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options .
:CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 16.000000
is ok. The large
:NEC01: NUCLEAR AND ELECTRONIC CHARGE 28.00000 25.64125
cannot come from core leakage
You should see something like:
:CINT001 Core Integral Atom 1 10.000000
:CINT002 Core Integral Atom 2 1.999995
in case.scfm
which should add up to 28.
In my experience, this can occur only if the symmetry operations are not ok.
copy TiC.struct into a new directory.
set the number of symmetry operations to zero in TiC.struct (very
important, otherwise the initialization will not set new sym.ops.
initialize
You should get 48 sym.ops.
run_lapw
Regards
--
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at
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