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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 meta-GGA functionals, attaining an energy convergence...

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. is based on the random-phase expression for the correlation energy E c = ∫ 0 ∞...

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

(available as of VASP.5.3.5) IVDW=202 : Many-body dispersion energy method (MBD@rSC) (available as of VASP.5.4.1) IVDW=263 : Many-body dispersion energy with fractionally...

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...

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

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 the (small) complex shift η in the Kramers-Kronig transformation and Hilbert transformation in linear response...

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...

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...

conjugated gradient, which is considered to be obsolete). NPAR determines how many bands are treated in parallel. The current default is NPAR=number of cores...

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

OMEGAMAX = [real] Default: OMEGAMAX = outermost node in dielectric function ϵ ( ω ) {\displaystyle \epsilon (\omega )} /1.3  Description: OMEGAMAX specifies...

restoration). This flag generally only applies to the Fock-exchange part as well as many-body post DFT methods (GW, RPA, MP2, etc.). In the PAW method, the difference...