./Job.out output for 1007: Bulk_VBiO4_HSE06
Status:
running
[Sun Apr 06 20:20:52 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. Initial density functional single point calculation
wave functions temporarily saved for the next step
charge density temporarily saved for later property calculations
2. Hybrid functional single point calculation
3. Initial Density of states with density functional
wave functions temporarily saved for the next step
4. Density of states with Hybrid functional
5. Initial band structure with density functional (this may require several tasks)
wave functions temporarily saved for the next step
6. Band structure with Hybrid functional (this may require several tasks)
Initial density functional calculation to start non-local exchange calculation
==============================================================================
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 for non-local exchange 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.
The k-mesh for SCF is identical to the k-mesh for non-local exchange.
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
Wave functions is TRUE
Number of bands is 160
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: 687.018 687.018 829.791 -0.000 -0.000 -0.000 MPa
= 6.870 6.870 8.298 -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 0.0088 maximum gradient = 0.0153
O9 -0.0013 0.0021 0.0008 -0.0064 0.0108 0.0088
O10 0.0013 -0.0021 0.0008 0.0064 -0.0108 0.0088
O11 -0.0021 -0.0013 0.0008 -0.0108 -0.0064 0.0088
O12 0.0021 0.0013 -0.0008 0.0108 0.0064 -0.0088
O13 -0.0013 0.0021 -0.0008 -0.0064 0.0108 -0.0088
O14 -0.0021 -0.0013 -0.0008 -0.0108 -0.0064 -0.0088
O15 0.0013 -0.0021 -0.0008 0.0064 -0.0108 -0.0088
O16 0.0021 0.0013 0.0008 0.0108 0.0064 0.0088
O17 -0.0013 0.0021 0.0008 -0.0064 0.0108 0.0088
O18 0.0013 -0.0021 0.0008 0.0064 -0.0108 0.0088
O19 -0.0021 -0.0013 0.0008 -0.0108 -0.0064 0.0088
O20 0.0021 0.0013 -0.0008 0.0108 0.0064 -0.0088
O21 -0.0013 0.0021 -0.0008 -0.0064 0.0108 -0.0088
O22 -0.0021 -0.0013 -0.0008 -0.0108 -0.0064 -0.0088
O23 0.0013 -0.0021 -0.0008 0.0064 -0.0108 -0.0088
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 1, #104) maximum is located near (-0.40 0.20 0.00), at -0.419 eV with respect to the Fermi level.
The conduction band (spin 1, #105) minimum is located near (0.40 0.00 0.00), at 1.710 eV with respect to the Fermi level.
The center of the gap is located at 0.645435 eV with respect to the Fermi level.
The Fermi energy is used as the zero of the energy scale.
Calculation based on Hybrid functional HSE06
===================================================================
VASP parameters
===============
This is a calculation based on the hybrid functional HSE06 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.
Non-local exchange is evaluated using 'Normal' precision.
The electronic iterations convergence is 1.00E-08 eV using the Preconditioned conjugate gradient algorithm
and reciprocal space projection operators.
The requested k-spacing for non-local exchange 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.
The k-mesh for SCF is identical to the k-mesh for non-local exchange.
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 from initial wave functions
Initial wave functions is read in from previous run
(Pseudo, difference,
spin) charge density is TRUE
Wave functions is TRUE
Number of bands is 160
Charge density prefix is Stage_1/
Use wave functions from job 1007Stage_1/
Wave function prefix is Stage_1/
==========================================
Restarting from 1007: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: -228.779665 eV for V4Bi4O16 cell
Non-dispersive: -222.126175 eV
Van der Waals: -6.653490 eV
Electronic contributions:
Empirical Formula Cell
VBiO4 (VBiO4)4
----------------- -----------------
VASP Energy -57.194916 -228.779665 eV
= -5518.469 -22073.877 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: -7.923 GPa
= -79.230 kbar
XX YY ZZ YZ XZ XY
Stress: 8.017 8.017 7.733 -0.000 0.000 -0.000 GPa
= 80.173 80.173 77.331 -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 -0.0591 0.1107 0.0394 -0.3005 0.5633 0.4531 maximum gradient = 0.7829
O9 -0.1107 -0.0591 0.0394 -0.5633 -0.3005 0.4531
O10 0.1107 0.0591 0.0394 0.5633 0.3005 0.4531
O11 0.0591 -0.1107 0.0394 0.3005 -0.5633 0.4531
O12 -0.0591 0.1107 -0.0394 -0.3005 0.5633 -0.4531
O13 -0.1107 -0.0591 -0.0394 -0.5633 -0.3005 -0.4531
O14 0.0591 -0.1107 -0.0394 0.3005 -0.5633 -0.4531
O15 0.1107 0.0591 -0.0394 0.5633 0.3005 -0.4531
O16 -0.0591 0.1107 0.0394 -0.3005 0.5633 0.4531
O17 -0.1107 -0.0591 0.0394 -0.5633 -0.3005 0.4531
O18 0.1107 0.0591 0.0394 0.5633 0.3005 0.4531
O19 0.0591 -0.1107 0.0394 0.3005 -0.5633 0.4531
O20 -0.0591 0.1107 -0.0394 -0.3005 0.5633 -0.4531
O21 -0.1107 -0.0591 -0.0394 -0.5633 -0.3005 -0.4531
O22 0.0591 -0.1107 -0.0394 0.3005 -0.5633 -0.4531
O23 0.1107 0.0591 -0.0394 0.5633 0.3005 -0.4531
Atomic partial charges (electron charges):
Atom s p d total
----- -------- -------- -------- --------
V0 2.368 6.547 3.100 12.015
V1 2.368 6.547 3.100 12.015
V2 2.368 6.547 3.100 12.015
V3 2.368 6.547 3.100 12.015
Bi4 1.588 0.636 9.976 12.200
Bi5 1.588 0.636 9.976 12.200
Bi6 1.588 0.636 9.976 12.200
Bi7 1.588 0.636 9.976 12.200
O8 1.274 2.834 0.005 4.113
O9 1.274 2.839 0.005 4.117
O10 1.274 2.838 0.005 4.117
O11 1.274 2.834 0.005 4.113
O12 1.274 2.834 0.005 4.113
O13 1.274 2.838 0.005 4.117
O14 1.274 2.834 0.005 4.113
O15 1.274 2.839 0.005 4.117
O16 1.274 2.834 0.005 4.113
O17 1.274 2.839 0.005 4.117
O18 1.274 2.838 0.005 4.117
O19 1.274 2.834 0.005 4.113
O20 1.274 2.834 0.005 4.113
O21 1.274 2.838 0.005 4.117
O22 1.274 2.834 0.005 4.113
O23 1.274 2.839 0.005 4.117
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 insulator with an indirect gap of 3.217 eV.
