./Job.out output for 1010: TiO2_Ana_sp
Status:
finished
[Tue Apr 08 18:43:05 SAST 2025] [MD] [warn] 'Starting MedeA Core 3.7.0'
MedeA version 3.7.0
#-------------------------------------------------------------------------------
# This calculation has 1 stage
#-------------------------------------------------------------------------------
Stage 1: VASP 5.4
#-------------------------------------------------------------------------------
# Running the calculation
#-------------------------------------------------------------------------------
Stage 1: VASP 5.4
Sucessfully opened MedeA database from /home/medea/MD/Databases/MedeA.db
VASP 5.4 CALCULATION PROTOCOL:
==============================
1. 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 user-defined planewave cutoff energy of 550.000 eV.
The electronic iterations convergence is 1.00E-05 eV using the Fast (Davidson and RMM-DIIS) algorithm
and reciprocal space projection operators.
Explicit k-mesh of 5x5x5 used
This corresponds to actual k-spacings of 0.165 x 0.165 x 0.131 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
Use charge density from job 829Stage_1/
Charge density prefix is Stage_1/
Use wave functions from job 829Stage_1/
Wave function prefix is Stage_1/
==========================================
Cell parameters:
Parameter Value
---------- ------------
a 7.622858
b 7.622858
c 9.571029
alpha 90.000000
beta 90.000000
gamma 90.000000
Volume 556.153024 Ang^3
Fractional Coordinates:
Atom Coordinates
----- -------- -------- --------
Ti1 0.2500 0.2500 0.5000
Ti2 0.2500 0.0000 0.7500
Ti3 0.0000 0.0000 0.0000
Ti4 0.0000 0.2500 0.2500
O5 0.0000 0.2500 0.4585
O6 0.2500 0.2500 0.7085
O7 0.2500 0.0000 0.5415
O8 0.0000 0.0000 0.7915
O9 0.2500 0.0000 0.9585
O10 0.0000 0.0000 0.2085
O11 0.0000 0.2500 0.0415
O12 0.2500 0.2500 0.2915
Ti13 0.7500 0.2500 0.5000
Ti14 0.7500 0.0000 0.7500
Ti15 0.5000 0.0000 0.0000
Ti16 0.5000 0.2500 0.2500
O17 0.5000 0.2500 0.4585
O18 0.7500 0.2500 0.7085
O19 0.7500 0.0000 0.5415
O20 0.5000 0.0000 0.7915
O21 0.7500 0.0000 0.9585
O22 0.5000 0.0000 0.2085
O23 0.5000 0.2500 0.0415
O24 0.7500 0.2500 0.2915
Ti25 0.2500 0.7500 0.5000
Ti26 0.2500 0.5000 0.7500
Ti27 0.0000 0.5000 0.0000
Ti28 0.0000 0.7500 0.2500
O29 0.0000 0.7500 0.4585
O30 0.2500 0.7500 0.7085
O31 0.2500 0.5000 0.5415
O32 0.0000 0.5000 0.7915
O33 0.2500 0.5000 0.9585
O34 0.0000 0.5000 0.2085
O35 0.0000 0.7500 0.0415
O36 0.2500 0.7500 0.2915
Ti37 0.7500 0.7500 0.5000
Ti38 0.7500 0.5000 0.7500
Ti39 0.5000 0.5000 0.0000
Ti40 0.5000 0.7500 0.2500
O41 0.5000 0.7500 0.4585
O42 0.7500 0.7500 0.7085
O43 0.7500 0.5000 0.5415
O44 0.5000 0.5000 0.7915
O45 0.7500 0.5000 0.9585
O46 0.5000 0.5000 0.2085
O47 0.5000 0.7500 0.0415
O48 0.7500 0.7500 0.2915
Restarting from 829:Stage_1/CHGCAR
Restarting from 829:Stage_1/WAVECAR.txt
Using version 4.0 GGA-PBE / PAW potentials:
Ti sv PAW_PBE Ti_sv 26Sep2005
O PAW_PBE O 08Apr2002
There are 18 symmetry-unique k-points
The plane wave cutoff is 550.00 eV
stdout
=========================================================
=========================================================
!!!! WARNING MESSAGES !!!!
