[Thu Sep 26 22:01:01 SAST 2024] [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. Geometry optimization (atom positions, unit cell shape, unit cell volume) 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 zero-damping). This is a spin-polarized magnetic calculation using 'accurate' precision and a user-defined planewave cutoff energy of 520.000 eV. The electronic iterations convergence is 1.00E-05 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 0.230 x 0.230 x 0.126 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 Initial charge density is from initial wave functions Initial wave functions is read in from previous run Use wave functions from job ========================================== Using version 4.0 GGA-PBE / PAW potentials: Bi PAW_PBE Bi 08Apr2002 W PAW_PBE W 08Apr2002 O PAW_PBE O 08Apr2002 There are 18 symmetry-unique k-points The plane wave cutoff is 520.00 eV VASP energy: -269.357788 eV for W4Bi8O24 cell Non-dispersive: -263.221578 eV Van der Waals: -6.136210 eV Initial VASP energy: -269.222680 eV for W4Bi8O24 cell Relaxation energy: -0.135108 eV gained after 25 optimization steps. Electronic contributions: Empirical Formula Cell WBi2O6 (WBi2O6)4 ----------------- ----------------- VASP Energy -67.339447 -269.357788 eV = -6497.267 -25989.069 kJ/mol Cell parameters: Parameter Original change Final % ---------- ------------ ---------- ------------ ----- a 5.468151 0.048014 5.516165 0.9 b 5.474994 0.045665 5.520659 0.8 c 16.573484 0.115610 16.689094 0.7 alpha 90.000000 0.000000 90.000000 0.0 beta 90.000000 0.000000 90.000000 0.0 gamma 90.000000 0.000000 90.000000 0.0 Volume 496.178477 12.052244 508.230721 2.4 Density: 9.120 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: 26.000 MPa = 260.000 bar XX YY ZZ YZ XZ XY Stress: 13.541 -27.353 -65.610 -0.000 -0.000 -0.000 MPa = 135.410 -273.530 -656.100 -0.000 -0.000 -0.000 bar 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. Fractional Coordinates: Atom Initial Coordinates Final Coordinates ----- -------- -------- -------- -------- -------- -------- Bi0 0.0225 0.0149 0.0767 0.0242 0.0157 0.0764 Bi1 0.9775 0.5149 0.9233 0.9758 0.5157 0.9236 Bi2 0.4775 0.5149 0.0767 0.4758 0.5157 0.0764 Bi3 0.5225 0.0149 0.9233 0.5242 0.0157 0.9236 Bi4 0.9770 0.0284 0.4232 0.9755 0.0292 0.4235 Bi5 0.0230 0.5284 0.5768 0.0245 0.5292 0.5765 Bi6 0.5230 0.5284 0.4232 0.5245 0.5292 0.4235 Bi7 0.4770 0.0284 0.5768 0.4755 0.0292 0.5765 W8 0.4959 0.9914 0.2496 0.4957 0.9918 0.2498 W9 0.5041 0.4914 0.7504 0.5043 0.4918 0.7502 W10 0.0041 0.4914 0.2496 0.0043 0.4918 0.2498 W11 0.9959 0.9914 0.7504 0.9957 0.9918 0.7502 O12 0.9212 0.4281 0.3575 