[Fri Sep 27 11:50:14 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. Single point calculation 2. Density of states 3. 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 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 0.5 per Angstrom, which leads to a 3x3x1 mesh. This corresponds to actual k-spacings of 0.380 x 0.379 x 0.376 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 (Pseudo, difference, spin) charge density is TRUE Use wave functions from job ========================================== Cell parameters: Parameter Value ---------- ------------ a 5.516165 b 5.520659 c 16.689094 alpha 90.000000 beta 90.000000 gamma 90.000000 Volume 508.230721 Ang^3 Fractional Coordinates: Atom Coordinates ----- -------- -------- -------- Bi0 0.0242 0.0157 0.0764 Bi1 0.9758 0.5157 0.9236 Bi2 0.4758 0.5157 0.0764 Bi3 0.5242 0.0157 0.9236 Bi4 0.9755 0.0292 0.4235 Bi5 0.0245 0.5292 0.5765 Bi6 0.5245 0.5292 0.4235 Bi7 0.4755 0.0292 0.5765 W8 0.4957 0.9918 0.2498 W9 0.5043 0.4918 0.7502 W10 0.0043 0.4918 0.2498 W11 0.9957 0.9918 0.7502 O12 0.9182 0.4254 0.3569 O13 0.0818 0.9254 0.6431 O14 0.5818 0.9254 0.3569 O15 0.4182 0.4254 0.6431 O16 0.2729 0.6724 0.2708 O17 0.7271 0.1724 0.7292 O18 0.2271 0.1724 0.2708 O19 0.7729 0.6724 0.7292 O20 0.7883 0.7313 0.2291 O21 0.2117 0.2313 0.7709 O22 0.7117 0.2313 0.2291 O23 0.2883 0.7313 0.7709 O24 0.9242 0.9109 0.8576 O25 0.0758 0.4109 0.1424 O26 0.5758 0.4109 0.8576 O27 0.4242 0.9109 0.1424 O28 0.7410 0.7390 0.0021 O29 0.2590 0.2390 0.9979 O30 0.7590 0.2390 0.0021 O31 0.2410 0.7390 0.9979 O32 0.7592 0.7529 0.5020 O33 0.2408 0.2529 0.4980 O34 0.7408 0.2529 0.5020 O35 0.2592 0.7529 0.4980 Using version 4.0 GGA-PBE / PAW potentials: Bi d PAW_PBE Bi_d 06Sep2000 W sv PAW_PBE W_sv 04Sep2015 O PAW_PBE O 08Apr2002 There are 4 symmetry-unique k-points The plane wave cutoff is 520.00 eV VASP energy: -271.679095 eV for W4Bi8O24 cell Non-dispersive: -263.382115 eV Van der Waals: -8.296980 eV Electronic contributions: Empirical Formula Cell WBi2O6 (WBi2O6)4 ----------------- ----------------- VASP Energy -67.919774 -271.679095 eV = -6553.260 -26213.041 kJ/mol 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: -930.000 MPa = -9.300 kbar XX YY ZZ YZ XZ XY Stress: 0.881 0.816 1.092 -0.000 -0.000 -0.000 GPa = 8.815 8.163 10.916 -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) ----- -------- -------- -------- -------- -------- -------- Bi0 -0.0075 0.0038 0.0030 -0.0412 0.0211 0.0502 Bi1 0.0075 0.0038 -0.0030 0.0412 0.0211 -0.0502 Bi2 0.0075 0.0038 0.0030 0.0412 0.0211 0.0502 Bi3 -0.0075 0.0038 -0.0030 -0.0412 0.0211 -0.0502 Bi4 0.0064 0.0040 -0.0019 0.0355 0.0218 -0.0322 Bi5 -0.0064 0.0040 0.0019 -0.0355 0.0218 0.0322 Bi6 -0.0064 0.0040 -0.0019 -0.0355 0.0218 -0.0322 Bi7 0.0064 0.0040 0.0019 0.0355 0.0218 0.0322 W8 0.0019 -0.0131 0.0000 0.0105 -0.0720 0.0002 W9 -0.0019 -0.0131 -0.0000 -0.0105 -0.0720 -0.0002 W10 -0.0019 -0.0131 0.0000 -0.0105 -0.0720 0.0002 W11 0.0019 -0.0131 -0.0000 0.0105 -0.0720 -0.0002 O12 0.0051 0.0094 -0.0035 0.0281 0.0520 -0.0583 maximum gradient = 0.0830 O13 -0.0051 0.0094 0.0035 -0.0281 0.0520 0.0583 O14 -0.0051 0.0094 -0.0035 -0.0281 0.0520 -0.0583 O15 0.0051 0.0094 0.0035 0.0281 0.0520 0.0583 O16 0.0029 0.0021 0.0003 0.0162 0.0114 0.0048 O17 -0.0029 0.0021 -0.0003 -0.0162 0.0114 -0.0048 O18 -0.0029 0.0021 0.0003 -0.0162 0.0114 