=========================================================
WARNING: The convergence criterion for the electronic energy is not met after 60 iterations!
Whether the electronic energy is sufficiently converged can be assessed from VASP.out or OSZICAR.out.
=========================================================
=========================================================
VASP energy: -147.070325 eV for Ti16O32 cell
Non-dispersive: -136.461505 eV
Van der Waals: -10.608820 eV
Electronic contributions:
Empirical Formula Cell
TiO2 (TiO2)16
----------------- -----------------
VASP Energy -9.191895 -147.070325 eV
= -886.883 -14190.126 kJ/mol
Density: 3.816 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: -3.139 GPa
= -31.390 kbar
XX YY ZZ YZ XZ XY
Stress: 2.720 2.720 3.977 -0.000 -0.000 -0.000 GPa
= 27.201 27.201 39.770 -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)
----- -------- -------- -------- -------- -------- --------
Ti1 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000
Ti2 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000
Ti3 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000
Ti4 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000
O5 0.0000 0.0000 -0.0080 0.0000 0.0000 -0.0764 maximum gradient = 0.0764
O6 0.0000 0.0000 -0.0080 0.0000 0.0000 -0.0764
O7 0.0000 0.0000 0.0080 0.0000 0.0000 0.0764
O8 0.0000 0.0000 0.0080 0.0000 -0.0000 0.0764
O9 0.0000 0.0000 -0.0080 -0.0000 0.0000 -0.0764
O10 0.0000 0.0000 -0.0080 0.0000 0.0000 -0.0764
O11 0.0000 0.0000 0.0080 -0.0000 0.0000 0.0764
O12 0.0000 0.0000 0.0080 0.0000 0.0000 0.0764
Ti13 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000
Ti14 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000
Ti15 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000
Ti16 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000
O17 0.0000 0.0000 -0.0080 0.0000 0.0000 -0.0764
O18 0.0000 0.0000 -0.0080 -0.0000 0.0000 -0.0764
O19 0.0000 0.0000 0.0080 -0.0000 0.0000 0.0764
O20 0.0000 0.0000 0.0080 -0.0000 0.0000 0.0764
O21 0.0000 0.0000 -0.0080 0.0000 0.0000 -0.0764
O22 0.0000 0.0000 -0.0080 0.0000 0.0000 -0.0764
O23 0.0000 0.0000 0.0080 -0.0000 -0.0000 0.0764
O24 0.0000 0.0000 0.0080 0.0000 -0.0000 0.0764
Ti25 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000
Ti26 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000
Ti27 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000
Ti28 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000
O29 0.0000 0.0000 -0.0080 0.0000 -0.0000 -0.0764
O30 0.0000 0.0000 -0.0080 0.0000 0.0000 -0.0764
O31 0.0000 0.0000 0.0080 0.0000 0.0000 0.0764
