[Wien] CORE electrons leak out of MT-sphere

[Gavin Abo]

Without the La1Bi1S3.struct file, it is hard to say.  Look at the core 
leakage of your Bi and La atoms, the values of 14.061 and 15.406, 
respectively, look huge.  If you check the La1Bi1S3.struct file, the RMT 
values for the Bi and La atoms might be unreasonable too small.  Perhaps 
you manually set the RMT too small.  It is recommended to use setrmt to 
set the RMT; if the program is setting it too small, it is probably 
because something is very much wrong with your La1Bi1S3.struct file.  It 
might be that you accidentally entered the angstrom values of the 
lattice constants with bohr selected in StructGen (i.e., forgot to 
select angstroms in the drop down), which is known to commonly happen [ 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12990.html 
, 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg04638.html 
].  It is also quite common for the structure parameters to be entered 
in the wrong setting [ 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg06109.html 
].

On 3/26/2016 5:07 AM, sikander Azam wrote:
> Dear All
> I have the following problem, please help me how to fix it.
>
>   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
> -6.0
>
> :WARNING:    14.061  Bi   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:  5P*    -8.311    -8.309
> :WARNING:     ORBITAL:  5P     -6.497    -6.495
> :WARNING:     ORBITAL:  4F    -10.940   -10.939
>
> :WARNING:    14.061  Bi   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:  5P*    -8.311    -8.309
> :WARNING:     ORBITAL:  5P     -6.497    -6.495
> :WARNING:     ORBITAL:  4F    -10.940   -10.939
>
> :WARNING:    14.061  Bi   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:  5P*    -8.311    -8.309
> :WARNING:     ORBITAL:  5P     -6.497    -6.495
> :WARNING:     ORBITAL:  4F    -10.940   -10.939
>
> :WARNING:    15.406  La   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:  4D*    -7.724    -7.721
> :WARNING:     ORBITAL:  4D     -7.505    -7.503
>
> :WARNING:    14.061  Bi   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:  5P*    -8.311    -8.309
> :WARNING:     ORBITAL:  5P     -6.497    -6.495
> :WARNING:     ORBITAL:  4F    -10.940   -10.939
>
> :WARNING:    15.406  La   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:  4D*    -7.724    -7.721
> :WARNING:     ORBITAL:  4D     -7.505    -7.503
>
> :WARNING:    15.406  La   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:  4D*    -7.724    -7.721
> :WARNING:     ORBITAL:  4D     -7.505    -7.503
> LSTART ENDS
> 1.427u 0.027s 0:10.38 13.8%0+0k 0+7240io 0pf+0w
> WARNING:  14.061 Bi   CORE electrons leak out of MT-sphere !!!!
> WARNING:  14.061 Bi   CORE electrons leak out of MT-sphere !!!!
> WARNING:  14.061 Bi   CORE electrons leak out of MT-sphere !!!!
> WARNING:  15.406 La   CORE electrons leak out of MT-sphere !!!!
> WARNING:  14.061 Bi   CORE electrons leak out of MT-sphere !!!!
> WARNING:  15.406 La   CORE electrons leak out of MT-sphere !!!!
> WARNING:  15.406 La   CORE electrons leak out of MT-sphere !!!!
>        check La1Bi1S3.outputst how much core charge leaks out
>        if you continue, file .lcore will be created and the scf-cycle
>        will be run with core-density superposition
>        alternatively you can rerun lstart with a smaller ECORE
>
>
> Thanks in advance
> Regards
> sikander
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