Hi Dear,
I am using spin polarization in paw+u approach, my problem is about input variable "spinat". I could not understand it exactly.
for Gd with [Xe] 4f75d16s2, I set the spinat 0 0 7, but I am not sure about it. Is it correct or not?
My input file is attached.
Best,
spinat [SOLVED]
Moderator: bguster
spinat [SOLVED]
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Gd2SiO5_DOS.in- (3.49 KiB) Downloaded 255 times
Re: spinat
Hi
The exact value of spinat doesn't really matter, if I remember correctly it just helps with the initialization but then the magnetic moments get optimized anyway.
If the electronic configuration of Gd is indeed [Xe] 4f5 5d1 6s2, then as a first guess it makes sense that the magnetic moments will be somewhere around 6 muB. So 0 0 7 should be a good starting point.
Cheers
Boris
The exact value of spinat doesn't really matter, if I remember correctly it just helps with the initialization but then the magnetic moments get optimized anyway.
If the electronic configuration of Gd is indeed [Xe] 4f5 5d1 6s2, then as a first guess it makes sense that the magnetic moments will be somewhere around 6 muB. So 0 0 7 should be a good starting point.
Cheers
Boris
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Boris Dorado
Atomic Energy Commission
France
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Boris Dorado
Atomic Energy Commission
France
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