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that the charge density will be kept constant during the entire electronic minimization. There are several reasons why to keep the charge density constant:...

freedom. The decomposition is achieved by means of one of several projection methods selected by LORBIT. All these projections rely on the fact that most of...

NELMIN tag. In some cases, e.g., in molecular-dynamics runs, or ionic-minimization methods, we recommend increasing the NELMIN tag to a value between 4 and...

Installation, input files, output files, INCAR tags, How to's, etc. Electronic minimization Self-consistency cycle, blocked-Davidson algorithm, RMM-DIIS, direct...

recommend the tetrahedron method with Blöchl corrections (ISMEAR=-5). This method also gives a good account of the electronic density of states (DOS). The...

convergence to the electronic ground state fails. Below you find some strategies to overcome convergence issues in the electronic minimization. Step 1: Simplify...

calculated forces and stress tensor). The conjugate gradient method requires a line minimization, which is performed in several steps: First a trial step into...

For this means two methods are mainly used: Super-cell core-hole (SCH) method . Bethe-Salpeter equation (BSE) method. In this method a chosen core electron...

cutoff sphere is between 500 and 2000). One of the major obstacles to the method working in real space is that the projection operators must be optimized...

charges are represented if ultrasoft pseudopotentials (USPPs) or the PAW method are used. In case USPPs are used, the local potentials (exchange-correlation...

orbitals at the k-points in the irreducible part of the Brillouin zone. This method of symmetrization is used when LHFCALC=.TRUE. For ISYM=0, VASP does not...

charges are represented if ultrasoft pseudopotentials (USPPs) or the PAW method are used. In case USPPs are used, the local potentials (exchange-correlation...

charges are represented if ultrasoft pseudopotentials (USPPs) or the PAW method are used. In case USPPs are used, the local potentials (exchange-correlation...

_{N+1}=\rho _{N+1}+{\dot {\rho }}_{N+1/2}} , where the index N is the electronic iteration, and F is the force acting on the charge. For BMIX≈0, no model...

possible choice is to set RWIGS such that the overlap between the spheres is minimized. a more elaborate way is to apply a Bader-type charge analysis to estimate...

steepest descent eigenvalue minimization IALGO=46 residuum-minimization + preconditioning IALGO=48 preconditioned residuum-minimization (ALGO=F) IALGO=48 is usually...

perform ab-initio calculations, so the first step is to set up the electronic minimization scheme. Ab-initio calculation setup In general, everything that...

accuracy of the sum. Several methods have been proposed to solve this dazzling problem. Within the linear tetrahedron method, the term ϵ n k {\displaystyle...

LNONCOLLINEAR = True in the INCAR file and use the vasp_ncl executable. The electronic minimization treats the full 2x2 spin density n σ σ ′ ( r ) = ∑ n = 1 N ψ n σ...

in Pulay's mixing method), up to now Pulay's scheme was always superior to Broyden's 2nd method. WC=0 Switch to Broyden's 2nd method, i.e., set the weight...

one of the essential tasks in many calculations concerning the electronic minimization. A regular mesh is the most common choice to select k points: Regular...

ultrasoft-pseudopotentials (USPP) and the linearized augmented-plane-wave (LAPW) method. The method was first proposed and implemented by Blöchl. The formal relationship...

conventional selfconsistent or non-selfconsistent calculations (a residual minimization scheme is used to solve the linear equation, other schemes such as Davidson...

POMASS = [real array] Default: POMASS = values read from POTCAR  Description: POMASS describes the mass of each atomic sphere in atomic units. ZVAL and...

spanned by all orbitals. This is often referred to as the Rayleigh–Ritz method. This step increases the convergence rate and thus is expedient in most...

DFT+HF method. For other hybrid functionals Exercise : Check the values presented here. INCAR NiO HSE06 AFM SYSTEM = "NiO" Electronic minimization ENCUT...

implemented in VASP are the blocked-Davidson algorithm and the residual-minimization method with direct inversion in the iterative subspace (RMM-DIIS). Per default...

resulting in more localized projector functions than with the King-Smith et al. method. Depending on their value, VASP interprets ROPT entries in one of two ways:...

DOS by varying the Ueff value. INCAR NiO GGA+U AFM SYSTEM = "NiO" Electronic minimization ENCUT = 450 EDIFF = 1E-5 LORBIT = 11 LREAL = .False. ISTART = 0...

efficiency of the method by constraining only the direction, then the direction and the size of spins. INCAR NiO GGA+U Constr. SYSTEM = "NiO" Electronic minimization...

Instructions for setting up an NpT ensemble The Parinello-Rahman algorithm is the method of choice when setting up an NpT molecular-dynamics run. To use the Parinello-Rahman...

The implementation of the Residual Minimization Method with Direct Inversion in the Iterative Subspace (RMM-DIIS) in VASP is based on the original work...

Phys. Rev. B 6, 9, 1972, 3447) INCAR NiO GGA+U AFM SYSTEM = "NiO" Electronic minimization ENCUT = 450 EDIFF = 1E-4 LORBIT = 11 LREAL = .False. ISTART = 0...

to represent the augmented pseudo charge densities of the USPP and PAW methods). In fact, for LAECHG=.TRUE., VASP will reconstruct three distinct all-electron...

QMAXFOCKAE = [real array]  Description: The parameter QMAXFOCKAE controls at which wave vectors the local augmentation charges are fitted to obtain an...

calculations. The calculations consist in principle of two steps: Self-consistent electronic cycle with core hole. Calculation of dielectric function of core electron...

evaluation of the one-center terms on the radial support grids in the PAW method. Useful settings for LMAXPAW are for instance: LMAXPAW= 0 In this case,...

King-Smith and Vanderbilt, building on the work of Resta, showed that the electronic contribution to the difference in polarization ΔPe, due to a finite adiabatic...

ismear i {\displaystyle i} ) . The first loop is done using the tetrahedron method with Blöchl corrections. IBRION, NSW, ISMEAR, SIGMA Examples that use this...

to the OUTCAR file (if LORBIT=11 is set) every 5 steps for all electronic minimization algorithms. In some cases, the "blow-up" step in the k-point generation...

Furthermore, Green’s functions methods based on many-body perturbation theory are available in VASP. For instance, the GW method, random-phase approximation...

By electronic minimization we denote the process of determining the electronic ground state. VASP offers various algorithms for electronic minimization...

PREC=Accurate or PREC=High. The INCAR file can be very simple: SYSTEM = Pd: atom #Electronic minimisation ENCUT = 200.00 eV #energy cut-off for the calculation EDIFF...

given here: Available PAW potentials A comprehensive description of the PAW method is given here: PAW formalism. Major control tags for PAW: PAW control tags...

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