[Wed Jul 23 23:54:09 CST 2025] [MD] [warn] 'Starting MedeA Core 3.8.1' MedeA version 3.8.1 #------------------------------------------------------------------------------- # This calculation has 1 stage #------------------------------------------------------------------------------- Stage 1: VASP 6 #------------------------------------------------------------------------------- # Running the calculation #------------------------------------------------------------------------------- Stage 1: VASP 6 Sucessfully opened MedeA database from /home/user/MD/Databases/MedeA.db VASP 6 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. 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 0.383 x 0.383 x 0.383 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 ========================================== 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: -39.437807 eV for Ge4Si4 cell Initial VASP energy: -39.182917 eV for Ge4Si4 cell Relaxation energy: -0.254890 eV gained after 14 optimization steps. Electronic contributions: Empirical Formula Cell GeSi (GeSi)4 ----------------- ----------------- VASP Energy -9.859452 -39.437807 eV = -951.292 -3805.169 kJ/mol Cell parameters: Parameter Original change Final % ---------- ------------ ---------- ------------ ----- a 5.469095 0.111652 5.580747 2.0 b 5.469095 0.111652 5.580747 2.0 c 5.469095 0.114874 5.583969 2.1 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 163.586086 10.325154 173.911240 6.3 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: -115.013 MPa = -1.150 kbar XX YY ZZ YZ XZ XY Stress: 125.897 125.897 93.246 -0.000 -0.000 -0.000 MPa = 1.259 1.259 0.932 -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. Fractional Coordinates: Atom Initial Coordinates Final Coordinates ----- -------- -------- -------- -------- -------- -------- Si1 0.3750 0.3750 0.3750 0.3685 0.3750 0.3750 Ge1 0.6250 0.6250 0.6250 0.6250 0.6185 0.6250 Ge3 0.3750 0.8750 0.8750 0.3685 0.8750 0.8750 Ge2 0.6250 1.1250 1.1250 0.6250 0.1315 0.1250 Si5 0.8750 0.3750 0.8750 0.8815 0.3750 0.8750 Si6 1.1250 0.6250 1.1250 0.1250 0.6185 0.1250 Ge4 0.8750 0.8750 0.3750 0.8815 0.8750 0.3750 Si8 1.1250 1.1250 0.6250 0.1250 0.1315 0.6250 Analytic Derivatives: Atom Derivatives fractional Derivatives Cartesian (eV/Ang) ----- -------- -------- -------- -------- -------- -------- Si1 0.0021 0.0000 0.0000 0.0114 0.0000 -0.0000 maximum gradient = 0.0114 Ge1 0.0000 0.0013 0.0000 0.0000 0.0073 -0.0000 Ge3 0.0013 0.0000 0.0000 0.0073 0.0000 0.0000 Ge2 0.0000 -0.0013 0.0000 -0.0000 -0.0073 0.0000 Si5 -0.0021 0.0000 0.0000 -0.0114 0.0000 0.0000 Si6 0.0000 0.0021 0.0000 0.0000 0.0114 0.0000 Ge4 -0.0013 0.0000 0.0000 -0.0073 0.0000 -0.0000 Si8 0.0000 -0.0021 0.0000 -0.0000 -0.0114 -0.0000 Atomic partial charges (electron charges): Atom s p d total ----- -------- -------- -------- -------- Si1 0.728 0.895 0.057 1.681 Ge1 0.968 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 0.896 0.058 1.682 Ge4 0.968 1.089 9.963 12.020 Si8 0.728 0.896 0.057 1.681 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 -0.279 eV with respect to the Fermi level. The conduction band (#37) minimum is located near (0.00 0.00 0.00), at 0.163 eV with respect to the Fermi level. The center of the gap is located at -0.058382 eV with respect to the Fermi level. The Fermi energy is used as the zero of the energy scale. Job completed on Wed 23 July 2025 at 23:57:04 CST after 174 s (0:02:54) Entire job completed on Wed 23 July 2025 at 23:57:04 CST after 174 s (0:02:54) and running 1 tasks.