985 0.33837 0.00000 0.66163 0.66163
210 2.73775 1.53729 0.09187 0.32956 0.00000 0.67044 0.67044
215 2.77397 1.43370 0.08373 0.31920 -0.00000 0.68080 0.68080
220 2.81725 1.35774 0.07746 0.31349 0.00000 0.68651 0.68651
225 2.84742 1.25668 0.07010 0.30474 0.00000 0.69526 0.69526
230 2.84227 1.14793 0.06268 0.29300 0.00000 0.70700 0.70700
235 2.80291 1.05722 0.05648 0.28037 0.00000 0.71963 0.71963
240 2.74333 0.99017 0.05182 0.26810 0.00000 0.73190 0.73190
245 2.66441 0.97940 0.05019 0.25922 0.00000 0.74078 0.74078
250 2.63833 1.00225 0.05037 0.25900 0.00000 0.74100 0.74100
255 2.63583 0.99931 0.04922 0.25845 0.00000 0.74155 0.74155
260 2.60919 0.99304 0.04793 0.25518 0.00000 0.74482 0.74482
265 2.59689 1.02827 0.04870 0.25777 0.00000 0.74223 0.74223
270 2.63451 1.03983 0.04840 0.26261 0.00000 0.73739 0.73739
275 2.64564 1.00144 0.04570 0.25963 0.00000 0.74037 0.74037
280 2.61149 0.98927 0.04434 0.25500 0.00000 0.74500 0.74500
285 2.58527 1.03330 0.04547 0.25721 0.00000 0.74279 0.74279
290 2.62101 1.07824 0.04667 0.26553 0.00000 0.73447 0.73447
295 2.66949 1.06970 0.04552 0.26911 0.00000 0.73089 0.73089
300 2.67254 1.04608 0.04376 0.26689 0.00000 0.73311 0.73311
305 2.65904 1.05671 0.04354 0.26674 0.00000 0.73326 0.73326
310 2.66277 1.10029 0.04453 0.27180 -0.00000 0.72820 0.72820
315 2.70679 1.14823 0.04575 0.28100 0.00000 0.71900 0.71900
320 2.78425 1.15811 0.04541 0.28890 -0.00000 0.71110 0.71110
325 2.83312 1.12959 0.04367 0.29034 0.00000 0.70966 0.70966
330 2.84860 1.10576 0.04205 0.28938 0.00000 0.71062 0.71062
335 2.86970 1.12155 0.04204 0.29285 0.00000 0.70715 0.70715
340 2.93270 1.12940 0.04173 0.29931 0.00000 0.70069 0.70069
345 2.99871 1.09015 0.03968 0.30174 0.00000 0.69826 0.69826
350 3.02652 1.02988 0.03693 0.29915 0.00000 0.70085 0.70085
355 3.01943 0.98701 0.03486 0.29494 0.00000 0.70506 0.70506
360 3.00688 0.97807 0.03410 0.29299 -0.00000 0.70701 0.70701
365 3.00481 0.99034 0.03408 0.29379 0.00000 0.70621 0.70621
370 3.02544 1.01396 0.03443 0.29773 -0.00000 0.70227 0.70227
375 3.07124 1.03175 0.03457 0.30355 0.00000 0.69645 0.69645
380 3.13164 1.02980 0.03403 0.30911 -0.00000 0.69089 0.69089
385 3.19162 1.00867 0.03288 0.31315 0.00000 0.68685 0.68685
390 3.24597 0.97653 0.03139 0.31599 0.00000 0.68401 0.68401
395 3.28654 0.94705 0.03010 0.31784 -0.00000 0.68216 0.68216
400 3.33810 0.90533 0.02836 0.32010 0.00000 0.67990 0.67990
405 3.38072 0.86431 0.02677 0.32174 0.00000 0.67826 0.67826
410 3.42132 0.81143 0.02483 0.32273 -0.00000 0.67727 0.67727
415 3.45353 0.74902 0.02265 0.32267 0.00000 0.67733 0.67733
420 3.47403 0.68146 0.02036 0.32152 0.00000 0.67848 0.67848
425 3.48321 0.61239 0.01808 0.31949 -0.00000 0.68051 0.68051
430 3.48393 0.54531 0.01590 0.31697 0.00000 0.68302 0.68302
435 3.47975 0.49619 0.01433 0.31482 0.00000 0.68518 0.68518
440 3.46619 0.43045 0.01228 0.31132 0.00000 0.68868 0.68868
445 3.44265 0.36935 0.01040 0.30709 0.00002 0.69289 0.69290
450 3.41909 0.32931 0.00918 0.30353 0.00007 0.69640 0.69642
455 3.39382 0.29532 0.00816 0.29999 0.00020 0.69981 0.69987
460 3.36082 0.25776 0.00702 0.29554 0.00063 0.70383 0.70401
465 3.33746 0.23280 0.00628 0.29245 0.00131 0.70624 0.70662
470 3.31509 0.20950 0.00560 0.28952 0.00262 0.70786 0.70862
475 3.29224 0.18722 0.00495 0.28656 0.00508 0.70836 0.70981
480 3.26881 0.16663 0.00436 0.28357 0.00916 0.70727 0.70984
485 3.24461 0.14824 0.00384 0.28052 0.01549 0.70399 0.70826
490 3.22043 0.13253 0.00340 0.27751 0.02422 0.69828 0.70483
495 3.19652 0.11908 0.00302 0.27455 0.03545 0.69000 0.69938
500 3.17360 0.10784 0.00270 0.27172 0.04872 0.67956 0.69214
505 3.15145 0.09836 0.00244 0.26898 0.06369 0.66732 0.68334
