gpu/Input/t03.in:# NiO: 2 Ni and 2 O atoms in a fcc supercell - PAW+U
gpu/Input/t05.in:# NiO: 2 Ni and 2 O atoms in a fcc supercell - PAW+U - antiferro
paral/Input/t41.in:#%% Gold, 8 atom supercell, with PAW.
paral/Input/t96.in:ifcsupercell = 1
Binary file test_suite.cpkl matches
tutoplugs/Input/tw90_4o_DS3_w90.win: wannier_plot_supercell = 3
tutorial/Input/tfold2bloch_1.in:# Generates a 6 atom Hydrogen supercell with the multiplicity of 1:2:3 (x:y:z)
tutorial/Input/tfold2bloch_1.in:#%% Generates a 6 atom Hydrogen supercell with the multiplicity of 1:2:3 (x:y:z)
tutorial/Input/tfold2bloch_2.in: # in the corresponding directions used when constructing the supercell
tutorial/Input/tfold2bloch_2.in:#%% Generates a 6 atom Hydrogen supercell with the multiplicity of 1:2:3 (x:y:z)
tutorial/Input/tudet_1.in:# Fe bcc 2 atomic supercell - ferromag.- PAW DJA 2010 & MT 2009 #
tutorial/Input/tudet_1.in:#%% Fe bcc 2 atomic supercell - ferromag.- PAW DJA 2010 & MT 2009
tutorial/Input/tudet_2.in:# 2 atomic supercell
tutorial/Input/tspin_6.in:#%% Bismuth atom, isolated, in a supercell - with and without spin-orbit coupling.
v1/Input/t10.in:#%% of the supercell size are on the order of 1 mHa, as well as those
v2/Input/t11.in:#Dataset 6 : supercell calculation
v2/Input/t11.in:#Dataset 7 : frozen-phonon supercell calculation , varying occupation number case
v2/Input/t11.in:#Dataset 9 : frozen-phonon supercell calculation , fixed occupation number case
v2/Input/t11.in:#Dataset 10 : frozen-phonon supercell calculation , fixed occupation number case
v2/Input/t95.in:#%% Ni, supercell of simple cubic, corresponding to test 94.
v2/README: simple cubic structure, with double and quadruple supercells.
v3/Input/t18.in:#Dataset 6 : supercell calculation
v3/Input/t18.in:#Dataset 7 : frozen-phonon supercell calculation , varying occupation number case
v3/Input/t18.in:#Dataset 9 : frozen-phonon supercell calculation , fixed occupation number case
v3/Input/t18.in:#Dataset 10 : frozen-phonon supercell calculation , fixed occupation number case
v3/Input/t18.in:#Dataset 11 : RF supercell calculation at Gamma, fixed occupation number case
v3/Input/t80.in:#%% when plane waves and supercells are used.
v3/Input/t80.in:#%% is important. For rotations, supercell effects
v3/Input/t80.in:#%% Since the convergence in supercell size is oscillatory, we infer
v4/Input/t91.in:# Chain of Mg2 molecules, not aligned, in slab supercell
v4/Input/t91.in:#%% Test of Mg2 molecule chains, in a slab supercell geometry.
v4/Input/t92.in:# Chain of Mg2 molecules, not aligned, in slab supercell
v4/Input/t92.in:#%% Test of Mg2 molecule chains, in a slab supercell geometry.
v5/Input/t08.in:#%% no forces, 2 Ni and 2 O atoms in an fcc supercell.
v5/Input/t16.in:# NiO: 2 Ni and 2 O atoms in a fcc supercell
v5/Input/t16.in:#%% NiO: 2 Ni and 2 O atoms in an fcc supercell.
v5/Input/t20.in:#%% 2 Ni and 2 O atoms in an fcc supercell.
v5/Input/t37.in:#%% 2 Ni and 2 O atoms in an fcc supercell.
v5/Input/t38.in:# Fe bcc 2 atomic supercell - ferromag.- PAW DJA 2010 & MT 2009 #
v5/Input/t39.in:# 2 atomic supercell
v5/Input/t39.in:#%% description = Compute U in bcc Fe in 2 atomic supercell.
