[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 ============================================================================== Restarting from 1007:Stage_1/CHGCAR WAVECAR file '1007:Stage_1/WAVECAR.txt' is not available for restart Calculation based on Hybrid functional HSE06 ===================================================================