./Job.out output for 595: buLK5_FeWO4_001_2L_opt
Status: running[Fri Sep 27 12:06:59 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. 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. 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 400.000 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 0.186 x 0.183 x 0.310 per Angstrom. The k-mesh is forced to have an odd number of points in each direction. Symmetry is not used, i.e. the k-point set is not reduced and symmetrizations do not occur. Using Gaussian smearing with a width of 0.05 eV. Other non-default parameters: Extrafine augmentation grid for accurate forces is TRUE Do not use symmetry is TRUE ========================================== Using version 4.0 GGA-PBE / PAW potentials: Fe PAW_PBE Fe 06Sep2000 W PAW_PBE W 08Apr2002 O PAW_PBE O 08Apr2002