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May 23, 2024 · The ions are not moved, but NSW outer loops are performed. In each outer loop the electronic degrees of freedom are re-optimized (for NSW>0 this obviously ...
Nov 30, 2023 · ... NSW = 5000 # maximal number of steps ISIF = 2 NELECT = 22 # the overall charge of this # system is -1 hence the number # of electrons is increased (not ...
Jul 15, 2023 · I am calculating the Li2S decomposition Barrier but some problems appeared. First Issue:- My calculation is not able to converged until 1000 iteration (NSW=1000) ...
Jun 17, 2024 · The Vienna Ab initio Simulation Package (VASP), is a package for performing ab initio quantum mechanical calculations using either Vanderbilt pseudopotentials, ...
Apr 22, 2024 · DYNAMICAL MATRIX. The dynamical matrix code in VASP allows for the calculation of harmonic frequencies of and the prefactor of a reaction.
Oct 11, 2023 · NSW=15, max number of ionic steps. EDIFF=0.1E-04, the default stop value for difference in total energy between steps. EDIFFG=-0.01, if negative value, stop ...
Apr 14, 2024 · VaspInteractive is a faster yet fully-compatible replacement for the original Vasp calculator from the Atomic Simulation Environment ( ase ) by leveraging ...
Apr 25, 2024 · The VASP parameters include ibrion/nsw options that will cause each call to VASP to use the internal geometry optimiser; In the Python script you use an ASE ...
Dec 6, 2023 · ezvasp · 1) KPPRA stands for "K-Point Per Reciprocal Atom". · 2) DOSTATIC indicates that a static run must be done after the relaxation run (NSW tag is removed ...
Dec 21, 2023 · I have NSW = 100 in this calculation as well. Could it be that VASP is simply trying to reach 100 steps before the time limit is reached? Thanks. density- ...