spinat  [SOLVED]

structure determination,...

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spinat  [SOLVED]

Postby Najmeh » Wed Nov 07, 2018 11:14 pm

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,
Attachments
Gd2SiO5_DOS.in
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Najmeh
 
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Re: spinat

Postby Boris » Fri Nov 09, 2018 3:03 pm

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
----------------------------------------------------------
Boris Dorado
Atomic Energy Commission
France
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Re: spinat

Postby Najmeh » Sat Nov 10, 2018 9:19 pm

Thank you,

Best regards,
Najmeh
Najmeh
 
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