0.0048 O19 0.0029 0.0021 -0.0003 0.0162 0.0114 -0.0048 O20 -0.0025 0.0013 -0.0013 -0.0140 0.0074 -0.0211 O21 0.0025 0.0013 0.0013 0.0140 0.0074 0.0211 O22 0.0025 0.0013 -0.0013 0.0140 0.0074 -0.0211 O23 -0.0025 0.0013 0.0013 -0.0140 0.0074 0.0211 O24 0.0032 0.0087 -0.0035 0.0174 0.0480 -0.0585 O25 -0.0032 0.0087 0.0035 -0.0174 0.0480 0.0585 O26 -0.0032 0.0087 -0.0035 -0.0174 0.0480 -0.0585 O27 0.0032 0.0087 0.0035 0.0174 0.0480 0.0585 O28 0.0011 -0.0083 -0.0022 0.0061 -0.0457 -0.0367 O29 -0.0011 -0.0083 0.0022 -0.0061 -0.0457 0.0367 O30 -0.0011 -0.0083 -0.0022 -0.0061 -0.0457 -0.0367 O31 0.0011 -0.0083 0.0022 0.0061 -0.0457 0.0367 O32 -0.0019 -0.0080 -0.0020 -0.0104 -0.0441 -0.0341 O33 0.0019 -0.0080 0.0020 0.0104 -0.0441 0.0341 O34 0.0019 -0.0080 -0.0020 0.0104 -0.0441 -0.0341 O35 -0.0019 -0.0080 0.0020 -0.0104 -0.0441 0.0341 Atomic partial charges (electron charges): Atom s p d total ----- -------- -------- -------- -------- Bi0 1.535 0.828 9.958 12.322 Bi1 1.535 0.828 9.958 12.321 Bi2 1.535 0.828 9.958 12.321 Bi3 1.535 0.828 9.958 12.322 Bi4 1.537 0.827 9.959 12.323 Bi5 1.536 0.828 9.959 12.323 Bi6 1.536 0.828 9.959 12.323 Bi7 1.537 0.827 9.959 12.323 W8 2.253 6.214 2.667 11.134 W9 2.253 6.214 2.666 11.133 W10 2.253 6.214 2.666 11.133 W11 2.253 6.214 2.667 11.134 O12 1.270 2.816 0.005 4.091 O13 1.270 2.819 0.005 4.094 O14 1.270 2.819 0.005 4.094 O15 1.270 2.816 0.005 4.091 O16 1.266 2.837 0.006 4.110 O17 1.262 2.860 0.006 4.128 O18 1.262 2.860 0.006 4.128 O19 1.266 2.837 0.006 4.110 O20 1.263 2.855 0.006 4.124 O21 1.266 2.835 0.006 4.107 O22 1.266 2.835 0.006 4.107 O23 1.263 2.855 0.006 4.124 O24 1.270 2.816 0.005 4.090 O25 1.270 2.818 0.005 4.092 O26 1.270 2.818 0.005 4.092 O27 1.270 2.816 0.005 4.090 O28 1.272 2.802 0.003 4.077 O29 1.272 2.801 0.003 4.076 O30 1.272 2.801 0.003 4.076 O31 1.272 2.802 0.003 4.077 O32 1.272 2.802 0.003 4.076 O33 1.272 2.802 0.003 4.076 O34 1.272 2.802 0.003 4.076 O35 1.272 2.802 0.003 4.076 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 2.043 eV. The valence band (spin 2, #160) maximum is located near (0.00 0.00 0.00), at -0.284 eV with respect to the Fermi level. The conduction band (spin 1, #161) minimum is located near (0.00 0.00 0.00), at 1.759 eV with respect to the Fermi level. The center of the gap is located at 0.737612 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 is 0.25 per Angstrom, which leads to a 5x5x3 mesh for the density of states. This corresponds to actual k-spacings of 0.228 x 0.228 x 0.125 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 Restarting from 594:Stage_1/CHGCAR ========================================================= ========================================================= !!!! ERROR !!!! ========================================================= Error with the density of states: can't read "Data(max,2,211)": no such element in array ========================================================= ========================================================= BAND STRUCTURE ============== The band structure contains 38 k-points. These points will be calculated 40 at a time resulting in 1 tasks. Restarting from 594:Stage_1/CHGCAR Job completed on Fri 27 September 2024 at 16:48:15 SAST after 17869 s (4:57:49) Entire job completed on Fri 27 September 2024 at 16:48:15 SAST after 17869 s (4:57:49) and running 3 tasks.