[Wed Jul 23 23:57:53 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 310.294 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 3x3x3 mesh. This corresponds to actual k-spacings of 0.375 x 0.375 x 0.375 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 5.580747 b 5.580747 c 5.583969 alpha 90.000000 beta 90.000000 gamma 90.000000 Volume 173.911240 Ang^3 Fractional Coordinates: Atom Coordinates ----- -------- -------- -------- Si1 0.3685 0.3750 0.3750 Ge1 0.6250 0.6185 0.6250 Ge3 0.3685 0.8750 0.8750 Ge2 0.6250 0.1315 0.1250 Si5 0.8815 0.3750 0.8750 Si6 0.1250 0.6185 0.1250 Ge4 0.8815 0.8750 0.3750 Si8 0.1250 0.1315 0.6250 Using version 4.0 GGA-PBE / PAW potentials: Si PAW_PBE Si 05Jan2001 Ge d PAW_PBE Ge_d 03Jul2007 There are 6 symmetry-unique k-points The plane wave cutoff is 310.29 eV VASP energy: -39.479597 eV for Ge4Si4 cell Electronic contributions: Empirical Formula Cell GeSi (GeSi)4 ----------------- ----------------- VASP Energy -9.869899 -39.479597 eV = -952.300 -3809.201 kJ/mol Density: 3.846 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: 357.607 MPa = 3.576 kbar XX YY ZZ YZ XZ XY Stress: -343.740 -343.740 -385.343 0.000 -0.000 -0.000 MPa = -3.437 -3.437 -3.853 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 0.0019 0.0000 0.0000 0.0107 0.0000 -0.0000 maximum gradient = 0.0107 Ge1 0.0000 0.0007 0.0000 0.0000 0.0038 0.0000 Ge3 0.0007 0.0000 0.0000 0.0038 0.0000 -0.0000 Ge2 0.0000 -0.0007 0.0000 0.0000 -0.0038 0.0000 Si5 -0.0019 0.0000 0.0000 -0.0107 0.0000 -0.0000 Si6 0.0000 0.0019 0.0000 0.0000 0.0107 -0.0000 Ge4 -0.0007 0.0000 0.0000 -0.0038 0.0000 -0.0000 Si8 0.0000 -0.0019 0.0000 -0.0000 -0.0107 -0.0000 Atomic partial charges (electron charges): Atom s p d total ----- -------- -------- -------- -------- Si1 0.728 0.895 0.057 1.680 Ge1 0.967 1.088 9.963 12.018 Ge3 0.968 1.088 9.963 12.019 Ge2 0.968 1.087 9.963 12.018 Si5 0.728 0.896 0.057 1.681 Si6 0.728 0.897 0.057 1.682 Ge4 0.968 1.089 9.963 12.019 Si8 0.728 0.896 0.057 1.682 Analysis of the electronic structure: The system is a semiconductor with a direct gap of 0.442 eV. The valence band (#36) maximum is located near (0.00 0.00 0.00), at -0.280 eV with respect to the Fermi level. The conduction band (#37) minimum is located near (0.00 0.00 0.00), at 0.162 eV with respect to the Fermi level. The center of the gap is located at -0.059079 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 13x13x13 mesh which contains 2197 grid points, of which 1099 are symmetry-unique points. These points will be calculated 25 at a time resulting in 44 tasks. Restarting from 1011:./CHGCAR Restarting from 1011:./CHGCAR Restarting from 1011:./CHGCAR Restarting from 1011:./CHGCAR Restarting from 1011:./CHGCAR Restarting from 1011:./CHGCAR Restarting from 1011:./CHGCAR Restarting from 1011:./CHGCAR Restarting from 1011:./CHGCAR Restarting from 1011:./CHGCAR Restarting from 1011:./CHGCAR Restarting from 1011:./CHGCAR Restarting from 1011:./CHGCAR Restarting from 1011:./CHGCAR Restarting from 1011:./CHGCAR Restarting from 1011:./CHGCAR Restarting from 1011:./CHGCAR Restarting from 1011:./CHGCAR Restarting from 1011:./CHGCAR Restarting from 1011:./CHGCAR Restarting from 1011:./CHGCAR Restarting from 1011:./CHGCAR Restarting from 1011:./CHGCAR Restarting from 1011:./CHGCAR Restarting from 1011:./CHGCAR Restarting from 1011:./CHGCAR Restarting from 1011:./CHGCAR Restarting from 1011:./CHGCAR Restarting from 1011:./CHGCAR Restarting from 1011:./CHGCAR Restarting from 1011:./CHGCAR Restarting from 1011:./CHGCAR Restarting from 1011:./CHGCAR Restarting from 1011:./CHGCAR Restarting from 1011:./CHGCAR Restarting from 1011:./CHGCAR Restarting from 1011:./CHGCAR Restarting from 1011:./CHGCAR Restarting from 1011:./CHGCAR Restarting from 1011:./CHGCAR Restarting from 1011:./CHGCAR Restarting from 1011:./CHGCAR Restarting from 1011:./CHGCAR Restarting from 1011:./CHGCAR The Fermi energy is 5.44 eV, after shifting it by -0.06 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 -24.75 -24.74 dropped 2 -24.73 -24.70 dropped 3 -24.70 -24.69 dropped 4 -24.70 -24.69 dropped 5 -24.63 -24.63 dropped 6 -24.63 -24.63 dropped 7 -24.63 -24.62 dropped 8 -24.62 -24.61 dropped 9 -24.60 -24.60 dropped 10 -24.60 -24.57 dropped 11 -24.58 -24.57 dropped 12 -24.58 -24.56 dropped 13 -24.54 -24.54 dropped 14 -24.54 -24.53 dropped 15 -24.54 -24.53 dropped 16 -24.53 -24.52 dropped 17 -24.51 -24.49 dropped 18 -24.50 -24.49 dropped 19 -24.49 -24.46 dropped 20 -24.46 -24.44 dropped 21 -12.49 -10.60 dropped 22 -11.32 -8.86 dropped 23 -10.56 -8.46 dropped 24 -10.19 -8.42 dropped 25 -8.51 -6.66 dropped 26 -8.41 -6.20 dropped 27 -8.20 -4.70 dropped 28 -7.10 -3.28 dropped 29 -4.54 -1.91 kept 30 -4.32 -1.81 kept 31 -4.00 -1.75 kept 32 -3.82 -1.67 kept 33 -3.09 -1.55 kept 34 -2.80 -0.28 kept 35 -2.39 -0.28 kept 36 -1.99 -0.22 kept 37 0.22 1.92 kept 38 0.22 2.40 kept 39 0.50 2.85 kept 40 0.52 2.99 kept 41 0.87 3.91 kept 42 0.87 4.08 kept 43 1.27 4.24 kept 44 2.12 4.64 kept Kept 16 bands Created grid data for 16 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 Thu 24 July 2025 at 00:55:11 CST after 3437 s (0:57:17) All done! Successful completion of the Electronics job.