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Token IDMOD= of cast integer and length 4 (optional)

Is a set of integers, one for each tex2html_wrap_inline1720 -channel. IDMOD controls how the potential parameter E tex2html_wrap_inline1736 changes from one iteration to the next in a self-consistency cycle.

IDMOD=0 lets the E tex2html_wrap_inline1736 's shift to the center of gravity of the occupied part of the band (this is the default);

IDMOD=1 essentially freezes the logarithmic derivative of the wave function phi at the sphere radius;

IDMOD=2 freezes the E tex2html_wrap_inline1736 's from one iteration to the next.

Because data must be read for each atom, tokens are repeated (once for each class). For that reason, there is some restriction as to the order of tokens. Tokens Z=, R=, R/W=, LMX= and CONF= must follow the token ATOM= they are associated with and precede the next token ATOM=.

O. Jepsen
Thu Oct 12 14:48:45 MESZ 2000