O32 0.0000 0.0000 0.0080 0.0000 -0.0000 0.0764
O33 0.0000 0.0000 -0.0080 0.0000 0.0000 -0.0764
O34 0.0000 0.0000 -0.0080 0.0000 -0.0000 -0.0764
O35 0.0000 0.0000 0.0080 -0.0000 0.0000 0.0764
O36 0.0000 0.0000 0.0080 -0.0000 -0.0000 0.0764
Ti37 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000
Ti38 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000
Ti39 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000
Ti40 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000
O41 0.0000 0.0000 -0.0080 -0.0000 -0.0000 -0.0764
O42 0.0000 0.0000 -0.0080 0.0000 0.0000 -0.0764
O43 0.0000 0.0000 0.0080 -0.0000 -0.0000 0.0764
O44 0.0000 0.0000 0.0080 -0.0000 0.0000 0.0764
O45 0.0000 0.0000 -0.0080 0.0000 -0.0000 -0.0764
O46 0.0000 0.0000 -0.0080 -0.0000 -0.0000 -0.0764
O47 0.0000 0.0000 0.0080 -0.0000 0.0000 0.0764
O48 0.0000 0.0000 0.0080 0.0000 0.0000 0.0764
Atomic partial charges (electron charges):
Atom s p d total
----- -------- -------- -------- --------
Ti1 1.943 6.569 2.456 10.968
Ti2 2.007 6.569 2.456 11.032
Ti3 2.252 6.569 2.456 11.278
Ti4 1.963 6.569 2.456 10.989
O5 1.263 2.851 0.004 4.118
O6 1.262 2.850 0.004 4.116
O7 1.262 2.850 0.004 4.116
O8 1.263 2.851 0.004 4.118
O9 1.263 2.851 0.004 4.118
O10 1.262 2.850 0.004 4.116
O11 1.262 2.850 0.004 4.116
O12 1.263 2.851 0.004 4.118
Ti13 1.973 6.569 2.456 10.998
Ti14 1.900 6.569 2.456 10.925
Ti15 1.953 6.569 2.456 10.978
Ti16 1.957 6.569 2.456 10.982
O17 1.263 2.851 0.004 4.118
O18 1.262 2.850 0.004 4.116
O19 1.262 2.850 0.004 4.116
O20 1.263 2.851 0.004 4.118
O21 1.263 2.851 0.004 4.118
O22 1.262 2.850 0.004 4.116
O23 1.262 2.850 0.004 4.116
O24 1.263 2.851 0.004 4.118
Ti25 1.983 6.569 2.456 11.008
Ti26 2.005 6.569 2.456 11.030
Ti27 1.878 6.569 2.456 10.903
Ti28 1.903 6.569 2.456 10.928
O29 1.263 2.851 0.004 4.118
O30 1.262 2.850 0.004 4.116
O31 1.262 2.850 0.004 4.116
O32 1.263 2.851 0.004 4.118
O33 1.263 2.851 0.004 4.118
O34 1.262 2.850 0.004 4.116
O35 1.262 2.850 0.004 4.116
O36 1.263 2.851 0.004 4.118
Ti37 1.928 6.569 2.456 10.953
Ti38 2.005 6.569 2.456 11.030
Ti39 1.961 6.569 2.456 10.986
Ti40 1.893 6.569 2.456 10.919
O41 1.263 2.851 0.004 4.118
O42 1.262 2.850 0.004 4.116
O43 1.262 2.850 0.004 4.116
O44 1.263 2.851 0.004 4.118
O45 1.263 2.851 0.004 4.118
O46 1.262 2.850 0.004 4.116
O47 1.262 2.850 0.004 4.116
O48 1.263 2.851 0.004 4.118
Total magnetic moment: 3.5220 Bohr magnetons
Atomic partial magnetic moments (Bohr magnetons):
Atom s p d total
----- -------- -------- -------- --------
Ti1 0.030 0.003 0.238 0.271
Ti2 0.045 0.003 0.238 0.286
Ti3 0.006 0.003 0.238 0.246
Ti4 -0.076 0.003 0.238 0.165
O5 -0.000 -0.013 0.000 -0.013
