[Wien] Need your help

[Dr. K. C. Bhamu]

You can see problem is clear
Or: *rerun lstart with lower E-core separation energy *

*Bhamu*




On Mon, Sep 14, 2015 at 6:10 PM, 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
>
>
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