The valence band (spin 1, #104) maximum is located near (-0.40 0.20 0.00), at -0.258 eV with respect to the Fermi level.
The conduction band (spin 1, #105) minimum is located near (0.40 0.00 0.00), at 2.959 eV with respect to the Fermi level.
The center of the gap is located at 1.350831 eV with respect to the Fermi level.
The Fermi energy is used as the zero of the energy scale.
DENSITY OF STATES
=================
The requested k-spacing for non-local exchange 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.
The k-mesh for the density of states is identical to the k-mesh for non-local exchange.
Using Gaussian smearing with a width of 0.05 eV.
Projection onto PAW spheres 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 number of bands fo evaluation of density of states and optical spectra is set to 160
Initial density functional calculation to start non-local exchange calculation
==============================================================================
Restarting from 1007: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 2.396 6.421 3.227 12.045
V1 2.396 6.421 3.227 12.045
V2 2.396 6.421 3.227 12.045
V3 2.396 6.421 3.227 12.045
Bi4 1.694 0.722 10.027 12.443
Bi5 1.694 0.722 10.027 12.443
Bi6 1.694 0.722 10.027 12.443
Bi7 1.694 0.722 10.027 12.443
O8 1.610 3.454 0.000 5.064
O9 1.610 3.454 0.000 5.064
O10 1.610 3.454 0.000 5.064
O11 1.610 3.454 0.000 5.064
O12 1.610 3.454 0.000 5.064
O13 1.610 3.454 0.000 5.064
O14 1.610 3.454 0.000 5.064
O15 1.610 3.454 0.000 5.064
O16 1.610 3.454 0.000 5.064
O17 1.610 3.454 0.000 5.064
O18 1.610 3.454 0.000 5.064
O19 1.610 3.454 0.000 5.064
O20 1.610 3.454 0.000 5.064
O21 1.610 3.454 0.000 5.064
O22 1.610 3.454 0.000 5.064
O23 1.610 3.454 0.000 5.064
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 2, #104) maximum is located near (-0.40 0.20 0.00), at -0.225 eV with respect to the Fermi level.
The conduction band (spin 1, #105) minimum is located near (0.40 0.00 0.00), at 1.908 eV with respect to the Fermi level.
The center of the gap is located at 0.841123 eV with respect to the Fermi level.
The Fermi energy is used as the zero of the energy scale.
Calculation based on Hybrid functional HSE06
===================================================================
There are 14 symmetry-unique k-points
Density: 7.226 Mg/m^3
Atomic partial charges (electron charges):
Atom s p d total
----- -------- -------- -------- --------
V0 2.408 6.445 3.107 11.960
V1 2.408 6.445 3.107 11.960
V2 2.408 6.445 3.107 11.960
V3 2.408 6.445 3.107 11.960
Bi4 1.754 0.658 10.028 12.440
Bi5 1.754 0.658 10.028 12.440
Bi6 1.754 0.658 10.028 12.440
Bi7 1.754 0.658 10.028 12.440
O8 1.612 3.487 0.000 5.098
O9 1.612 3.487 0.000 5.098
O10 1.612 3.487 0.000 5.098
O11 1.612 3.487 0.000 5.098
O12 1.612 3.487 0.000 5.098
O13 1.612 3.487 0.000 5.098
O14 1.612 3.487 0.000 5.098
O15 1.612 3.487 0.000 5.098
O16 1.612 3.487 0.000 5.098
O17 1.612 3.487 0.000 5.098
O18 1.612 3.487 0.000 5.098
O19 1.612 3.487 0.000 5.098
O20 1.612 3.487 0.000 5.098
O21 1.612 3.487 0.000 5.098
O22 1.612 3.487 0.000 5.098
O23 1.612 3.487 0.000 5.098
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 insulator with an indirect gap of 3.217 eV.
The valence band (spin 1, #104) maximum is located near (-0.40 0.20 0.00), at -0.240 eV with respect to the Fermi level.
The conduction band (spin 1, #105) minimum is located near (0.40 0.00 0.00), at 2.977 eV with respect to the Fermi level.
The center of the gap is located at 1.368633 eV with respect to the Fermi level.
The Fermi energy is used as the zero of the energy scale.
BAND STRUCTURE
==============
The band structure contains 40 k-points.
These points will be calculated 40 at a time resulting in 1 tasks.
K-mesh for underlying SCF as for non-local exchange
Initial density functional calculation to start non-local exchange calculation
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Restarting from 1007:Stage_1/CHGCAR
WAVECAR file '1007:Stage_1/WAVECAR.txt' is not available for restart
Calculation based on Hybrid functional HSE06
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