ALGO: Difference between revisions

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*{{TAG|ALGO}}=scGW selects selfconsistent ''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 [[GW recipes#scgw|scGW calculations]]).
*{{TAG|ALGO}}=scGW selects selfconsistent ''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 [[GW recipes#scgw|scGW calculations]]).
   
   
== Example Calculations using this Tag ==
{{sc|ALGO|Examples|Examples that use this tag}}
{{TAG|bandgap of Si in GW}}, {{TAG|bandgap of Si using different DFT+HF methods}}, {{TAG|bandstructure of Si in GW (VASP2WANNIER90)}}, {{TAG|CO on Ni 111 surface}}, {{TAG|dielectric properties of Si}}, {{TAG|Dielectric properties of Si using BSE}}, {{TAG|dielectric properties of SiC}}, {{TAG|Equilibrium volume of Si in the RPA}}, {{TAG|liquid Si}}, {{TAG|fcc Ni DOS with hybrid functional}}, {{TAG|graphite interlayer distance}}, {{TAG|graphite MBD binding energy}}, {{TAG|graphite TS binding energy}}, {{TAG|MgO optimum mixing}}, {{TAG|Model BSE calculation on Si}}, {{TAG|Ni 100 surface bandstructure}}, {{TAG|Ni 111 surface high precision}}, {{TAG|Ni 100 surface relaxation}}, {{TAG|NiO HSE06}}, {{TAG|NiO LSDA}}, {{TAG|partial DOS of CO on Ni 111 surface}}, {{TAG|Relaxed geometry}}, {{TAG|Si bandstructure}}, {{TAG|Si HSE bandstructure}}, {{TAG|STM of graphene}}, {{TAG|STM of graphite}}, {{TAG|TS search using the Improved Dimer Method}}, {{TAG|TS search using the NEB Method}}, {{TAG|Vibrational Analysis of the TS}}, {{TAG|vibrational frequencies of CO on Ni 111 surface}}  
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[[The_VASP_Manual|Contents]]
[[The_VASP_Manual|Contents]]


[[Category:INCAR]] [[Category:GW]][[Category:ACFDT]]
[[Category:INCAR]] [[Category:GW]][[Category:ACFDT]]

Revision as of 14:35, 17 March 2017

ALGO = Normal | VeryFast | Fast | Conjugate | All | Damped | Subrot | Eigenval | None | Nothing | CHI | GW0 | GW | scGW0 | scGW
Default: ALGO = Normal 

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=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=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' and 'Nothing' (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

  • ALGO=CHI calculates the response functions only.
  • ALGO=GW0 selects single-shot G0W0 calculations or partially selfconsistent 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 GW0 calculations).
  • ALGO=GW selects single-shot G0W0 calculations or partially selfconsistent 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 GW calculations).
  • ALGO=scGW0 selects selfconsistent 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 scGW0 calculations).
  • ALGO=scGW selects selfconsistent 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 scGW calculations).

Examples that use this tag


Contents