1CalculationMode = gs
2PeriodicDimensions = 3
3BoxShape = parallelepiped
4ExperimentalFeatures = yes
5
6PseudopotentialSet = pseudodojo_pbe
7
8aCell = 4.594*Angstrom
9bCell = 4.594*Angstrom
10cCell = 2.959*Angstrom
11
12%LatticeParameters
13  aCell | bCell | cCell
14%
15%LatticeVectors
16 1.0 | 0.0 | 0.0
17 0.0 | 1.0 | 0.0
18 0.0 | 0.0 | 1.0
19%
20
21u = 0.305
22%ReducedCoordinates
23 "Ti" | 0.0 | 0.0 | 0.0
24 "Ti" | 0.5 | 0.5 | 0.5
25 "O"  | u   |  u  | 0.0
26 "O"  | 1-u | 1-u | 0.0
27 "O"  | 1/2+u | 1/2-u | 1/2
28 "O"  | 1/2-u | 1/2+u | 1/2
29%
30
31Spacing = 0.5
32
33FromScratch = yes
34
35KPointsUseSymmetries = yes
36ExtraStates = 2
37EigenSolver = rmmdiis
38#ConvRelDens = 1e-7
39ParKPoints = no
40
41%KPointsGrid
42 2 | 2 | 2
43%
44
45Output = matrix_elements
46OutputMatrixElements  = two_body
47OutputMEStart = 24
48OutputMEEnd = 25
49
50StatesPack = yes
51LCAOStart = lcao_full
52