0.9182 0.4254 0.3569 O13 0.0788 0.9281 0.6425 0.0818 0.9254 0.6431 O14 0.5788 0.9281 0.3575 0.5818 0.9254 0.3569 O15 0.4212 0.4281 0.6425 0.4182 0.4254 0.6431 O16 0.2740 0.6740 0.2697 0.2729 0.6724 0.2708 O17 0.7260 0.1740 0.7303 0.7271 0.1724 0.7292 O18 0.2260 0.1740 0.2697 0.2271 0.1724 0.2708 O19 0.7740 0.6740 0.7303 0.7729 0.6724 0.7292 O20 0.7854 0.7311 0.2295 0.7883 0.7313 0.2291 O21 0.2146 0.2311 0.7705 0.2117 0.2313 0.7709 O22 0.7146 0.2311 0.2295 0.7117 0.2313 0.2291 O23 0.2854 0.7311 0.7705 0.2883 0.7313 0.7709 O24 0.9261 0.9145 0.8584 0.9242 0.9109 0.8576 O25 0.0739 0.4145 0.1416 0.0758 0.4109 0.1424 O26 0.5739 0.4145 0.8584 0.5758 0.4109 0.8576 O27 0.4261 0.9145 0.1416 0.4242 0.9109 0.1424 O28 0.7384 0.7363 0.0006 0.7410 0.7390 0.0021 O29 0.2616 0.2363 0.9994 0.2590 0.2390 0.9979 O30 0.7616 0.2363 0.0006 0.7590 0.2390 0.0021 O31 0.2384 0.7363 0.9994 0.2410 0.7390 0.9979 O32 0.7617 0.7500 0.5006 0.7592 0.7529 0.5020 O33 0.2383 0.2500 0.4994 0.2408 0.2529 0.4980 O34 0.7383 0.2500 0.5006 0.7408 0.2529 0.5020 O35 0.2617 0.7500 0.4994 0.2592 0.7529 0.4980 Analytic Derivatives: Atom Derivatives fractional Derivatives Cartesian (eV/Ang) ----- -------- -------- -------- -------- -------- -------- Bi0 -0.0002 -0.0004 0.0009 -0.0009 -0.0021 0.0154 Bi1 0.0002 -0.0004 -0.0009 0.0009 -0.0021 -0.0154 Bi2 0.0002 -0.0004 0.0009 0.0009 -0.0021 0.0154 Bi3 -0.0002 -0.0004 -0.0009 -0.0009 -0.0021 -0.0154 Bi4 0.0002 0.0002 -0.0009 0.0011 0.0012 -0.0156 maximum gradient = 0.0157 Bi5 -0.0002 0.0002 0.0009 -0.0011 0.0012 0.0156 Bi6 -0.0002 0.0002 -0.0009 -0.0011 0.0012 -0.0156 Bi7 0.0002 0.0002 0.0009 0.0011 0.0012 0.0156 W8 -0.0005 0.0012 0.0000 -0.0029 0.0068 0.0007 W9 0.0005 0.0012 -0.0000 0.0029 0.0068 -0.0007 W10 0.0005 0.0012 0.0000 0.0029 0.0068 0.0007 W11 -0.0005 0.0012 -0.0000 -0.0029 0.0068 -0.0007 O12 -0.0000 0.0007 -0.0005 -0.0001 0.0037 -0.0088 O13 0.0000 0.0007 0.0005 0.0001 0.0037 0.0088 O14 0.0000 0.0007 -0.0005 0.0001 0.0037 -0.0088 O15 -0.0000 0.0007 0.0005 -0.0001 0.0037 0.0088 O16 0.0006 -0.0005 0.0004 0.0033 -0.0026 0.0067 O17 -0.0006 -0.0005 -0.0004 -0.0033 -0.0026 -0.0067 O18 -0.0006 -0.0005 0.0004 -0.0033 -0.0026 0.0067 O19 0.0006 -0.0005 -0.0004 0.0033 -0.0026 -0.0067 O20 -0.0001 -0.0017 -0.0003 -0.0007 -0.0091 -0.0054 O21 0.0001 -0.0017 0.0003 0.0007 -0.0091 0.0054 O22 0.0001 -0.0017 -0.0003 0.0007 -0.0091 -0.0054 O23 -0.0001 -0.0017 0.0003 -0.0007 -0.0091 0.0054 O24 -0.0008 -0.0002 -0.0006 -0.0043 -0.0012 -0.0095 O25 0.0008 -0.0002 0.0006 0.0043 -0.0012 0.0095 O26 0.0008 -0.0002 -0.0006 0.0043 -0.0012 -0.0095 O27 -0.0008 -0.0002 0.0006 -0.0043 -0.0012 0.0095 O28 -0.0003 0.0003 -0.0004 -0.0016 0.0014 -0.0073 O29 0.0003 0.0003 0.0004 0.0016 0.0014 0.0073 O30 0.0003 0.0003 -0.0004 0.0016 0.0014 -0.0073 O31 -0.0003 0.0003 0.0004 -0.0016 0.0014 0.0073 O32 -0.0004 0.0003 -0.0002 -0.0021 0.0019 -0.0038 O33 0.0004 0.0003 0.0002 0.0021 0.0019 0.0038 O34 0.0004 0.0003 -0.0002 0.0021 0.0019 -0.0038 O35 -0.0004 0.0003 0.0002 -0.0021 0.0019 0.0038 Atomic partial charges (electron charges): Atom s p d total ----- -------- -------- -------- -------- Bi0 1.533 0.832 0.138 2.503 Bi1 1.533 0.831 0.138 2.502 Bi2 1.533 0.831 0.138 2.502 Bi3 1.533 0.832 0.138 2.503 Bi4 1.534 0.830 0.138 2.503 Bi5 1.533 0.832 0.138 2.503 Bi6 1.533 0.832 0.138 2.503 Bi7 1.534 0.830 0.138 2.503 W8 0.315 0.390 2.715 3.420 W9 0.315 0.389 2.714 3.419 W10 0.315 0.389 2.714 3.419 W11 0.315 0.390 2.715 3.420 O12 1.270 2.812 0.004 4.087 O13 1.271 2.814 0.004 4.089 O14 1.271 2.814 0.004 4.089 O15 1.270 2.812 0.004 4.087 O16 1.266 2.830 0.005 4.101 O17 1.262 2.855 0.005 4.122 O18 1.262 2.855 0.005 4.122 O19 1.266 2.830 0.005 4.101 O20 1.263 2.850 0.005 4.118 O21 1.267 2.826 0.005 4.098 O22 1.267 2.826 0.005 4.098 O23 1.263 2.850 0.005 4.118 O24 1.270 2.811 0.004 4.086 O25 1.270 2.813 0.004 4.088 O26 1.270 2.813 0.004 4.088 O27 1.270 2.811 0.004 4.086 O28 1.273 2.799 0.002 4.074 O29 1.273 2.798 0.002 4.074 O30 1.273 2.798 0.002 4.074 O31 1.273 2.799 0.002 4.074 O32 1.273 2.798 0.002 4.074 O33 1.273 2.799 0.002 4.074 O34 1.273 2.799 0.002 4.074 O35 1.273 2.798 0.002 4.074 Total magnetic moment: 0.0000 Bohr magnetons Atomic partial magnetic moments (Bohr magnetons): Atom s p d total ----- -------- -------- -------- -------- Bi0 0.000 -0.000 -0.000 0.000 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 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 W8 -0.000 -0.000 0.000 0.000 W9 -0.000 -0.000 0.000 0.000 W10 -0.000 -0.000 0.000 0.000 W11 -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 O24 -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 Analysis of the electronic structure: The system is a magnetic semiconductor with a direct gap of 1.981 eV. The valence band (spin 1, #104) maximum is located near (0.00 0.00 0.00), at -0.226 eV with respect to the Fermi level. The conduction band (spin 1, #105) minimum is located near (0.00 0.00 0.00), at 1.755 eV with respect to the Fermi level. The center of the gap is located at 0.764655 eV with respect to the Fermi level. The Fermi energy is used as the zero of the energy scale. Job completed on Fri 27 September 2024 at 00:21:17 SAST after 8404 s (2:20:04) Entire job completed on Fri 27 September 2024 at 00:21:17 SAST after 8404 s (2:20:04) and running 1 tasks.