The algorithm selected by iscf are the iterative kind, among which Pulay mixing is one of the most efficient.
Also, an efficient preconditioner will speed up the convergence.
Among different choices, a generalized Kerker preconditioner is implemented, see diemac, diemix and dielng.
In order to perform a non-self-consistent calculations of wavefunctions and corresponding eigenvalues
in a fixed potential, as for representing a full band structure, the loop over density/potentials self-consistency
must be disabled, for which iscf=-2 must be chosen.
Among the algorithms to find the wavefunctions, selected by wfoptalg, the conjugate-gradient and the LOBPCG ones are the favourite. Use the Chebyshev filtering for massive parallel runs.
Inner electronic eigenvalues can be computed thanks to the minimisation of the residual with respect to a
target energy value, see eshift.
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Basic input variables:
... iscf [Integer for Self-Consistent-Field cycles]
... wfoptalg [WaveFunction OPTimisation ALGorithm]
Useful input variables:
... dielng [model DIElectric screening LeNGth]
... diemac [model DIElectric MACroscopic constant]
... diemix [model DIElectric MIXing factor]
... npulayit [Number of PULAY ITerations for SC mixing]
Input variables for experts:
... densfor_pred [DENSity and FORces PREDictor]
... diecut [DIElectric matrix energy CUToff]
... diegap [DIElectric matrix GAP]
... dielam [DIElectric matrix LAMbda]
... eshift [Energy SHIFT]
... iprcel [Integer for PReConditioning of ELectron response]
... isecur [Integer for level of SECURity choice]
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tests/v2/Input: t51.in
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