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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