Vdw c6 ref
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vdw_c6_ref
sets the reference atomic [math]\displaystyle{ C_6 }[/math] parameter for the London-dispersion formula in the Tkatchenko-Scheffler van der Waals correction method.
Summary
Required/optional | Type | Accepted values | Default | See also |
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Optional if TurboGAP knows the defaults for the given species, mandatory otherwise | Real array with dimension n_species
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Any real array with dimension n_species
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TurboGAP will try to set defaults for known elements, 0. otherwise; TurboGAP will print a WARNING if it does not know any defaults. | van der Waals corrections, vdw_type , vdw_rcut , vdw_sr , vdw_d , vdw_r0_ref , vdw_alpha0_ref , species , n_species
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Example
n_species = 2 species = H C vdw_type = "ts" vdw_rcut = 15. vdw_sr = 0.94 vdw_d = 20. vdw_c6_ref = 3.88 27.8 ! eV * Angstrom^6, one per species vdw_r0_ref = 1.64 1.9 ! Angstrom, one per species vdw_alpha0_ref = 0.667 1.778 ! Angstrom^3, one per species