[Wien] Need your help

[Laurence Marks]

99% certain that you have an error in your lattice parameters, confusing
Angstroms and Atomic Units. You probably have RMTs of about 1.2 because you
used 4.0 au for the lattice parameter.

On Mon, Sep 14, 2015 at 7:40 AM, sikander Azam <sikander.physicst at gmail.com>
wrote:

> Dear All
> I am doing initialization but I got the following problem, please help me
> in this regard.
> Sikander
>
> :WARNING:     2.424  Au   CORE electrons leak out of MT-sphere !!!!
> :WARNING:     touch .lcore and run scf-cycle with core density
> superposition
> :WARNING:     Or: rerun lstart with lower E-core separation energy
>
> :WARNING:     2.424  Au   CORE electrons leak out of MT-sphere !!!!
> :WARNING:     touch .lcore and run scf-cycle with core density
> superposition
> :WARNING:     Or: rerun lstart with lower E-core separation energy
>
> :WARNING:     2.424  Au   CORE electrons leak out of MT-sphere !!!!
> :WARNING:     touch .lcore and run scf-cycle with core density
> superposition
> :WARNING:     Or: rerun lstart with lower E-core separation energy
>
> :WARNING:     1.239  Ag   CORE electrons leak out of MT-sphere !!!!
> :WARNING:     touch .lcore and run scf-cycle with core density
> superposition
> :WARNING:     Or: rerun lstart with lower E-core separation energy
>
> :WARNING:     1.239  Ag   CORE electrons leak out of MT-sphere !!!!
> :WARNING:     touch .lcore and run scf-cycle with core density
> superposition
> :WARNING:     Or: rerun lstart with lower E-core separation energy
> LSTART ENDS
> 1.399u 0.062s 0:06.52 22.2% 0+0k 2144+3168io 10pf+0w
> WARNING:   2.424 Au   CORE electrons leak out of MT-sphere !!!!
> WARNING:   2.424 Au   CORE electrons leak out of MT-sphere !!!!
> WARNING:   2.424 Au   CORE electrons leak out of MT-sphere !!!!
> WARNING:   1.239 Ag   CORE electrons leak out of MT-sphere !!!!
> WARNING:   1.239 Ag   CORE electrons leak out of MT-sphere !!!!
>        check case.outputst how much core charge leaks out
>
>


-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: MURI4D.numis.northwestern.edu
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20150914/18e7382c/attachment.html>