1# -*- coding: utf-8 mode: shell-script -*-
2
3CalculationMode = gs
4
5Dimensions = 1
6
7fromScratch = yes
8
9BoxShape = sphere
10Spacing = 0.6
11Radius = 50.0
12
13%Species
14"Li1D" | species_user_defined | potential_formula | "-3/sqrt(1+(x)^2)" | valence | 3
15%
16
17%Coordinates
18"Li1D" | 0
19%
20
21SpinComponents = spin_polarized
22
23XCFunctional = lda_x_1d + lda_c_1d_csc
24
25EigenSolver = cg_new
26ConvRelDens = 1e-4
27ConvAbsEv = 1e-5
28
29
30MixField = density
31StatesPack = yes
32