QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: qnsyhanjiu on April 26, 2011, 15:05

Title: how to set up
Post by: qnsyhanjiu on April 26, 2011, 15:05

when I computer,the electron density how to setting up? in the manal,the Mn was setting up -1/5=-0.2,but Fe=2.23/4,why the Fe is not Fe=4/6?why?
I trust I will receive a good answer,thank you!

Title: Re: how to set up
Post by: Anders Blom on April 26, 2011, 16:44

Hopefully this helps
http://quantumwise.com/documents/manuals/latest/ReferenceManual/index.html/ref.initialspin.html
("Notes" section)

Title: Re: how to set up
Post by: qnsyhanjiu on April 28, 2011, 09:24

when I see the manual ,I can't understand,such as,Eu,how to setup the initial_scaled_spin? Or,C,how to setup? I hope to receive a good answer.Thank you!

Title: Re: how to set up
Post by: Anders Blom on April 28, 2011, 10:35

Eu is currently not supported.

For C, just set the initial spin to 1 (or -1, depending on what you want, or 0 for no polarization), that usually works just fine. Note that this is just the INITIAL value, the real value will be determined self-consistenly.

Title: Re: how to set up
Post by: qnsyhanjiu on April 28, 2011, 11:04

Dear Anders Blom
When I setup the Eu=1,if it influence the computer result, and I setup the inital the spin ,when I computer the sel-consisten,how to find the last spin? Thank you!

Title: Re: how to set up
Post by: Anders Blom on April 28, 2011, 13:03

The resulting spin-polarization can be seen from the up and down Mulliken populations.