├── README.md └── Systems ├── Al ├── Al.cell └── Al.param ├── Al_slab ├── Al_slab.cell └── Al_slab.param ├── Al_supercell ├── Al_supercell.cell └── Al_supercell.param ├── Au_slab ├── Au_slab.cell └── Au_slab.param ├── B12 ├── B12.cell └── B12.param ├── BaCuF4 ├── BaCuF4.cell └── BaCuF4.param ├── Bi2Te3_GeDefect ├── Bi2Te3_GeDefect.cell └── Bi2Te3_GeDefect.param ├── BiSrFeO ├── BiSrFeO.cell └── BiSrFeO.param ├── C_adsorption ├── C_adsorption.cell └── C_adsorption.param ├── Caffeine ├── Caffeine.cell └── Caffeine.param ├── CoFe ├── CoFe.cell └── CoFe.param ├── Fe2Can3 ├── Fe2Can3.cell ├── Fe2Can3.param └── Fe2Can3_148_HzDba4slo5.param~ ├── Fe2Can3_Temp100k ├── Fe2Can3_148_HzDba4slo5.param~ ├── Fe2Can3_Temp100k.cell └── Fe2Can3_Temp100k.param ├── Fe2Can3_Temp10k ├── Fe2Can3_148_HzDba4slo5.param~ ├── Fe2Can3_Temp10k.cell └── Fe2Can3_Temp10k.param ├── Fe2Can3_Temp1k ├── Fe2Can3_148_HzDba4slo5.param~ ├── Fe2Can3_Temp1k.cell └── Fe2Can3_Temp1k.param ├── FeHonSurf ├── FeHonSurf.cell └── FeHonSurf.param ├── FeOnMgO ├── FeOnMgO.cell └── FeOnMgO.param ├── Fe_cluster ├── Fe_cluster.cell └── Fe_cluster.param ├── Fe_cluster_unconverged_Ecut ├── Fe_cluster_unconverged_Ecut.cell └── Fe_cluster_unconverged_Ecut.param ├── GaAs ├── GaAs.cell ├── GaAs.cell~ ├── GaAs.param └── GaAs.param~ ├── Graphene ├── Graphene.cell ├── Graphene.param ├── graphene.cell~ └── graphene.param~ ├── IDZ ├── IDZ.cell └── IDZ.param ├── InMOF ├── InMOF.cell └── InMOF.param ├── Isolated_Fe ├── Isolated_Fe.cell └── Isolated_Fe.param ├── Isolated_Ni ├── Isolated_Ni.cell └── Isolated_Ni.param ├── Isolated_Ni_Efield ├── Isolated_Ni_Efield.cell └── Isolated_Ni_Efield.param ├── Isolated_O ├── Isolated_O.cell └── Isolated_O.param ├── Isolated_Ti ├── Isolated_Ti.cell └── Isolated_Ti.param ├── Isolated_Ti_allelectron ├── Isolated_Ti_allelectron.cell ├── Isolated_Ti_allelectron.param └── Ti_allelectron.recpot ├── Isolated_Ti_allelectron_highEcut ├── Isolated_Ti_allelectron_highEcut.cell ├── Isolated_Ti_allelectron_highEcut.param └── Ti_allelectron.recpot ├── Isolated_Ti_allelectron_highmixEcut ├── Isolated_Ti_allelectron_highmixEcut.cell ├── Isolated_Ti_allelectron_highmixEcut.param └── Ti_allelectron.recpot ├── Isolated_V ├── Isolated_V.cell └── Isolated_V.param ├── KPSn ├── KPSn.cell ├── KPSn.param └── KPSn.param~ ├── LiCu ├── LiCu.cell ├── LiCu.param └── LiCu.param~ ├── LiCu_unconverged_kpoints ├── LiCu.param~ ├── LiCu_unconverged_kpoints.cell └── LiCu_unconverged_kpoints.param ├── MgO ├── MgO.cell └── MgO.param ├── Nb4AlC3 ├── Nb4AlC3.cell ├── Nb4AlC3.cell~ ├── Nb4AlC3.param └── Nb4AlC3.param~ ├── NdTiO3 ├── NdTiO3.cell └── NdTiO3.param ├── Ni3O4 ├── Ni3O4.cell ├── Ni3O4.cell~ ├── Ni3O4.param └── Ni3O4.param~ ├── Ni_surface ├── Ni_surface.cell ├── Ni_surface.cell~ ├── Ni_surface.param └── Ni_surface.param~ ├── Ni_surface_unconverged_kpoints ├── Ni_surface.cell~ ├── Ni_surface.param~ ├── Ni_surface_unconverged_kpoints.cell └── Ni_surface_unconverged_kpoints.param ├── Ru_cluster ├── Ru_cluster.cell └── Ru_cluster.param ├── SiC_slab ├── SiC_slab.cell └── SiC_slab.param ├── SiHEr_nospin ├── SiHEr_nospin.cell ├── SiHEr_nospin.param └── si12_h1_er1.param~ ├── SiHEr_spin ├── SiHEr_spin.cell ├── SiHEr_spin.param └── si12_h1_er1.param~ ├── Siderite ├── Siderite.cell └── Siderite.param ├── TiK ├── TiK.cell ├── TiK.cell~ ├── TiK.param └── TiK.param~ ├── TiO2 ├── TiO2.cell ├── TiO2.cell~ └── TiO2.param ├── TiO2_pseudo_highRc ├── TiO2.cell~ ├── TiO2_pseudo_highRc.cell └── TiO2_pseudo_highRc.param ├── TiO2_pseudo_lowRc ├── TiO2.cell~ ├── TiO2_pseudo_lowRc.cell └── TiO2_pseudo_lowRc.param ├── TiSrLaO ├── TiSrLaO.cell └── TiSrLaO.param ├── UF4 ├── UF4.cell └── UF4.param ├── Water_cluster ├── Water_cluster.cell └── Water_cluster.param ├── Water_cluster_unconverged_Ecut ├── Water_cluster_unconverged_Ecut.cell └── Water_cluster_unconverged_Ecut.param ├── YBaCuO ├── YBaCuO.cell └── YBaCuO.param ├── ZGNR_12atom ├── ZGNR8.cell~ ├── ZGNR8.param~ ├── ZGNR_12atom.cell └── ZGNR_12atom.param ├── ZnONb ├── ZnONb.cell └── ZnONb.param └── ZnOTa ├── ZnOTa.cell └── ZnOTa.param /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/README.md -------------------------------------------------------------------------------- /Systems/Al/Al.cell: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/Al/Al.cell -------------------------------------------------------------------------------- /Systems/Al/Al.param: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/Al/Al.param -------------------------------------------------------------------------------- /Systems/Al_slab/Al_slab.cell: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/Al_slab/Al_slab.cell -------------------------------------------------------------------------------- /Systems/Al_slab/Al_slab.param: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/Al_slab/Al_slab.param -------------------------------------------------------------------------------- /Systems/Al_supercell/Al_supercell.cell: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/Al_supercell/Al_supercell.cell -------------------------------------------------------------------------------- /Systems/Al_supercell/Al_supercell.param: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/Al_supercell/Al_supercell.param -------------------------------------------------------------------------------- /Systems/Au_slab/Au_slab.cell: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/Au_slab/Au_slab.cell -------------------------------------------------------------------------------- /Systems/Au_slab/Au_slab.param: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/Au_slab/Au_slab.param -------------------------------------------------------------------------------- /Systems/B12/B12.cell: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/B12/B12.cell -------------------------------------------------------------------------------- /Systems/B12/B12.param: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/B12/B12.param -------------------------------------------------------------------------------- /Systems/BaCuF4/BaCuF4.cell: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/BaCuF4/BaCuF4.cell -------------------------------------------------------------------------------- /Systems/BaCuF4/BaCuF4.param: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/BaCuF4/BaCuF4.param -------------------------------------------------------------------------------- /Systems/Bi2Te3_GeDefect/Bi2Te3_GeDefect.cell: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/Bi2Te3_GeDefect/Bi2Te3_GeDefect.cell -------------------------------------------------------------------------------- /Systems/Bi2Te3_GeDefect/Bi2Te3_GeDefect.param: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/Bi2Te3_GeDefect/Bi2Te3_GeDefect.param -------------------------------------------------------------------------------- /Systems/BiSrFeO/BiSrFeO.cell: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/BiSrFeO/BiSrFeO.cell -------------------------------------------------------------------------------- /Systems/BiSrFeO/BiSrFeO.param: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/BiSrFeO/BiSrFeO.param -------------------------------------------------------------------------------- /Systems/C_adsorption/C_adsorption.cell: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/C_adsorption/C_adsorption.cell -------------------------------------------------------------------------------- /Systems/C_adsorption/C_adsorption.param: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/C_adsorption/C_adsorption.param -------------------------------------------------------------------------------- /Systems/Caffeine/Caffeine.cell: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/Caffeine/Caffeine.cell -------------------------------------------------------------------------------- /Systems/Caffeine/Caffeine.param: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/Caffeine/Caffeine.param -------------------------------------------------------------------------------- /Systems/CoFe/CoFe.cell: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/CoFe/CoFe.cell -------------------------------------------------------------------------------- /Systems/CoFe/CoFe.param: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/CoFe/CoFe.param -------------------------------------------------------------------------------- /Systems/Fe2Can3/Fe2Can3.cell: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/Fe2Can3/Fe2Can3.cell -------------------------------------------------------------------------------- /Systems/Fe2Can3/Fe2Can3.param: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/Fe2Can3/Fe2Can3.param -------------------------------------------------------------------------------- /Systems/Fe2Can3/Fe2Can3_148_HzDba4slo5.param~: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/Fe2Can3/Fe2Can3_148_HzDba4slo5.param~ -------------------------------------------------------------------------------- /Systems/Fe2Can3_Temp100k/Fe2Can3_148_HzDba4slo5.param~: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/Fe2Can3_Temp100k/Fe2Can3_148_HzDba4slo5.param~ -------------------------------------------------------------------------------- /Systems/Fe2Can3_Temp100k/Fe2Can3_Temp100k.cell: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/Fe2Can3_Temp100k/Fe2Can3_Temp100k.cell -------------------------------------------------------------------------------- /Systems/Fe2Can3_Temp100k/Fe2Can3_Temp100k.param: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/Fe2Can3_Temp100k/Fe2Can3_Temp100k.param -------------------------------------------------------------------------------- /Systems/Fe2Can3_Temp10k/Fe2Can3_148_HzDba4slo5.param~: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/Fe2Can3_Temp10k/Fe2Can3_148_HzDba4slo5.param~ -------------------------------------------------------------------------------- /Systems/Fe2Can3_Temp10k/Fe2Can3_Temp10k.cell: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/Fe2Can3_Temp10k/Fe2Can3_Temp10k.cell -------------------------------------------------------------------------------- /Systems/Fe2Can3_Temp10k/Fe2Can3_Temp10k.param: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/Fe2Can3_Temp10k/Fe2Can3_Temp10k.param -------------------------------------------------------------------------------- /Systems/Fe2Can3_Temp1k/Fe2Can3_148_HzDba4slo5.param~: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/Fe2Can3_Temp1k/Fe2Can3_148_HzDba4slo5.param~ -------------------------------------------------------------------------------- /Systems/Fe2Can3_Temp1k/Fe2Can3_Temp1k.cell: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/Fe2Can3_Temp1k/Fe2Can3_Temp1k.cell -------------------------------------------------------------------------------- /Systems/Fe2Can3_Temp1k/Fe2Can3_Temp1k.param: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/Fe2Can3_Temp1k/Fe2Can3_Temp1k.param -------------------------------------------------------------------------------- /Systems/FeHonSurf/FeHonSurf.cell: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/FeHonSurf/FeHonSurf.cell -------------------------------------------------------------------------------- /Systems/FeHonSurf/FeHonSurf.param: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/FeHonSurf/FeHonSurf.param -------------------------------------------------------------------------------- /Systems/FeOnMgO/FeOnMgO.cell: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/FeOnMgO/FeOnMgO.cell -------------------------------------------------------------------------------- /Systems/FeOnMgO/FeOnMgO.param: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/FeOnMgO/FeOnMgO.param -------------------------------------------------------------------------------- /Systems/Fe_cluster/Fe_cluster.cell: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/Fe_cluster/Fe_cluster.cell -------------------------------------------------------------------------------- /Systems/Fe_cluster/Fe_cluster.param: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/Fe_cluster/Fe_cluster.param -------------------------------------------------------------------------------- /Systems/Fe_cluster_unconverged_Ecut/Fe_cluster_unconverged_Ecut.cell: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/Fe_cluster_unconverged_Ecut/Fe_cluster_unconverged_Ecut.cell -------------------------------------------------------------------------------- /Systems/Fe_cluster_unconverged_Ecut/Fe_cluster_unconverged_Ecut.param: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/Fe_cluster_unconverged_Ecut/Fe_cluster_unconverged_Ecut.param -------------------------------------------------------------------------------- /Systems/GaAs/GaAs.cell: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/GaAs/GaAs.cell -------------------------------------------------------------------------------- /Systems/GaAs/GaAs.cell~: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/GaAs/GaAs.cell~ -------------------------------------------------------------------------------- /Systems/GaAs/GaAs.param: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/GaAs/GaAs.param -------------------------------------------------------------------------------- /Systems/GaAs/GaAs.param~: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/GaAs/GaAs.param~ -------------------------------------------------------------------------------- /Systems/Graphene/Graphene.cell: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/Graphene/Graphene.cell -------------------------------------------------------------------------------- /Systems/Graphene/Graphene.param: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/Graphene/Graphene.param -------------------------------------------------------------------------------- /Systems/Graphene/graphene.cell~: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/Graphene/graphene.cell~ -------------------------------------------------------------------------------- /Systems/Graphene/graphene.param~: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/Graphene/graphene.param~ -------------------------------------------------------------------------------- /Systems/IDZ/IDZ.cell: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/IDZ/IDZ.cell -------------------------------------------------------------------------------- /Systems/IDZ/IDZ.param: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/IDZ/IDZ.param -------------------------------------------------------------------------------- /Systems/InMOF/InMOF.cell: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/InMOF/InMOF.cell -------------------------------------------------------------------------------- /Systems/InMOF/InMOF.param: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/InMOF/InMOF.param -------------------------------------------------------------------------------- /Systems/Isolated_Fe/Isolated_Fe.cell: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/Isolated_Fe/Isolated_Fe.cell -------------------------------------------------------------------------------- /Systems/Isolated_Fe/Isolated_Fe.param: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/Isolated_Fe/Isolated_Fe.param -------------------------------------------------------------------------------- /Systems/Isolated_Ni/Isolated_Ni.cell: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/Isolated_Ni/Isolated_Ni.cell -------------------------------------------------------------------------------- /Systems/Isolated_Ni/Isolated_Ni.param: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/Isolated_Ni/Isolated_Ni.param -------------------------------------------------------------------------------- /Systems/Isolated_Ni_Efield/Isolated_Ni_Efield.cell: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/Isolated_Ni_Efield/Isolated_Ni_Efield.cell -------------------------------------------------------------------------------- /Systems/Isolated_Ni_Efield/Isolated_Ni_Efield.param: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/Isolated_Ni_Efield/Isolated_Ni_Efield.param -------------------------------------------------------------------------------- /Systems/Isolated_O/Isolated_O.cell: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/Isolated_O/Isolated_O.cell -------------------------------------------------------------------------------- /Systems/Isolated_O/Isolated_O.param: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/Isolated_O/Isolated_O.param -------------------------------------------------------------------------------- /Systems/Isolated_Ti/Isolated_Ti.cell: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/Isolated_Ti/Isolated_Ti.cell -------------------------------------------------------------------------------- /Systems/Isolated_Ti/Isolated_Ti.param: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/Isolated_Ti/Isolated_Ti.param -------------------------------------------------------------------------------- /Systems/Isolated_Ti_allelectron/Isolated_Ti_allelectron.cell: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/Isolated_Ti_allelectron/Isolated_Ti_allelectron.cell -------------------------------------------------------------------------------- /Systems/Isolated_Ti_allelectron/Isolated_Ti_allelectron.param: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/Isolated_Ti_allelectron/Isolated_Ti_allelectron.param -------------------------------------------------------------------------------- /Systems/Isolated_Ti_allelectron/Ti_allelectron.recpot: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/Isolated_Ti_allelectron/Ti_allelectron.recpot -------------------------------------------------------------------------------- /Systems/Isolated_Ti_allelectron_highEcut/Isolated_Ti_allelectron_highEcut.cell: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/Isolated_Ti_allelectron_highEcut/Isolated_Ti_allelectron_highEcut.cell -------------------------------------------------------------------------------- /Systems/Isolated_Ti_allelectron_highEcut/Isolated_Ti_allelectron_highEcut.param: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/Isolated_Ti_allelectron_highEcut/Isolated_Ti_allelectron_highEcut.param -------------------------------------------------------------------------------- /Systems/Isolated_Ti_allelectron_highEcut/Ti_allelectron.recpot: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/Isolated_Ti_allelectron_highEcut/Ti_allelectron.recpot -------------------------------------------------------------------------------- /Systems/Isolated_Ti_allelectron_highmixEcut/Isolated_Ti_allelectron_highmixEcut.cell: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/Isolated_Ti_allelectron_highmixEcut/Isolated_Ti_allelectron_highmixEcut.cell -------------------------------------------------------------------------------- /Systems/Isolated_Ti_allelectron_highmixEcut/Isolated_Ti_allelectron_highmixEcut.param: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/Isolated_Ti_allelectron_highmixEcut/Isolated_Ti_allelectron_highmixEcut.param -------------------------------------------------------------------------------- /Systems/Isolated_Ti_allelectron_highmixEcut/Ti_allelectron.recpot: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/Isolated_Ti_allelectron_highmixEcut/Ti_allelectron.recpot -------------------------------------------------------------------------------- /Systems/Isolated_V/Isolated_V.cell: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/Isolated_V/Isolated_V.cell -------------------------------------------------------------------------------- /Systems/Isolated_V/Isolated_V.param: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/Isolated_V/Isolated_V.param -------------------------------------------------------------------------------- /Systems/KPSn/KPSn.cell: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/KPSn/KPSn.cell -------------------------------------------------------------------------------- /Systems/KPSn/KPSn.param: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/KPSn/KPSn.param -------------------------------------------------------------------------------- /Systems/KPSn/KPSn.param~: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/KPSn/KPSn.param~ -------------------------------------------------------------------------------- /Systems/LiCu/LiCu.cell: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/LiCu/LiCu.cell -------------------------------------------------------------------------------- /Systems/LiCu/LiCu.param: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/LiCu/LiCu.param -------------------------------------------------------------------------------- /Systems/LiCu/LiCu.param~: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/LiCu/LiCu.param~ -------------------------------------------------------------------------------- /Systems/LiCu_unconverged_kpoints/LiCu.param~: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/LiCu_unconverged_kpoints/LiCu.param~ -------------------------------------------------------------------------------- /Systems/LiCu_unconverged_kpoints/LiCu_unconverged_kpoints.cell: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/LiCu_unconverged_kpoints/LiCu_unconverged_kpoints.cell -------------------------------------------------------------------------------- /Systems/LiCu_unconverged_kpoints/LiCu_unconverged_kpoints.param: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/LiCu_unconverged_kpoints/LiCu_unconverged_kpoints.param -------------------------------------------------------------------------------- /Systems/MgO/MgO.cell: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/MgO/MgO.cell -------------------------------------------------------------------------------- /Systems/MgO/MgO.param: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/MgO/MgO.param -------------------------------------------------------------------------------- /Systems/Nb4AlC3/Nb4AlC3.cell: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/Nb4AlC3/Nb4AlC3.cell -------------------------------------------------------------------------------- /Systems/Nb4AlC3/Nb4AlC3.cell~: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/Nb4AlC3/Nb4AlC3.cell~ -------------------------------------------------------------------------------- /Systems/Nb4AlC3/Nb4AlC3.param: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/Nb4AlC3/Nb4AlC3.param -------------------------------------------------------------------------------- /Systems/Nb4AlC3/Nb4AlC3.param~: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/Nb4AlC3/Nb4AlC3.param~ -------------------------------------------------------------------------------- /Systems/NdTiO3/NdTiO3.cell: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/NdTiO3/NdTiO3.cell -------------------------------------------------------------------------------- /Systems/NdTiO3/NdTiO3.param: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/NdTiO3/NdTiO3.param -------------------------------------------------------------------------------- /Systems/Ni3O4/Ni3O4.cell: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/Ni3O4/Ni3O4.cell -------------------------------------------------------------------------------- /Systems/Ni3O4/Ni3O4.cell~: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/Ni3O4/Ni3O4.cell~ -------------------------------------------------------------------------------- /Systems/Ni3O4/Ni3O4.param: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/Ni3O4/Ni3O4.param -------------------------------------------------------------------------------- /Systems/Ni3O4/Ni3O4.param~: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/Ni3O4/Ni3O4.param~ -------------------------------------------------------------------------------- /Systems/Ni_surface/Ni_surface.cell: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/Ni_surface/Ni_surface.cell -------------------------------------------------------------------------------- /Systems/Ni_surface/Ni_surface.cell~: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/Ni_surface/Ni_surface.cell~ -------------------------------------------------------------------------------- /Systems/Ni_surface/Ni_surface.param: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/Ni_surface/Ni_surface.param -------------------------------------------------------------------------------- /Systems/Ni_surface/Ni_surface.param~: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/Ni_surface/Ni_surface.param~ -------------------------------------------------------------------------------- /Systems/Ni_surface_unconverged_kpoints/Ni_surface.cell~: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/Ni_surface_unconverged_kpoints/Ni_surface.cell~ -------------------------------------------------------------------------------- /Systems/Ni_surface_unconverged_kpoints/Ni_surface.param~: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/Ni_surface_unconverged_kpoints/Ni_surface.param~ -------------------------------------------------------------------------------- /Systems/Ni_surface_unconverged_kpoints/Ni_surface_unconverged_kpoints.cell: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/Ni_surface_unconverged_kpoints/Ni_surface_unconverged_kpoints.cell -------------------------------------------------------------------------------- /Systems/Ni_surface_unconverged_kpoints/Ni_surface_unconverged_kpoints.param: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/Ni_surface_unconverged_kpoints/Ni_surface_unconverged_kpoints.param -------------------------------------------------------------------------------- /Systems/Ru_cluster/Ru_cluster.cell: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/Ru_cluster/Ru_cluster.cell -------------------------------------------------------------------------------- /Systems/Ru_cluster/Ru_cluster.param: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/Ru_cluster/Ru_cluster.param -------------------------------------------------------------------------------- /Systems/SiC_slab/SiC_slab.cell: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/SiC_slab/SiC_slab.cell -------------------------------------------------------------------------------- /Systems/SiC_slab/SiC_slab.param: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/SiC_slab/SiC_slab.param -------------------------------------------------------------------------------- /Systems/SiHEr_nospin/SiHEr_nospin.cell: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/SiHEr_nospin/SiHEr_nospin.cell -------------------------------------------------------------------------------- /Systems/SiHEr_nospin/SiHEr_nospin.param: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/SiHEr_nospin/SiHEr_nospin.param -------------------------------------------------------------------------------- /Systems/SiHEr_nospin/si12_h1_er1.param~: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/SiHEr_nospin/si12_h1_er1.param~ -------------------------------------------------------------------------------- /Systems/SiHEr_spin/SiHEr_spin.cell: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/SiHEr_spin/SiHEr_spin.cell -------------------------------------------------------------------------------- /Systems/SiHEr_spin/SiHEr_spin.param: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/SiHEr_spin/SiHEr_spin.param -------------------------------------------------------------------------------- /Systems/SiHEr_spin/si12_h1_er1.param~: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/SiHEr_spin/si12_h1_er1.param~ -------------------------------------------------------------------------------- /Systems/Siderite/Siderite.cell: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/Siderite/Siderite.cell -------------------------------------------------------------------------------- /Systems/Siderite/Siderite.param: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/Siderite/Siderite.param -------------------------------------------------------------------------------- /Systems/TiK/TiK.cell: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/TiK/TiK.cell -------------------------------------------------------------------------------- /Systems/TiK/TiK.cell~: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/TiK/TiK.cell~ -------------------------------------------------------------------------------- /Systems/TiK/TiK.param: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/TiK/TiK.param -------------------------------------------------------------------------------- /Systems/TiK/TiK.param~: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/TiK/TiK.param~ -------------------------------------------------------------------------------- /Systems/TiO2/TiO2.cell: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/TiO2/TiO2.cell -------------------------------------------------------------------------------- /Systems/TiO2/TiO2.cell~: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/TiO2/TiO2.cell~ -------------------------------------------------------------------------------- /Systems/TiO2/TiO2.param: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/TiO2/TiO2.param -------------------------------------------------------------------------------- /Systems/TiO2_pseudo_highRc/TiO2.cell~: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/TiO2_pseudo_highRc/TiO2.cell~ -------------------------------------------------------------------------------- /Systems/TiO2_pseudo_highRc/TiO2_pseudo_highRc.cell: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/TiO2_pseudo_highRc/TiO2_pseudo_highRc.cell -------------------------------------------------------------------------------- /Systems/TiO2_pseudo_highRc/TiO2_pseudo_highRc.param: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/TiO2_pseudo_highRc/TiO2_pseudo_highRc.param -------------------------------------------------------------------------------- /Systems/TiO2_pseudo_lowRc/TiO2.cell~: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/TiO2_pseudo_lowRc/TiO2.cell~ -------------------------------------------------------------------------------- /Systems/TiO2_pseudo_lowRc/TiO2_pseudo_lowRc.cell: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/TiO2_pseudo_lowRc/TiO2_pseudo_lowRc.cell -------------------------------------------------------------------------------- /Systems/TiO2_pseudo_lowRc/TiO2_pseudo_lowRc.param: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/TiO2_pseudo_lowRc/TiO2_pseudo_lowRc.param -------------------------------------------------------------------------------- /Systems/TiSrLaO/TiSrLaO.cell: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/TiSrLaO/TiSrLaO.cell -------------------------------------------------------------------------------- /Systems/TiSrLaO/TiSrLaO.param: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/TiSrLaO/TiSrLaO.param -------------------------------------------------------------------------------- /Systems/UF4/UF4.cell: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/UF4/UF4.cell -------------------------------------------------------------------------------- /Systems/UF4/UF4.param: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/UF4/UF4.param -------------------------------------------------------------------------------- /Systems/Water_cluster/Water_cluster.cell: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/Water_cluster/Water_cluster.cell -------------------------------------------------------------------------------- /Systems/Water_cluster/Water_cluster.param: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/Water_cluster/Water_cluster.param -------------------------------------------------------------------------------- /Systems/Water_cluster_unconverged_Ecut/Water_cluster_unconverged_Ecut.cell: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/Water_cluster_unconverged_Ecut/Water_cluster_unconverged_Ecut.cell -------------------------------------------------------------------------------- /Systems/Water_cluster_unconverged_Ecut/Water_cluster_unconverged_Ecut.param: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/Water_cluster_unconverged_Ecut/Water_cluster_unconverged_Ecut.param -------------------------------------------------------------------------------- /Systems/YBaCuO/YBaCuO.cell: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/YBaCuO/YBaCuO.cell -------------------------------------------------------------------------------- /Systems/YBaCuO/YBaCuO.param: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/YBaCuO/YBaCuO.param -------------------------------------------------------------------------------- /Systems/ZGNR_12atom/ZGNR8.cell~: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/ZGNR_12atom/ZGNR8.cell~ -------------------------------------------------------------------------------- /Systems/ZGNR_12atom/ZGNR8.param~: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/ZGNR_12atom/ZGNR8.param~ -------------------------------------------------------------------------------- /Systems/ZGNR_12atom/ZGNR_12atom.cell: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/ZGNR_12atom/ZGNR_12atom.cell -------------------------------------------------------------------------------- /Systems/ZGNR_12atom/ZGNR_12atom.param: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/ZGNR_12atom/ZGNR_12atom.param -------------------------------------------------------------------------------- /Systems/ZnONb/ZnONb.cell: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/ZnONb/ZnONb.cell -------------------------------------------------------------------------------- /Systems/ZnONb/ZnONb.param: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/ZnONb/ZnONb.param -------------------------------------------------------------------------------- /Systems/ZnOTa/ZnOTa.cell: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/ZnOTa/ZnOTa.cell -------------------------------------------------------------------------------- /Systems/ZnOTa/ZnOTa.param: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NickWoods1/scf-xn-testsuite/HEAD/Systems/ZnOTa/ZnOTa.param --------------------------------------------------------------------------------