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Input
Below a sample input (written automatically by LSTART) is provided
for TiO2 (rutile), one of the test cases provided with the
WIEN97
package. It will be generated automatically in LSTART.
------------------ top of file: case.inc --------------------
4 # of orbitals
1,-1,2 n (principal quantum number), kappa, occup. number
2,-1,2 2s
2,-2,4 2p
2, 1,2 2p*
1 # of orbital of second atom
1,-1,2 1s
0 end switch
------------------- bottom of file ------------------------
Interpretive comments on this file are as follows:
- line 1:
- free format
switch
nrorb number of core orbitals
- line 2:
- free format
n, kappa, occup
n principle quantum number
kappa relativistic quantum number (see Table
6.1)
occup occupation number (including spin)
- >>>: line 2
- is repeated for each orbital (nrorb times; see line 1)
- >>>: line 1 and 2
- are repeated for each inequivalent
atom. Atoms without core states (e.g. H or Li) must still
include a 1s orbital, but with occupation zero.
- line 3:
- free format
0 zero indicating end of job
end:lcore
begin:mixer
2000-04-11