N.B., As a relevant potential source of confusion, the DIFFERENCE
CHARGE**2 in case.scfm is in fact a typo -- those lines are correctly the
RMS charge difference. This will be corrected in a future release.
On Mon, Apr 15, 2013 at 1:24 PM, Laurence Marks l-ma...@northwestern.eduwrote:
The
The units are electrons/atom where multiplicity of sites is taken into
account (and it is only within the muffin tins and for L=0).
I will guess that -cc was probably used for charge convergence,
although since the variables are charge density your second one makes more
sense to me.
Unless you
The Charge distance as output via for instance grep -e :DIS : is
the RMS change within the muffin tins of the L=0 component of the
original density and that after solution of the KS equations (i.e.
lcore+lapw1/lapw2). It tends to zero at the fixed-point solution, i.e.
the variational minimum of
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