[Tue Dec 03 17:13:30 CST 2024] [MD] [warn] 'Starting MedeA Core 3.6.0' MedeA version 3.6.0 #------------------------------------------------------------------------------- # This calculation has 1 stage #------------------------------------------------------------------------------- Stage 1: VASP 6 #------------------------------------------------------------------------------- # Running the calculation #------------------------------------------------------------------------------- Stage 1: VASP 6 Sucessfully opened MedeA database from /home/medea/MD/Databases/MedeA.db VASP 6 CALCULATION PROTOCOL: ============================ 1. Geometry optimization (atom positions) 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 249.844 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 2x2x2 mesh. This corresponds to actual k-spacings of 0.386 x 0.386 x 0.386 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. ========================================== Using version 4.0 GGA-PBE / PAW potentials: Ag PAW_PBE Ag 02Apr2005 There are 4 symmetry-unique k-points The plane wave cutoff is 249.84 eV VASP energy: -86.160048 eV for Ag32 cell Initial VASP energy: -86.160048 eV for Ag32 cell Relaxation energy: -0.000000 eV gained after 1 optimization steps. Electronic contributions: Empirical Formula Cell Ag (Ag)32 ----------------- ----------------- VASP Energy -2.692502 -86.160048 eV = -259.787 -8313.179 kJ/mol Cell parameters: Parameter Value ---------- ------------ a 8.142000 b 8.142000 c 8.142000 alpha 90.000000 beta 90.000000 gamma 90.000000 Volume 539.750839 Ang^3 Density: 10.619 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: 2.144 GPa = 21.443 kbar XX YY ZZ YZ XZ XY Stress: -2.144 -2.144 -2.144 -0.000 -0.000 -0.000 GPa = -21.443 -21.443 -21.443 -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 ----- -------- -------- -------- -------- -------- -------- Ag1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Ag2 0.0000 0.2500 0.2500 0.0000 0.2500 0.2500 Ag3 0.2500 0.0000 0.2500 0.2500 0.0000 0.2500 Ag4 0.2500 0.2500 0.0000 0.2500 0.2500 0.0000 Ag5 0.0000 0.0000 0.5000 0.0000 0.0000 0.5000 Ag6 0.0000 0.2500 0.7500 0.0000 0.2500 0.7500 Ag7 0.2500 0.0000 0.7500 0.2500 0.0000 0.7500 Ag8 0.2500 0.2500 0.5000 0.2500 0.2500 0.5000 Ag9 0.0000 0.5000 0.0000 0.0000 0.5000 0.0000 Ag10 0.0000 0.7500 0.2500 0.0000 0.7500 0.2500 Ag11 0.2500 0.5000 0.2500 0.2500 0.5000 0.2500 Ag12 0.2500 0.7500 0.0000 0.2500 0.7500 0.0000 Ag13 0.0000 0.5000 0.5000 0.0000 0.5000 0.5000 Ag14 0.0000 0.7500 0.7500 0.0000 0.7500 0.7500 Ag15 0.2500 0.5000 0.7500 0.2500 0.5000 0.7500 Ag16 0.2500 0.7500 0.5000 0.2500 0.7500 0.5000 Ag17 0.5000 0.0000 0.0000 0.5000 0.0000 0.0000 Ag18 0.5000 0.2500 0.2500 0.5000 0.2500 0.2500 Ag19 0.7500 0.0000 0.2500 0.7500 0.0000 0.2500 Ag20 0.7500 0.2500 0.0000 0.7500 0.2500 0.0000 Ag21 0.5000 0.0000 0.5000 0.5000 0.0000 0.5000 Ag22 0.5000 0.2500 0.7500 0.5000 0.2500 0.7500 Ag23 0.7500 0.0000 0.7500 0.7500 0.0000 0.7500 Ag24 0.7500 0.2500 0.5000 0.7500 0.2500 0.5000 Ag25 0.5000 0.5000 0.0000 0.5000 0.5000 0.0000 Ag26 0.5000 0.7500 0.2500 0.5000 0.7500 0.2500 Ag27 0.7500 0.5000 0.2500 0.7500 0.5000 0.2500 Ag28 0.7500 0.7500 0.0000 0.7500 0.7500 0.0000 Ag29 0.5000 0.5000 0.5000 0.5000 0.5000 0.5000 Ag30 0.5000 0.7500 0.7500 0.5000 0.7500 0.7500 Ag31 0.7500 0.5000 0.7500 0.7500 0.5000 0.7500 Ag32 0.7500 0.7500 0.5000 0.7500 0.7500 0.5000 Analytic Derivatives: Atom Derivatives fractional Derivatives Cartesian (eV/Ang) ----- -------- -------- -------- -------- -------- -------- Ag1 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 Ag2 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 Ag3 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 Ag4 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 Ag5 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 Ag6 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 Ag7 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 Ag8 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 Ag9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Ag10 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 Ag11 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 Ag12 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 Ag13 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 Ag14 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Ag15 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 Ag16 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 Ag17 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 Ag18 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 Ag19 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 Ag20 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 Ag21 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 Ag22 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 Ag23 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Ag24 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 Ag25 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 Ag26 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 Ag27 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 Ag28 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 Ag29 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 Ag30 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 Ag31 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 Ag32 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 Atomic partial charges (electron charges): Atom s p d total ----- -------- -------- -------- -------- Ag1 0.330 0.232 8.915 9.477 Ag2 0.330 0.232 8.915 9.477 Ag3 0.330 0.232 8.915 9.477 Ag4 0.330 0.232 8.915 9.477 Ag5 0.330 0.232 8.915 9.477 Ag6 0.330 0.232 8.915 9.477 Ag7 0.330 0.232 8.915 9.477 Ag8 0.330 0.232 8.915 9.477 Ag9 0.330 0.232 8.915 9.477 Ag10 0.330 0.232 8.915 9.477 Ag11 0.330 0.232 8.915 9.477 Ag12 0.330 0.232 8.915 9.477 Ag13 0.330 0.232 8.915 9.477 Ag14 0.330 0.232 8.915 9.477 Ag15 0.330 0.232 8.915 9.477 Ag16 0.330 0.232 8.915 9.477 Ag17 0.330 0.232 8.915 9.477 Ag18 0.330 0.232 8.915 9.477 Ag19 0.330 0.232 8.915 9.477 Ag20 0.330 0.232 8.915 9.477 Ag21 0.330 0.232 8.915 9.477 Ag22 0.330 0.232 8.915 9.477 Ag23 0.330 0.232 8.915 9.477 Ag24 0.330 0.232 8.915 9.477 Ag25 0.330 0.232 8.915 9.477 Ag26 0.330 0.232 8.915 9.477 Ag27 0.330 0.232 8.915 9.477 Ag28 0.330 0.232 8.915 9.477 Ag29 0.330 0.232 8.915 9.477 Ag30 0.330 0.232 8.915 9.477 Ag31 0.330 0.232 8.915 9.477 Ag32 0.330 0.232 8.915 9.477 Analysis of the electronic structure: The system is a metal. The Fermi energy is located in the band interval (#168 - #192) spanning the energy interval (-0.265:1.305)eV with respect to the Fermi level. The Fermi energy is used as the zero of the energy scale. Job completed on Tue 03 December 2024 at 17:13:59 CST after 21 s (0:00:21) Entire job completed on Tue 03 December 2024 at 17:13:59 CST after 25 s (0:00:25) and running 1 tasks.