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Mar 22, 2024 · Description: MDALGO specifies the molecular-dynamics-simulation protocol (in case IBRION=0 and VASP was compiled with -Dtbdyn). MDALGO=0: Standard molecular ...
May 8, 2024 · Constrained and bias molecular dynamics (Constrained molecular dynamics, Metadynamics ... IBRION · ICONST · INCREM · ISIF · IWAVPR. K. KBLOCK. L. LANGEVIN GAMMA ...
Jan 22, 2024 · If you are on VASP, there is a script from Qijing Zheng to whom goes the credit, with this script you can estimate the value of SMASS.
Mar 14, 2024 · Determines the specific algorithm for how the ions (nuclei) are updated and moved. IBRION=0: time-dependent molecular dynamics, IBRION=1: quasi-Newton (RMM-DIIS) ...
Apr 18, 2024 · I am using a constant potential version of VASP (cp-VASP) for a restricted molecular dynamics simulation to study the dissolution process of Cu from the ...
Feb 14, 2024 · I am investigating a bulk structure by ab initio molecular dynamics (AIMD) implemented in VASP. ... (IBRION=2). And then using the CONTCAR as initial ...
Jan 20, 2024 · ... molecular dynamics simulation in VASP at a temperature of 300 K. The ... VASP using the IBRION = 6 setting). Phonon band structures were computed using ...
Jun 10, 2024 · Whether ionic step convergence has been reached, i.e. VASP exited before reaching the max ionic steps for a relaxation run. In case IBRION=0 (MD) or EDIFFG ...
Nov 8, 2023 · Specify the number of electrons. ISMEAR. Specify smearing method. IBRION. Specify the mode of calculation. (SCF calculation, MD calculation, structural ...
Jul 22, 2024 · I want to calculate this threshold displacement energies using ab-initio molecular dynamics implemented in vasp . ... IBRION = 2 (Algorithm: 0-MD; 1-Quasi ...