TOMBO Ver.2 Manual

3.1 COORDINATES.inp 24
10. The Atomic Orbitals implemented in TOMBO code are listed in Fig. 3.1: s-, p-, and
d-orbitals are implemented, while f -orbital is still under implementation. Nevertheless,
in principle, TOMBO code can handle all atoms by increasing the cutoff energy
for Plane Waves.
11. Lines 12 to 18 are related to the radius of non-overlapping atomic sphere and the
choice of AOs for each atom.
12. In line 19, mesh of the unit cell division is defined if necessary. Otherwise default
value is used for mesh. For accurate calculation, large mesh such as 128 or 192 is
recommended as well as noz, which should be defined in INPUT.inp.
An example of COORDINATES.inp for rutile TiO 2 crystal [26] is shown in Table 3.2.
Table 3.2 COORDINATES.inp of rutile TiO 2
line 1 system=Rutile_TiO2
line 2 4.59
line 3 1.000000000 0.000000000 0.000000000
line 4 0.000000000 1.000000000 0.000000000
line 5 0.000000000 0.000000000 0.643883326
line 6 6
line 7 Direct
line 8 O 0.553188499 0.553188499 0.250000000
line 9 O 0.946811501 0.946811501 0.250000000
line 10 O 0.446811501 0.053188499 0.750000000
line 11 O 0.053188499 0.446811501 0.750000000
line 12 Ti 0.250000000 0.250000000 0.250000000
line 13 Ti 0.750000000 0.750000000 0.750000000
line 14 Ti_rct=0.8
line 15 Ti_nc=3
line 16 Ti_nv=4
line 17 Ti_ns=3
line 18 Ti_np=2
line 19 mesh=64
line 19 END_PARA