[Wien] Promoting Ge 3s shell to valence

[Peter Blaha]

First of all it is clear that when you specify    -12.0
as separation energy, the Ge 3s states at -12.3 will not be included as 
valence. You would need to specify -12.4

However, as far as I remember, there is a "sanity" check for this input 
and "unreasonable" values (very low ones) will not be permitted and are 
thus neglected.

Except for very special situations, I very much doubt that you should 
include Ge 3s as valence electrons.

If you really want to do this, you have to modify the generated 
case.in1, in2 and inc files by hand (add Ge 3s local orbital and 
increase EMIN in case.in1; increase NE and EMIN in case.in2; remove Ge 
3s from inc).

Make sure to check  :NEC01   in the scf file, so that you have the 
correct number of electrons.

On 11/19/2015 11:13 AM, Priyanka Seth wrote:
> Dear all,
>
> I am trying to do a calculation on a Ge compound where I would like to
> promote the core 3s states of Ge (configuration [Ar] 3s2 3p2) to
> semicore and hence be included in the valence states. I am hoping this
> will have some convergence problems I had in the scf cycles.
>
> However, I am not able to select an energy cutoff during lstart that
> allows me to do this:
>
>   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
> -12.5
>    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
> -12.0
> STOP LSTART ENDS
> 0.266u 0.004s 11:47.23 0.0%    0+0k 0+1384io 0pf+0w
>
> where the energy of the states are as follows:
>
>            E-up(Ry)      E-dn(Ry)   Occupancy   q/sphere  core-state
>    1S    -803.903411   -803.898620  1.00  1.00    1.0000  T
>    1S    -803.903411   -803.898620  1.00  1.00    1.0000  T
>    2S    -100.595366   -100.593339  1.00  1.00    1.0000  T
>    2S    -100.595366   -100.593339  1.00  1.00    1.0000  T
>    2P*    -89.575687    -89.572019  1.00  1.00    1.0000  T
>    2P*    -89.575687    -89.572019  1.00  1.00    1.0000  T
>    2P     -87.237957    -87.234392  2.00  2.00    1.0000  T
>    2P     -87.237957    -87.234392  2.00  2.00    1.0000  T
>    3S     -12.310095    -12.304838  1.00  1.00    1.0000  T
>    3S     -12.310095    -12.304838  1.00  1.00    1.0000  T
>    3P*     -8.676791     -8.670481  1.00  1.00    0.9999  F
>    3P*     -8.676791     -8.670481  1.00  1.00    0.9999  F
>    3P      -8.361586     -8.355077  2.00  2.00    0.9999  F
>    3P      -8.361586     -8.355077  2.00  2.00    0.9999  F
>    3D*     -2.187019     -2.174623  2.00  2.00    0.9944  F
>    3D*     -2.187019     -2.174623  2.00  2.00    0.9944  F
>    3D      -2.144032     -2.131383  3.00  3.00    0.9941  F
>    3D      -2.144032     -2.131383  3.00  3.00    0.9941  F
>    4S      -0.907245     -0.814618  1.00  1.00    0.6202  F
>    4S      -0.907245     -0.814618  1.00  1.00    0.6202  F
>    4P*     -0.336907     -0.246809  1.00  0.00    0.3584  F
>    4P*     -0.336907     -0.246809  1.00  0.00    0.3584  F
>    4P      -0.322467     -0.233001  1.00  0.00    0.3414  F
>    4P      -0.322467     -0.233001  1.00  0.00    0.3414  F
>
> I found an earlier question on the mailing list where the user wished to
> use a very low cutoff (~ -30 Ry) here:
> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg05396.html.
> What I am trying to do is far less extreme, I am only promoting one
> shell to the valence. Why can I not do this in lstart, and is there
> another way around this problem?
>
> Thank you in advance for your help.
>
> Best wishes,
> Priyanka Seth
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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