v5/Input/t40.in:# Fe bcc 2 atomic supercell - ferromag.- PAW DJA 2010 & MT 2009 #
v5/Input/t42.in:#%% NH3 and NH2-CH3 molecules , supercell geometry
v5/Input/t44.in:#%% Bismuth atom, isolated, in a supercell.
v5/Input/t50.in:#%% Lithium atom, isolated, in a supercell.
v5/Input/t51.in:#%% Bismuth atom, isolated, in a supercell.
v5/Input/t52.in:#%% Bismuth atom, isolated, in a supercell.
v5/Input/t53.in:#%% Bismuth atom, isolated, in a supercell.
v5/Input/t62.in:#%% BeH spin-polarized, in a supercell
v6/Input/t07.in:# NiO: 2 Ni and 2 O atoms in a fcc supercell
v6/Input/t17.in:#%% Bi atom in a big supercell.
v6/Input/t58.in:#%% He BCC 8-atom supercell. Fake smooth pseudopotential.
v6/Input/t59.in:#%% He BCC 8-atom supercell. Fake smooth pseudopotential.
v6/Input/t76.in:# test frozen phonon displacements in supercells
v6/Input/t93.in:# test frozen phonon displacements in supercells
v6/Input/t94.in:# test frozen phonon displacements in supercells
v6/Input/t95.in:# test frozen phonon displacements in supercells
v6/Input/t96.in:# test frozen phonon displacements in supercells
v6/Refs/t76.out:Phonon displacements will be output, frozen into supercells
v6/Refs/t93.out:Phonon displacements will be output, frozen into supercells
v6/Refs/t94.out:Phonon displacements will be output, frozen into supercells
v6/Refs/t95.out:Phonon displacements will be output, frozen into supercells
v6/Refs/t96.out:Phonon displacements will be output, frozen into supercells
v7/Input/t15.in:# Silicon supercell with 8 atoms with positions randomly perturbed
v7/Input/t15.in:#%% Test tolmxde input variable. For silicon supercell with atomic positions randomly displaced
v7/Input/t93.in:# test frozen phonon displacements in supercells
v7/Input/t94.in:# test frozen phonon displacements in supercells
v7/Refs/t93.out:Phonon displacements will be output, frozen into supercells
v7/Refs/t94.out:Phonon displacements will be output, frozen into supercells
v8/Input/t46.in:# make thermally occupied supercell of size 2x2x2
v8/Input/t46.in:thermal_supercell 2 0 0 0 2 0 0 0 2
vdwxc/Refs/t03.out: getkgrid : length of smallest supercell vector (bohr)= 1.889726E+04
vdwxc/Refs/t03.out: getkgrid : length of smallest supercell vector (bohr)= 1.889726E+04
wannier90/Input/t03o_DS7_w90.win:!wannier_plot_supercell = 3
wannier90/Input/t11.in:vdw_supercell2 2 2 2 # Supercell composed of 64 unit cells
wannier90/Input/t12.in: vdw_supercell2 3 3 3
wannier90/Input/t13.in: vdw_supercell2 1 1 1
wannier90/Refs/t11.out: vdw_supercell1 0 0 0
wannier90/Refs/t11.out: vdw_supercell2 2 2 2
wannier90/Refs/t11.out: vdw_supercell1 0 0 0
wannier90/Refs/t11.out: vdw_supercell2 2 2 2
wannier90/Refs/t12.out: vdw_supercell1 0 0 0
wannier90/Refs/t12.out: vdw_supercell2 3 3 3
wannier90/Refs/t12.out: vdw_supercell1 0 0 0
wannier90/Refs/t12.out: vdw_supercell2 3 3 3
wannier90/Refs/t13.out: vdw_supercell1 0 0 0
wannier90/Refs/t13.out: vdw_supercell2 1 1 1
wannier90/Refs/t13.out: vdw_supercell1 0 0 0
wannier90/Refs/t13.out: vdw_supercell2 1 1 1