510 3.13734 0.09296 0.00229 0.26724 0.07424 0.65852 0.67685
515 3.11722 0.08603 0.00210 0.26476 0.09045 0.64479 0.66650
520 3.09822 0.08017 0.00193 0.26241 0.10696 0.63064 0.65558
525 3.08647 0.07682 0.00184 0.26095 0.11780 0.62125 0.64821
530 3.06940 0.07219 0.00171 0.25883 0.13459 0.60657 0.63649
535 3.05885 0.06940 0.00163 0.25752 0.14583 0.59665 0.62843
540 3.04864 0.06669 0.00155 0.25624 0.15756 0.58619 0.61984
545 3.03396 0.06275 0.00144 0.25441 0.17612 0.56948 0.60589
550 3.02472 0.06025 0.00137 0.25325 0.18882 0.55793 0.59610
555 3.01540 0.05775 0.00131 0.25208 0.20238 0.54554 0.58548
560 3.00207 0.05427 0.00121 0.25040 0.22272 0.52688 0.56923
565 2.99338 0.05211 0.00116 0.24930 0.23630 0.51440 0.55821
570 2.98481 0.05009 0.00110 0.24822 0.24975 0.50203 0.54715
575 2.97658 0.04824 0.00105 0.24718 0.26272 0.49010 0.53637
580 2.96850 0.04652 0.00101 0.24615 0.27549 0.47836 0.52565
585 2.96058 0.04490 0.00096 0.24515 0.28801 0.46685 0.51502
590 2.95301 0.04343 0.00092 0.24418 0.29998 0.45584 0.50476
595 2.94558 0.04204 0.00089 0.24324 0.31173 0.44504 0.49459
600 2.93829 0.04073 0.00085 0.24231 0.32325 0.43445 0.48453
605 2.93134 0.03952 0.00082 0.24142 0.33427 0.42431 0.47482
610 2.92450 0.03837 0.00079 0.24055 0.34514 0.41432 0.46517
615 2.91780 0.03727 0.00076 0.23969 0.35584 0.40447 0.45558
620 2.91139 0.03625 0.00073 0.23887 0.36611 0.39502 0.44630
625 2.90829 0.03576 0.00072 0.23847 0.37110 0.39043 0.44177
630 2.90197 0.03478 0.00069 0.23766 0.38130 0.38104 0.43245
635 2.89593 0.03387 0.00067 0.23688 0.39110 0.37202 0.42343
640 2.89014 0.03301 0.00065 0.23613 0.40052 0.36335 0.41469
645 2.88717 0.03257 0.00063 0.23575 0.40536 0.35889 0.41018
650 2.88143 0.03175 0.00061 0.23501 0.41475 0.35024 0.40138
655 2.87594 0.03097 0.00059 0.23430 0.42378 0.34192 0.39287
660 2.87328 0.03059 0.00058 0.23396 0.42816 0.33788 0.38871
665 2.86783 0.02984 0.00056 0.23325 0.43716 0.32959 0.38015
670 2.86520 0.02948 0.00055 0.23291 0.44152 0.32557 0.37597
675 2.86009 0.02878 0.00053 0.23225 0.44999 0.31776 0.36783
680 2.85762 0.02845 0.00053 0.23193 0.45410 0.31397 0.36386
685 2.85255 0.02777 0.00051 0.23127 0.46259 0.30614 0.35564
690 2.85009 0.02745 0.00050 0.23095 0.46671 0.30234 0.35163
695 2.84533 0.02682 0.00048 0.23033 0.47470 0.29496 0.34381
700 2.84303 0.02652 0.00048 0.23003 0.47859 0.29138 0.33999
705 2.83828 0.02591 0.00046 0.22941 0.48659 0.28399 0.33210
710 2.83598 0.02561 0.00045 0.22911 0.49048 0.28041 0.32826
715 2.83373 0.02533 0.00044 0.22882 0.49428 0.27690 0.32449
720 2.82938 0.02478 0.00043 0.22825 0.50165 0.27010 0.31715
725 2.82714 0.02449 0.00042 0.22796 0.50546 0.26658 0.31335
730 2.82495 0.02422 0.00042 0.22767 0.50919 0.26314 0.30961
735 2.82071 0.02369 0.00040 0.22712 0.51643 0.25645 0.30233
740 2.81865 0.02343 0.00040 0.22685 0.51995 0.25320 0.29878
745 2.81664 0.02318 0.00039 0.22658 0.52341 0.25001 0.29529
750 2.81453 0.02292 0.00038 0.22631 0.52702 0.24667 0.29163
755 2.81046 0.02242 0.00037 0.22577 0.53404 0.24019 0.28449
760 2.80849 0.02218 0.00037 0.22552 0.53744 0.23705 0.28103
765 2.80656 0.02194 0.00036 0.22526 0.54076 0.23398 0.27763
770 2.80469 0.02171 0.00035 0.22502 0.54399 0.23099 0.27432
775 2.80273 0.02148 0.00035 0.22476 0.54736 0.22788 0.27086
780 2.79896 0.02102 0.00034 0.22426 0.55387 0.22187 0.26416
BAND STRUCTURE
==============
The band structure contains 40 k-points.
These points will be calculated 40 at a time resulting in 1 tasks.
Restarting from 1006:Stage_1/CHGCAR
Job completed on Sun 06 April 2025 at 21:14:42 SAST after 3607 s (1:00:07)
Entire job completed on Sun 06 April 2025 at 21:14:43 SAST after 3609 s (1:00:09)
and running 4 tasks.