O6 -0.000 -0.013 0.000 -0.013
O7 -0.000 -0.013 0.000 -0.013
O8 -0.000 -0.013 0.000 -0.013
O9 -0.000 -0.013 0.000 -0.013
O10 -0.000 -0.013 0.000 -0.013
O11 -0.000 -0.013 0.000 -0.013
O12 -0.000 -0.013 0.000 -0.013
Ti13 0.010 0.003 0.238 0.251
Ti14 -0.020 0.003 0.238 0.221
Ti15 0.016 0.003 0.238 0.257
Ti16 0.013 0.003 0.238 0.253
O17 -0.000 -0.013 0.000 -0.013
O18 -0.000 -0.013 0.000 -0.013
O19 -0.000 -0.013 0.000 -0.013
O20 -0.000 -0.013 0.000 -0.013
O21 -0.000 -0.013 0.000 -0.013
O22 -0.000 -0.013 0.000 -0.013
O23 -0.000 -0.013 0.000 -0.013
O24 -0.000 -0.013 0.000 -0.013
Ti25 0.020 0.003 0.238 0.261
Ti26 -0.039 0.003 0.238 0.202
Ti27 -0.005 0.003 0.238 0.236
Ti28 0.002 0.003 0.238 0.243
O29 -0.000 -0.013 0.000 -0.013
O30 -0.000 -0.013 0.000 -0.013
O31 -0.000 -0.013 0.000 -0.013
O32 -0.000 -0.013 0.000 -0.013
O33 -0.000 -0.013 0.000 -0.013
O34 -0.000 -0.013 0.000 -0.013
O35 -0.000 -0.013 0.000 -0.013
O36 -0.000 -0.013 0.000 -0.013
Ti37 0.012 0.003 0.238 0.253
Ti38 -0.054 0.003 0.238 0.187
Ti39 -0.010 0.003 0.238 0.231
Ti40 -0.017 0.003 0.238 0.223
O41 -0.000 -0.013 0.000 -0.013
O42 -0.000 -0.013 0.000 -0.013
O43 -0.000 -0.013 0.000 -0.013
O44 -0.000 -0.013 0.000 -0.013
O45 -0.000 -0.013 0.000 -0.013
O46 -0.000 -0.013 0.000 -0.013
O47 -0.000 -0.013 0.000 -0.013
O48 -0.000 -0.013 0.000 -0.013
Analysis of the electronic structure:
The system is a magnetic metal. The Fermi energy is located in the band interval (#190 - #205)
spanning the energy interval (-0.285:0.203)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: 48 x 48 x 56
Smallest Fourier grid avoiding aliasing: 60 x 60 x 80
Increase the Fourier grid by 0%
Fourier grid for total charge density: 60 x 60 x 80
Restarting from 1010: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)
----- --------- --------- --------- ---------
Ti1 9.7889 2.2111 7.4907 0.8973
Ti2 9.7880 2.2120 7.4868 0.8973
Ti3 9.7861 2.2139 7.4337 0.8973
Ti4 9.7887 2.2113 7.4863 0.8973
O5 7.1070 -1.1070 13.7496 0.8922
O6 7.1071 -1.1071 13.7498 0.8922
O7 7.1071 -1.1071 13.7440 0.8922
O8 7.1065 -1.1065 13.6318 0.8922
O9 7.1099 -1.1099 13.6588 0.8922
O10 7.1059 -1.1059 13.6356 0.8922
O11 7.1102 -1.1102 13.6673 0.8922
O12 7.1079 -1.1079 13.7496 0.8922
Ti13 9.7892 2.2108 7.4924 0.8973
Ti14 9.7881 2.2119 7.4875 0.8973
Ti15 9.7867 2.2133 7.4895 0.8973
Ti16 9.7889 2.2111 7.4895 0.8973
O17 7.1052 -1.1052 13.7298 0.8922
O18 7.1046 -1.1046 13.5340 0.8922
O19 7.1015 -1.1015 13.5048 0.8922
O20 7.1031 -1.1031 13.6161 0.8922
O21 7.1096 -1.1096 13.6576 0.8922
O22 7.1035 -1.1035 13.6257 0.8922
O23 7.1055 -1.1055 13.6405 0.8922
O24 7.1074 -1.1074 13.7484 0.8922
Ti25 9.7893 2.2107 7.4900 0.8973
