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 ...

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 ...

Duration: 5:16
Posted: Apr 15, 2024

May 6, 2024 · The problem comes up because you are using such a small EDIFFG, first consider if you really need this small of an EDIFFG. If so, you can try the following.

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 ...

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

Oct 11, 2023 · EDIFFG=-0.01, if negative value, stop criterium for ionic relaxation if forces are smaller than |EDIFFG|. KPOINTS. k-points 0 Monkhorst Pack 11 11 11 0 0 0 ...

Dec 6, 2023 · This option will convert the cell you entered into a cell that has the symmetry needed for vasp to work properly. The atom positions are altered correspondingly ...

Feb 2, 2024 · I have noticed that when I set EDIFFG = 1E-3 eV the calculation only converges when both |dE| and |g(F)| are less than this value. Is there any information ...