[Wien] Wien post from chenjie at ttrssh.com.cn

[Peter Blaha]

Your message is too large. You have to remove older postings when you 
reply to keep the size at a minimum. Do not use   html in your mailer 
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
-- 
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at
-------------------------------------------------------------------------