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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.
------------------ top of file: case.inm --------------------
BROYD 0.d0 (PRATT/BROYD, background charge (+1 for additional e)
0.4 MIXING FACTOR
------------------- bottom of file ------------------------
Interpretive comments on this file are as follows:
- line 1:
- (A5,f8.2)
switch, bgch
switch BROYD Broyden's scheme
PRATT Pratt's scheme
bgch Background charge for charged cells (+1 for additonal electron,
-1 for core hole)
- line 2:
- free format
factor mixing parameter Q (for Pratt and in the first iteration of
Broyden). In subsequent iterations using Broyden's
scheme: Q will be dynamically adjusted depending on the
average charge distance :DIS)
end:mixer
2000-04-11