1%LatticeVectors
2 4.327472828166566 | 0.0 | 0.0
3 -2.163736414083283 | 3.747701403379137 | 0.0
4 0.0 | 0.0 | 6.781149921737009
5%
6
7PeriodicDimensions = 3
8ParKPoints = False
9ExperimentalFeatures = True
10Spacing = 0.15 * angstrom
11XCFunctional = vdw_c_vdwdfcx + gga_x_lv_rpw86
12PseudopotentialSet = sg15
13ConvRelDens = 1e-6
14EigensolverTolerance = 1e-7
15
16%KPointsGrid
17 2 | 2 | 2
18%
19
20
21%Coordinates
22 'Be' | -1.0818682070416414 | -1.8738507016895685 | -3.3905749608685043
23 'Be' | -1.0818682070416414 | 0.6246169005631896 | 0.0
24%
25StatesPack = yes
26