[Wed Jul 23 23:23:01 CST 2025] [MD] [warn] 'Starting MedeA Core 3.8.1' Opening the database Sucessfully opened MedeA database from /home/user/MD/Databases/MedeA.db VASP 6 CALCULATION PROTOCOL: ============================ 1. Single point calculation Saved properties in this step: charge density 2. Calculate superposed atomic charge densities for difference charge density VASP parameters =============== This is a calculation based on density functional theory and the GGA-PBE exchange-correlation functional for describing the interactions. Since no magnetic moments are in the model, this is a non-magnetic calculation using 'normal' precision and a default planewave cutoff energy of 400.000 eV. The electronic iterations convergence is 1.00E-05 eV using the Normal (blocked Davidson) algorithm and reciprocal space projection operators. The requested k-spacing is 0.5 per Angstrom, which leads to a 3x3x2 mesh. This corresponds to actual k-spacings of 0.430 x 0.430 x 0.468 per Angstrom. The k-mesh is forced to be centered on the gamma point. Using first order Methfessel-Paxton smearing with a width of 0.2 eV. Other non-default parameters: VASP version is for GPUs (Pseudo, difference, spin) charge density is TRUE ========================================== Cell parameters: Parameter Value ---------- ------------ a 4.872514 b 4.872514 c 6.708740 alpha 90.000000 beta 90.000000 gamma 90.000000 Volume 159.274814 Ang^3 Fractional Coordinates: Atom Coordinates ----- -------- -------- -------- Si1 0.3166 0.3166 0.0000 O1 0.2319 0.1379 0.1955 Using version 4.0 GGA-PBE / PAW potentials: Si PAW_PBE Si 05Jan2001 O PAW_PBE O 08Apr2002 There are 6 symmetry-unique k-points The plane wave cutoff is 400.00 eV VASP energy: -94.901299 eV for Si4O8 cell Electronic contributions: Empirical Formula Cell SiO2 (SiO2)4 ----------------- ----------------- VASP Energy -23.725325 -94.901299 eV = -2289.145 -9156.581 kJ/mol Density: 2.506 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: -1.921 GPa = -19.205 kbar XX YY ZZ YZ XZ XY Stress: 1.818 1.818 2.125 -0.000 -0.000 -0.000 GPa = 18.184 18.184 21.247 -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) ----- -------- -------- -------- -------- -------- -------- Si1 -0.0005 -0.0005 0.0000 -0.0023 -0.0023 -0.0000 O1 0.0019 -0.0026 -0.0004 0.0091 -0.0128 -0.0025 maximum gradient = 0.0159 Atomic partial charges (electron charges): Atom s p d total ----- -------- -------- -------- -------- Si1 0.623 0.984 0.514 2.121 O1 1.236 2.993 0.006 4.234 Analysis of the electronic structure: The system is an insulator with a direct gap of 5.715 eV. The valence band (#32) maximum is located near (0.00 0.00 0.00), at 0.067 eV with respect to the Fermi level. The conduction band (#33) minimum is located near (0.00 0.00 0.00), at 5.781 eV with respect to the Fermi level. The center of the gap is located at 2.924043 eV with respect to the Fermi level. The Fermi energy is used as the zero of the energy scale. SUPERPOSITION OF ATOMIC CHARGE DENSITIES ======================================= FERMI SURFACE ============= The Fermi surface will be interpolated on a 13x13x11 mesh which contains 1859 grid points, of which 168 are symmetry-unique points. These points will be calculated 25 at a time resulting in 7 tasks. Restarting from 1001:./CHGCAR Restarting from 1001:./CHGCAR Restarting from 1001:./CHGCAR Restarting from 1001:./CHGCAR Restarting from 1001:./CHGCAR Restarting from 1001:./CHGCAR Restarting from 1001:./CHGCAR The Fermi energy is 3.54 eV, after shifting it by 2.92 eV into the center of the gap. Scanning the bands and removing those with no points within 3 eV above and below the Fermi energy band minimum maximum kept? ---- ------- ------- --------------- 1 -22.28 -21.38 dropped 2 -21.97 -21.31 dropped 3 -21.35 -20.64 dropped 4 -21.20 -20.22 dropped 5 -20.25 -20.13 dropped 6 -20.25 -20.13 dropped 7 -20.24 -20.12 dropped 8 -20.23 -20.12 dropped 9 -12.01 -10.25 dropped 10 -11.27 -10.00 dropped 11 -10.02 -8.93 dropped 12 -9.90 -8.50 dropped 13 -8.49 -7.73 dropped 14 -8.38 -7.72 dropped 15 -8.12 -7.55 dropped 16 -8.03 -7.54 dropped 17 -6.15 -5.76 dropped 18 -6.05 -5.71 dropped 19 -5.86 -5.34 dropped 20 -5.73 -5.10 dropped 21 -5.36 -4.82 dropped 22 -5.30 -4.64 dropped 23 -5.01 -4.42 dropped 24 -4.98 -4.41 dropped 25 -4.60 -4.17 dropped 26 -4.49 -4.11 dropped 27 -4.26 -3.81 dropped 28 -4.13 -3.67 dropped 29 -3.79 -3.43 dropped 30 -3.73 -3.31 dropped 31 -3.44 -3.10 dropped 32 -3.33 -2.86 kept 33 2.86 6.13 kept 34 4.44 6.13 dropped 35 5.84 6.56 dropped 36 5.92 6.82 dropped 37 6.36 7.08 dropped 38 6.67 7.41 dropped 39 7.07 7.77 dropped 40 7.07 8.35 dropped Kept 2 bands Created grid data for 2 bands. ELECTRONIC TRANSPORT ==================== Electronic transport properties are calcuated within Boltzmann's transport theory applying BoltzTraP based on the k-mesh and bands used for the Fermi surface above. Job completed on Wed 23 July 2025 at 23:28:48 CST after 346 s (0:05:46) All done! Successful completion of the Electronics job.