ALGO: Difference between revisions

Revision as of 15:42, 16 November 2020

Description: the ALGO tag is a convenient option to specify the electronic minimisation algorithm (as of VASP.4.5) and/or to select the type of GW calculations.

ALGO=Normal selects IALGO=38 (blocked Davidson iteration scheme).

ALGO=VeryFast selects IALGO=48 (RMM-DIIS).

ALGO=Fast selects a faily robust mixture of the Davidson and RMM-DIIS algorithms. In this case, Davidson (IALGO=38) is used for the initial phase, and then VASP switches to RMM-DIIS (IALGO=48). Subsequencly, for each ionic update, one IALGO=38 sweep is performed for each ionic step (except the first one).

ALGO=Conjugate or ALGO=All selects an "all band simultaneous update of orbitals" (IALGO=58, in both cases the same conjugate gradient algorithm is used).

ALGO=Damped selects a damped velocity friction algorithm (IALGO=53).

ALGO=Exact performs an exact diagonalization (IALGO=90).

ALGO=Subrot selects subspace rotation or diagonalization in the sub-space spanned by the orbitals (IALGO=4).

ALGO=Eigenval allows to recalculate one electron energies, density of state and perform selected postprocessing using the current orbitals (IALGO=3) e.g. read from the WAVECAR file.

ALGO=None or ALGO=Nothing allows to recalculate the density of states or perform selected postprocessing, using the current orbitals and one electron energies (IALGO=2) e.g. read from the WAVECAR file.

Mind: except for 'None', 'Nothing' and 'Exact' (which must be spelled out), the first letter determines the applied algorithm. Conjugate, Subrot, Eigenval, None and Nothing are only supported by vasp.5.2.9 and newer versions.

ALGO for response functions and GW calculations and ACFDT/RPA calculations

Following tags are available as of VASP.5.X.

ALGO=CHI calculates the response functions only.

ALGO=TDHF selects TDHF calculations using the VASP internal Cassida code see BSE calculations, (available as of VASP.5.2.12)

ALGO=BSE selects BSE calculations using the VASP internal Cassida code see BSE calculations

ALGO=Timeev performs a delta-pulse in time and then performs timepropagation

ALGO=ACFDT selects RPA total energy calculations see ACFDT/RPA calculations

ALGO=RPA synonymous to ACFDT see ACFDT/RPA calculations (available as of VASP.5.3.1)

GW tags have been renamed in VASP as follows

< 5.2.12	scGW	scGW0	GW	GW0	N/A	N/A
>= 5.2.12, < 6	QPGW	QPGW0	GW	GW0	N/A	N/A
>= 6	QPGW[R]	QPGW0[R]	EVGW	EVGW0	scGWR	scGW0R

ALGO=EVGW0 selects single-shot G₀W₀ calculations or partially self-consistent GW calculations. The orbitals (wavefunctions) of the previous groundstate calculations are maintained, and G0W0 calculations are performed. If NELM is set, several iterations are performed, and the QP energies are updated in the calculation of G (for details see EVGW0 calculations).

ALGO=EVGW selects single-shot G₀W₀ calculations or partially self-consistent GW calculations. The orbitals of the previous groundstate calculations are maintained, and G0W0 calculations are performed. If NELM is set, several iterations are performed, and the QP energies are updated in the calculation of G AND W (for details see self-consistent EVGW and QPGW calculations).

ALGO=QPGW0 selects self-consistent GW calculations including off-diagonal components of the selfenergy. A full update of the QP energies AND one electron orbitals is performed in the calculation of G only (for details see QPGW0 calculations).

ALGO=QPGW selects self-consistent GW calculations including off-diagonal components of the selfenergy. A full update of the QP energies AND one electron orbitals is performed in the calculations of G AND W (for details see QPGW calculations).

Following tags are available as of VASP.6

ALGO=RPAR selects low scaling RPA total energy calculations (for details see ACFDT/RPA calculations)

ALGO=ACFTDR synonym for RPAR (for details see ACFDT/RPA calculations)

ALGO=ACFTDRK in combination with LMP2LT = .TRUE. selects the low scaling MP2 total energy calculations (for details see the MP2 ground state Tutorial)

ALGO=scGW0R (=GW0R) selects self-consistent GW₀ calculations, where only the Green's function G is updated from the corresponding Dyson. The screened potential W remains unchanged after the first iteration. NELM iteration cycles are performed (see self-consistent GW calculations).

ALGO=scGWR (=GWR) selects self-consistent GW calculations, where both, G and W are updated from the corresponding Dyson equation. NELM iteration cycles are performed. (for details see self-consistent GW calculations).

ALGO=G0W0R selects single-shot GW calculations, non-interacting G and W are determined from Kohn-Sham system and NELM tag is ignored. Use this tag for single-shot QP energies and first order corrections to density matrix (for details see single-shot GW calculations).

Examples that use this tag

@@ Line 86: / Line 86: @@
 *{{TAG|ALGO}}=ACFTDRK in combination with LMP2LT = .TRUE. selects the low scaling MP2 total energy calculations (for details see the [[MP2_ground_state_calculation_-_Tutorial|MP2 ground state Tutorial]])
-*{{TAG|ALGO}}=QPGW0R selects low scaling version of QPGW0. Quasi-particle ''GW'' calculations are performed, where off-diagonal components of the self-energy are included. A full update of the QP energies AND one electron orbitals is performed in the calculation of ''G'' only (for details see [[GW calculations#QPR|QPGW0R calculations]])
-*{{TAG|ALGO}}=QPGWR selects low scaling version of QPGW. Quasi-particle ''GW'' calculations are performed, where off-diagonal components of the self-energy are included. A full update of the QP energies AND one electron orbitals is performed in the calculation of ''G'' and ''W''  (for details see [[GW calculations#QPGWR|QPGWR calculations]])
 *{{TAG|ALGO}}=scGW0R (=GW0R) selects self-consistent GW<sub>0</sub> calculations, where only the Green's function ''G'' is updated from the corresponding Dyson. The screened potential ''W'' remains unchanged after the first iteration. {{TAG|NELM}} iteration cycles are performed (see [[GW calculations#scGW0R|self-consistent GW calculations]]).