Nov 15, 2023 · Description: EDIFF specifies the global break condition for the electronic SC-loop. EDIFF is specified in units of eV. The relaxation of the electronic ...

Duration: 5:16
Posted: Apr 15, 2024

Aug 16, 2023 · I have been running a job by VASP. My structure is a cluster(46 atoms) + one metal. when i want to optimize it, at the middle of the run, i saw this ...

May 8, 2024 · EDIFF. 1E-8. Strict force criteria to accurately find force differences (curvature). EDIFFG. -1E-8. Make sure that vasp does not quit if the forces are low. NSW.

May 6, 2024 · I'm encountering convergence issues in my VASP relaxation calculations, specifically related to the message 'BRIONS problems: POTIM should be increased.' I've ...

Mar 25, 2024 · # Electronic Convergence The electronic convergence criteria apply to self-consistent field (SCF) calculations and any other calculations that perform multiple ...

Jul 11, 2024 · First, we need input parameter file and we name it relax.json here. All the relaxation calculations should be taken either by VASP , ABACUS , or LAMMPS ...

May 8, 2024 · The setup for a dimer calculation is similar to a regular VASP calculation. ... If this does not happen, the forces are not accurate enough, and ediff should be ...

Oct 11, 2023 · EDIFF=0.1E-04, the default stop value for difference in total energy between steps. EDIFFG=-0.01, if negative value, stop criterium for ionic relaxation if ...