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partial DOS of CO on Ni 111 surface > vibrational frequencies of CO on Ni 111 surface > STM of graphite > STM of graphene > collective jumps of a Pt adatom...

conservation of the Nose-Hoover thermostat. The parameter g {\displaystyle g} is usually equal to the number of degrees of freedom of the system g = 3...

Description: This tag specifies the socalled parallel or G ∥ {\displaystyle {\mathbf {G}}_{\parallel }} direction in the integration over the reciprocal space...

Description: NPPSTR specifies the number of k-points on the strings in the IGPAR direction. NPPSTR specifies the number of k-points on the strings k j = k ⊥ + j...

} ), the spin multiplicity of the orbitals, the volume of the unit cell, the number of k-point in the "perpendicular" grid, and some aspects of the symmetry...

, because of a poor SCF convergence) and/or a too large integration step (defined via POTIM). The number of thermostats is controlled by the flag NHC_NCHAINS...

change in the electronic polarization of NaF due to the displacement of the fluorine sublattice we repeat the previous calculation with the following POSCAR...

G_{1}+G_{2}} . The property of the convolution comes once again into play, when the action of the Hamiltonian onto a wavefunction is calculated. The action of the...

(XANES) is a very strong (and experimentally heavily used) method for the characterization of materials. The simulation involves the excitation of a core electron...

for cells that are not primitive cubic cells. The origin of this problem is subtle and relates to the fact that the gradient field breaks the lattice symmetry...

{\displaystyle {\mathbf {b}}_{i}} are the reciprocal-lattice vectors of the unit cell. BSE calculations Examples that use this tag...

trajectories. As a consequence, the method has no conserved quantity that could be used to guide the choice of simulation parameters, such as the size of the integration...

shortcomings: The forces calculated by VASP are a derivative of the free electronic energy F (see Forces). Therefore the forces can not be used to obtain the equilibrium...

and the volume weight common to all the tetrahedra. The volume weight is simply the ratio between the volume of a tetrahedron and the volume of the first...