<div dir="auto">I cannot see the posts, but let me add that there is another way to get things so badly wrong. It is when you create a density using one set of parameters, particularly RMTs, then change the case.struct files and run.<div dir="auto"><br></div><div dir="auto">Also if you create a density with one set of atoms, move them yourself and run.</div><div dir="auto"><br></div><div dir="auto">There are various utilities such as clmextrapol, reduce_rmt to avoid these.</div><div dir="auto"><br><div data-smartmail="gmail_signature" dir="auto">--<br>Professor Laurence Marks<br>Department of Materials Science and Engineering, Northwestern University<br><a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a><br>"Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi</div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, Nov 5, 2021, 2:47 AM Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Your message is too large. You have to remove older postings when you <br>
reply to keep the size at a minimum. Do not use   html in your mailer <br>
options .<br>
<br>
:CHA  : TOTAL VALENCE CHARGE INSIDE UNIT CELL =      16.000000<br>
is ok. The large<br>
:NEC01: NUCLEAR AND ELECTRONIC CHARGE     28.00000    25.64125<br>
cannot come from core leakage<br>
<br>
You should see something like:<br>
:CINT001 Core Integral Atom   1   10.000000<br>
:CINT002 Core Integral Atom   2    1.999995<br>
in case.scfm<br>
which should add up to 28.<br>
<br>
In my experience, this can occur only if the symmetry operations are not ok.<br>
<br>
copy TiC.struct into a new directory.<br>
set the number of symmetry operations to zero in TiC.struct (very <br>
important, otherwise the initialization will not set new sym.ops.<br>
<br>
initialize<br>
<br>
You should get 48 sym.ops.<br>
<br>
run_lapw<br>
<br>
<br>
Regards<br>
-- <br>
--------------------------------------------------------------------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982<br>
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