NELMDL
NELMDL = [integer]
| Default: NELMDL | = -5 | if ISTART=0, INIWAV=1, and IALGO=8 |
| = -12 | if ISTART=0, INIWAV=1, and IALGO=48 |
Description: NELMDL specifies the number of non-selfconsistent steps at the beginning.
If the orbitals are initialized using a random number generator (the default in VASP), the initial orbitals are usually unreasonable and the iterative matrix diagonalization will required 5-10 steps to obtain reasonable orbitals. The charge density corresponding to the initial orbitals is also, at best, erratic. It is hence advisable to perform a few electronic steps while keeping the initial Hamiltonian fixed. This initial Hamiltonian is usually determined from a superposition of atomic charge densities (see ICHARG).
Such a 'delay' is absolutely necessary. if the SCF-convergence is bad (e.g. surfaces or metallic clusters, low dimensional system). Without setting a delay VASP will most likely not converge or at least the convergence speed is slowed significantly.
NELMDL might be set to a positive or negative value. A negative value employs the delay only in the first ionic step (usually the recommended option). A positive number means that a delay is applied after each ionic movement. This can improve the convergence speed in vasp.6 (see below), but is not recommended in vasp.5.
For calculations using a direct minimization of the Hamiltonian (ALGO=ALL or ALGO=DAMPED), the Davidson algorithm is used during the delay phase and the Hamiltonian is kept fixed during these steps.
VASP.6 special considerations:
- For calculations using a direct minimization of the Hamiltonian (ALGO=ALL or ALGO=DAMPED): if NELMDL is set, the Davidson algorithm is used in the first NELMDL steps. Using a positive NELMDL (i.e. delay in every ionic step), does not work reliably though in vasp.5, due to issues in the orbital and charge density prediction. In vasp.6, using NELMDL=1 (or NELMDL=2) and direct minimization, often improves the stability and efficiency of molecular dynamics simulations simulations or relaxations using ALGO=ALL or ALGO=DAMPED.
- For HF type calculations, if NELMDL is larger or equal 3, VASP will perform NELMDL non-selfconsistent steps using the Davidson algorithm and a local Hamiltonian calculated using the semi-local DFT functional corresponding to the chosen hybrid functional (i.e. PBE for HSE and PBE0). This is expedient, if the ions move by a large distance between the ionic steps. Setting NELMDL =3, can thus improve the stability and performance for molecular dynamics simulations and relaxations using HF type Hamiltonians. Try to use ALGO=All and NELMDL=3, if you encounter convergence issues for relaxations and molecular dynamics simulations use HF type Hamiltonians.