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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