A wavelet basis (instead of a plane wave basis) can be used in ABINIT. With a wavelet basis, one can perform basic static DFT calculations with selected norm-conserving pseudopotentials (HGH or GTH pseudopotentials [Genovese2008]), but also with PAW atomic data [Rangel2016]). Available also : the finite size corrections to the total energy, restart on wavefunctions following the ETSF norm and geometry relaxation using BFGS. Molecular dynamic is also available for test purposes.
However, DFPT or excited-state calculations (except Δ-SCF) cannot be performed.
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Compulsory input variables:
... usewvl [Use WaVeLet basis set]
Basic input variables:
... wvl_crmult [WaVeLet Coarse grid Radius MULTiplier]
... wvl_frmult [WaVeLet Fine grid Radius MULTiplier]
... wvl_hgrid [WaVeLet H step GRID]
Useful input variables:
... nwfshist [Number of WaveFunctionS HISTory]
... tl_radius [TaiL expansion RADIUS]
Input variables for experts:
... tl_nprccg [TaiL maximum Number of PReConditionner Conjugate Gradient iterations]
... wvl_bigdft_comp [WaVeLet BigDFT Comparison]
... wvl_ngauss [WaVeLet Number of GAUSSians]
... wvl_nprccg [WaVeLet maximum Number of PReConditionner Conjugate Gradient iterations]
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tests/bigdft/Input: t01.in t02.in t03.in t04.in t05.in t06.in t07.in t09.in t10.in t11.in t12.in t14.in t16.in t17.in t18.in t31.in t32.in t33.in t34.in
tests/bigdft_paral/Input: t01.in
t02.in
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