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ALGO = Normal | VeryFast | Fast | Conjugate | All | Damped | Subrot | Eigenval | Exact | None | Nothing | CHI | G0W0 | GW0 | GW | scGW0 | scGW | G0W0R...

6 {\displaystyle 10^{-6}} should be obtained in 10-15 iterations. In the Many-Body Perturbation Theory calculations (GW,RPA, and BSE), a large number of...

order to obtain precise results. On the other hand, for large systems with many atoms and/or when using METAGGA functionals, attaining an energy convergence...

Tkatchenko-Scheffler method with iterative Hirshfeld partitioning, Many-body dispersion energy, Many-body dispersion energy with fractionally ionic model for polarizability...

compilation, e.g., the use of MPI, the advanced molecular dynamics features, etc. Many precompiler flags are set by default in the templates provided for the makefile...

The many-body dispersion energy method (MBD@rsSCS) of Tkatchenko et al., invoked by setting IVDW=202, is based on the random-phase expression for the correlation...

NOMEGA = [integer]  Description: NOMEGA specifies the number of (imaginary) frequency and imaginary time grid points. Typically NOMEGA should be chosen...

05 ALGO = BSE NBANDSO = 4  ! determines how many occupied bands are used NBANDSV = 8  ! determines how many unoccupied (virtual) bands are used OMEGAMAX...

blocked-Davidson algorithm (ALGO=Normal) is generally rather slow, and in many cases the Pulay mixer will be unable to determine the proper ground-state...

any additional scaling. Ion species and numbers: This section defines how many ions of each species are present. The first line lists the species names...

CSHIFT = [real]  Description: CSHIFT sets a Lorentzian broadening in eV of the dielectric tensor via the complex shift η in the Kramers-Kronig transformation...

etc. Electronic minimization Electronic minimization is the central task in many calculations. Here, you find pages describing the self-consistency cycle...

LMAXMIX, but the following cases are exceptions: DFT+U calculations require, in many cases, an increase of LMAXMIX to 4 for d-electrons (or 6 for f-elements)...

LIBMBD_METHOD selects one of the methods available in the library libMBD of many-body dispersion methods. LIBMBD_METHOD can be set to a label (string) corresponding...

number of frequency grid points is determined by the parameter NEDOS. In many cases it is desirable to increase this parameter significantly from its default...

correlation function is minimal. Only for molecular dynamics simulations with many 1000 steps or when using machine-learned force fields, it might be expedient...

NBANDSO = [integer]  Description: NBANDSO determines how many occupied orbitals are included in the Casida/BSE calculations or time propagation (ALGO=TIMEEV...

NBANDSV = [integer]  Description: NBANDSV determines how many unoccupied orbitals are included in the Casida/BSE calculations or timepropagation. For the...

IBSE = 0 | 1 | 2 | 3 Default: IBSE = 2  Description: IBSE can be used to select the algorithm for solving the Bethe-Salpeter or Casida equation. The following...

}}}-\epsilon_{n{\mathbf{k}}} - \omega - i \eta }. } ENCUTGW controls how many G {\displaystyle \mathbf{G}} vectors are included in the the response function...