[Wien] Regarding RMT

[Oleg Rubel]

It is hard to say anything specific without knowing which element you 
are talking about (please provide *.struct file next time). I would 
guess that RMT less than 2 Bohr is not realistic for elements with 4P 
core electrons. If you want to keep those electrons as valence, the Ecut 
should be below -9.908, e.g. -9.91.

Oleg

On 01/11/2013 4:13 AM, kalsoom Khan wrote:
> Dear All
> I am facing the problem in RMT valves, when i am doing the
> initialization, so this give me error in RMT's i.e.
> :WARNING:     0.022  I    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:     ORBITAL: 4P*    -9.908    -9.903
> :WARNING:     ORBITAL:  4P     -9.097    -9.091
>
> :WARNING:     0.022  I    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:     ORBITAL:  4P*    -9.908    -9.903
> :WARNING:     ORBITAL:  4P     -9.097    -9.091
>
> :WARNING:     0.022  I    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:     ORBITAL:  4P*    -9.908    -9.903
> :WARNING:     ORBITAL:  4P     -9.097    -9.091
> LSTART ENDS
> 1.868u 0.119s 0:06.81 28.9%     0+0k 0+0io 0pf+0w
> WARNING:   0.022 I    CORE electrons leak out of MT-sphere !!!!
> WARNING:   0.022 I    CORE electrons leak out of MT-sphere !!!!
> WARNING:   0.022 I    CORE electrons leak out of MT-sphere !!!!
> So i increased
> SELECT ENERGY to separate core and valence states:
>    recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)
>    ALTERNATIVELY: specify charge localization
>    (between 0.97 and 1.0) to select core state
> from -6.0 to -9.0
> again this was leak out and so i went to structure file it's selected
> RMT was 1.71 so i increased to 2.50. But still RMT leak out.
> So please help me what should i do.
> with regards
> Kalsoom
>
>
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