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 1.001. T
1S-803.903411 -803.898620 1.00 1.001. T
2S-100.595366 -100.593339 1.00 1.001. T
2S-100.595366 -100.593339 1.00 1.001. T
2P*-89.575687-89.572019 1.00 1.001. T
2P*-89.575687-89.572019 1.00 1.001. T
2P -87.237957-87.234392 2.00 2.001. T
2P -87.237957-87.234392 2.00 2.001. T
3S -12.310095-12.304838 1.00 1.001. T
3S -12.310095-12.304838 1.00 1.001. T
3P* -8.676791 -8.670481 1.00 1.000. F
3P* -8.676791 -8.670481 1.00 1.000. F
3P -8.361586 -8.355077 2.00 2.000. F
3P -8.361586 -8.355077 2.00 2.000. F
3D* -2.187019 -2.174623 2.00 2.000.9944 F
3D* -2.187019 -2.174623 2.00 2.000.9944 F
3D -2.144032 -2.131383 3.00 3.000.9941 F
3D -2.144032 -2.131383 3.00 3.000.9941 F
4S -0.907245 -0.814618 1.00 1.000.6202 F
4S -0.907245 -0.814618 1.00 1.000.6202 F
4P* -0.336907 -0.246809 1.00 0.000.3584 F
4P* -0.336907 -0.246809 1.00 0.000.3584 F
4P -0.322467 -0.233001 1.00 0.000.3414 F
4P -0.322467 -0.233001 1.00 0.000.3414 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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