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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...

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...

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...

_{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...