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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