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

[Laurence Marks]

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.

Also if you create a density with one set of atoms, move them yourself and
run.

There are various utilities such as clmextrapol, reduce_rmt to avoid these.

--
Professor Laurence Marks
Department of Materials Science and Engineering, Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi

On Fri, Nov 5, 2021, 2:47 AM Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:

> 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
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