up

Author: mfherbst

docs/src/examples/aluminium_dftk.md

@@ -15,27 +15,22 @@ system = rattle!(bulk(:Al; cubic=true), 0.2u"Å")
 Next we create a calculator employing the
 [density-functional toolkit](https://dftk.org/)
 to compute energies and forces at using the LDA density functional.
+As pseudopotentials we use the [PseudoDojo](http://pseudo-dojo.org) as available
+in the [PseudoPotentialData](https://github.com/JuliaMolSim/PseudoPotentialData.jl/)
+package.
 ```@example dftk-aluminium
 using DFTK
+using PseudoPotentialData
 
-model_kwargs = (; functionals=[:lda_x, :lda_c_pw], temperature=1e-3)
+pseudopotentials = PseudoFamily("dojo.nc.sr.lda.v0_4_1.oncvpsp3.standard.upf")
+model_kwargs = (; functionals=LDA(), temperature=1e-3, pseudopotentials)
 basis_kwargs = (; kgrid=(3, 3, 3), Ecut=10.0)
 scf_kwargs   = (; mixing=KerkerMixing())
 calc = DFTKCalculator(; model_kwargs, basis_kwargs, scf_kwargs)
-nothing
-```
-
-We attach pseudopotentials to the aluminium system,
-i.e. we tell DFTK, that each aluminium atom should be modelled using
-a pseudopotential rather than the full Coulomb potential.
-
-```@example dftk-aluminium
-system = attach_psp(system; Al="hgh/lda/al-q3")
-nothing
 ```
 
 !!! info "Crude computational parameters"
-    Note, that these numerical parameters are chosen rather crudely in order
+    Note, that the numerical parameters above are chosen rather crudely in order
     to give a fast runtime on CI systems. For production calculations one would
     require larger computational parameters.
 

docs/src/examples/other_solvers.md

@@ -11,12 +11,12 @@ to compute energies and forces at using the LDA density functional.
 
 ```@example other-solvers
 using DFTK
+using PseudoPotentialData
 
-model_kwargs = (; functionals=[:lda_x, :lda_c_pw])
+pseudopotentials = PseudoFamily("dojo.nc.sr.lda.v0_4_1.oncvpsp3.standard.upf")
+model_kwargs = (; functionals=LDA(), pseudopotentials)
 basis_kwargs = (; kgrid=(1, 1, 1), Ecut=20.0)
-scf_kwargs   = (; tol=1e-6)
-calc = DFTKCalculator(; model_kwargs, basis_kwargs, scf_kwargs)
-nothing
+calc = DFTKCalculator(; model_kwargs, basis_kwargs)
 ```
 
 and we build the hydrogen molecular system,
@@ -31,7 +31,6 @@ bounding_box = [[10.0, 0.0, 0.0], [0.0, 10.0, 0.0], [0.0, 0.0, 10.0]]u"Å"
 system = periodic_system([:H => [0, 0, 1.]u"bohr",
                           :H => [0, 0, 3.]u"bohr"],
                          bounding_box)
-system = attach_psp(system; H="hgh/lda/h-q1")
 nothing
 ```