You are not doing "virtual crystal approximation" (where one changes the
occupation by a few tenth of an electron), but you are changing the atom.
If you change Z by two, do also the initialization with an atom of
Z=Z(W)+1,2,3,...
Am 12.12.2013 00:56, schrieb Hena Das:
Dear All,
Using Virtual
If you change Z of (the atom you initially named) W by one, that is from 74 to
75, then you have Re but NOT W !
Wien does not care how you name an atom but only the number of Z matters and
Z=75 is definitely not longer tungsten.
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the
Dear All,
Using Virtual Crystal Approximation I am trying to do total energy calculation
by varying occupancy of 5d level of W^+6 ion.
I did a normal initialization first, and afterwards changed Z in case.struct
and case.in2 (not in case.inst) and then submitted a scf calculation.
Change in oc
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