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Sep 6, 2024 · The ALGO tag is a convenient option to specify the electronic minimization algorithm (as of VASP.4.5) and/or to select the type of GW calculations.
Jul 16, 2024 · Per default VASP uses the blocked-Davidson algorithm (ALGO = Normal). After the eigenstates and eigenvalues have been determined with sufficient accuracy ...
Feb 2, 2024 · Next lines stands for the method or algorithms used to solve the eigenvalue problem in the electronic structure calculations, in your case you have used AlGO= ...
Apr 16, 2024 · This work tackles the performance and energy consumption analysis of a legacy scientific application, the VASP (Vienna Ab-initio Simulation Package)
Sep 16, 2024 · ALGO = Normal ! Default ALGO = Normal !ISYM = 0 ! 0 for no symmetry. LREAL = Auto ! determines whether the projection operators are evaluated in real-space ...
Jul 2, 2024 · The Vienna Ab initio Simulation Package, better known as VASP, is a package written primarily in Fortran for performing ab initio quantum mechanical ...
Jan 13, 2024 · While performing DFT+U+SOC calculation in VASP for the material Mn3Sb my calculation is not at all converging. Here I am attaching the necessary input files ...
Aug 16, 2024 · Check if a run has positive absolute energy. If so, change ALGO from Fast to Normal or kill the job. Initializes the handler with the output file to check.