I see no issue. SO mixes the spin up and down together [
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg03696.html
], such that case.energysoup and case.energysodn are the same [
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09685.html
]. I remember reading that this was done to preserve the program logic
[
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2006-January/006552.html ].
On 1/14/2016 11:52 AM, Muhammad Sajjad wrote:
Dear Prof. Balah
I followed the instructions:
1. run normal scf. It was spin-polarized case and I found different
scf.energyup and scf.energydn.
2. initso
3. runsp -so
It is done but when I checked the difference of scf.energysoup and
scf.energysodn there is no difference. May I know the issue?
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