Ti26 9.7883 2.2117 7.4885 0.8973
Ti27 9.7866 2.2134 7.4875 0.8973
Ti28 9.7882 2.2118 7.4890 0.8973
O29 7.1041 -1.1041 13.5309 0.8922
O30 7.1089 -1.1089 13.7648 0.8922
O31 7.1059 -1.1059 13.7266 0.8922
O32 7.1064 -1.1064 13.6436 0.8922
O33 7.1036 -1.1036 13.6175 0.8922
O34 7.1036 -1.1036 13.6146 0.8922
O35 7.1097 -1.1097 13.6663 0.8922
O36 7.1012 -1.1012 13.5036 0.8922
Ti37 9.7891 2.2109 7.4936 0.8973
Ti38 9.7891 2.2109 7.4863 0.8973
Ti39 9.7883 2.2117 7.4883 0.8973
Ti40 9.7891 2.2109 7.4895 0.8973
O41 7.1042 -1.1042 13.5333 0.8922
O42 7.1045 -1.1045 13.5335 0.8922
O43 7.1022 -1.1022 13.5080 0.8922
O44 7.1067 -1.1067 13.6451 0.8922
O45 7.1041 -1.1041 13.6187 0.8922
O46 7.1036 -1.1036 13.6151 0.8922
O47 7.1063 -1.1063 13.6482 0.8922
O48 7.1009 -1.1009 13.5017 0.8922
Vacuum 0.0093 -0.0093 0.0688
----- --------- --------- ---------
Total 384.0000 0.0000 556.15
DENSITY OF STATES AND OPTICAL SPECTRA
=====================================
Explicit k-mesh of 5x5x5 used for the density of states and optical spectra
This corresponds to actual k-spacings of 0.165 x 0.165 x 0.131 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 2000
The complex shift used to smoothen the real part of the dielectric function is set to 0.1
Restarting from 1010:Stage_1/CHGCAR
There are 63 symmetry-unique k-points
Density: 3.816 Mg/m^3
Atomic partial charges (electron charges):
Atom s p d total
----- -------- -------- -------- --------
Ti1 2.269 6.567 2.188 11.024
Ti2 2.269 6.567 2.188 11.024
Ti3 2.269 6.567 2.188 11.024
Ti4 2.269 6.567 2.188 11.024
O5 1.262 2.845 0.003 4.111
O6 1.262 2.845 0.003 4.111
O7 1.262 2.845 0.003 4.111
O8 1.262 2.845 0.003 4.111
O9 1.262 2.845 0.003 4.111
O10 1.262 2.845 0.003 4.111
O11 1.262 2.845 0.003 4.111
O12 1.262 2.845 0.003 4.111
Ti13 2.269 6.567 2.188 11.024
Ti14 2.269 6.567 2.188 11.024
Ti15 2.269 6.567 2.188 11.024
Ti16 2.269 6.567 2.188 11.024
O17 1.262 2.845 0.003 4.111
O18 1.262 2.845 0.003 4.111
O19 1.262 2.845 0.003 4.111
O20 1.262 2.845 0.003 4.111
O21 1.262 2.845 0.003 4.111
O22 1.262 2.845 0.003 4.111
O23 1.262 2.845 0.003 4.111
O24 1.262 2.845 0.003 4.111
Ti25 2.269 6.567 2.188 11.024
Ti26 2.269 6.567 2.188 11.024
Ti27 2.269 6.567 2.188 11.024
Ti28 2.269 6.567 2.188 11.024
O29 1.262 2.845 0.003 4.111
O30 1.262 2.845 0.003 4.111
O31 1.262 2.845 0.003 4.111
O32 1.262 2.845 0.003 4.111
O33 1.262 2.845 0.003 4.111
O34 1.262 2.845 0.003 4.111
O35 1.262 2.845 0.003 4.111
O36 1.262 2.845 0.003 4.111
Ti37 2.269 6.567 2.188 11.024
Ti38 2.269 6.567 2.188 11.024
Ti39 2.269 6.567 2.188 11.024
Ti40 2.269 6.567 2.188 11.024
O41 1.262 2.845 0.003 4.111
O42 1.262 2.845 0.003 4.111
O43 1.262 2.845 0.003 4.111
O44 1.262 2.845 0.003 4.111
O45 1.262 2.845 0.003 4.111
O46 1.262 2.845 0.003 4.111
O47 1.262 2.845 0.003 4.111
O48 1.262 2.845 0.003 4.111
Total magnetic moment: 3.5220 Bohr magnetons
Atomic partial magnetic moments (Bohr magnetons):
Atom s p d total
----- -------- -------- -------- --------
Ti1 0.001 0.001 0.042 0.044
Ti2 0.001 0.001 0.042 0.044
Ti3 0.001 0.001 0.042 0.044
Ti4 0.001 0.001 0.042 0.044
O5 -0.001 -0.017 0.000 -0.018
O6 -0.001 -0.017 0.000 -0.018
O7 -0.001 -0.017 0.000 -0.018
O8 -0.001 -0.017 0.000 -0.018
O9 -0.001 -0.017 0.000 -0.018
O10 -0.001 -0.017 0.000 -0.018
O11 -0.001 -0.017 0.000 -0.018
O12 -0.001 -0.017 0.000 -0.018
Ti13 0.001 0.001 0.042 0.044
Ti14 0.001 0.001 0.042 0.044
Ti15 0.001 0.001 0.042 0.044
Ti16 0.001 0.001 0.042 0.044
O17 -0.001 -0.017 0.000 -0.018
O18 -0.001 -0.017 0.000 -0.018
O19 -0.001 -0.017 0.000 -0.018
O20 -0.001 -0.017 0.000 -0.018
O21 -0.001 -0.017 0.000 -0.018
O22 -0.001 -0.017 0.000 -0.018
O23 -0.001 -0.017 0.000 -0.018
O24 -0.001 -0.017 0.000 -0.018
Ti25 0.001 0.001 0.042 0.044
Ti26 0.001 0.001 0.042 0.044
Ti27 0.001 0.001 0.042 0.044
Ti28 0.001 0.001 0.042 0.044
O29 -0.001 -0.017 0.000 -0.018
O30 -0.001 -0.017 0.000 -0.018
O31 -0.001 -0.017 0.000 -0.018
O32 -0.001 -0.017 0.000 -0.018
O33 -0.001 -0.017 0.000 -0.018
O34 -0.001 -0.017 0.000 -0.018
O35 -0.001 -0.017 0.000 -0.018
O36 -0.001 -0.017 0.000 -0.018
Ti37 0.001 0.001 0.042 0.044
Ti38 0.001 0.001 0.042 0.044
Ti39 0.001 0.001 0.042 0.044
Ti40 0.001 0.001 0.042 0.044
O41 -0.001 -0.017 0.000 -0.018
O42 -0.001 -0.017 0.000 -0.018
O43 -0.001 -0.017 0.000 -0.018
O44 -0.001 -0.017 0.000 -0.018
O45 -0.001 -0.017 0.000 -0.018
O46 -0.001 -0.017 0.000 -0.018
O47 -0.001 -0.017 0.000 -0.018
O48 -0.001 -0.017 0.000 -0.018
Analysis of the electronic structure:
The system is a magnetic semiconductor with an indirect gap of 1.715 eV.
The valence band (spin 1, #192) maximum is located near (0.20 0.20 0.00), at -0.216 eV with respect to the Fermi level.
The conduction band (spin 1, #193) minimum is located near (0.00 0.00 0.00), at 1.499 eV with respect to the Fermi level.
The center of the gap is located at 0.641611 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 2001 energy points up to 127.5167 eV.
BAND STRUCTURE
==============
The band structure contains 38 k-points.
These points will be calculated 40 at a time resulting in 1 tasks.
Restarting from 1010:Stage_1/CHGCAR
Job completed on Wed 09 April 2025 at 15:57:28 SAST after 76451 s (21:14:11)
Entire job completed on Wed 09 April 2025 at 15:57:29 SAST after 76453 s (21:14:13)
and running 4 tasks.