QuantumATK Forum
Welcome,
Guest
. Please
login
or
register
.
Did you miss your
activation email
?
1 Hour
1 Day
1 Week
1 Month
Forever
Login with username, password and session length
News:
QuantumATK W-2024.09 version released on Sep 9, 2024
Home
Help
Search
Login
Register
QuantumATK Forum
»
QuantumATK
»
General Questions and Answers
»
Spin polarized calculation using initial spin non collinear
« previous
next »
Print
Pages: [
1
]
Go Down
Author
Topic: Spin polarized calculation using initial spin non collinear (Read 3631 times)
0 Members and 1 Guest are viewing this topic.
hemant arora
New QuantumATK user
Posts: 1
Country:
Reputation: 0
Spin polarized calculation using initial spin non collinear
«
on:
June 21, 2024, 09:26 »
Hello,
I am using spin-polarized GGA calculation and setting the initial spin noncollinear. will this noncollinear initial spin affect the output?
Let's assume In my calculation I have set spin-polarized GGA FHI pseudopotential. The noncollinear initial spin is first put in the x-direction and then all in the z-direction. Will the output characteristic (Mulliken population or transmission spectra) be the same or different?
Logged
Anders Blom
QuantumATK Staff
Supreme QuantumATK Wizard
Posts: 5575
Country:
Reputation: 96
Re: Spin polarized calculation using initial spin non collinear
«
Reply #1 on:
July 30, 2024, 00:06 »
Not necessarily, it's after all just a starting guess for the relative populations. Of course there is always a risk you precondition it towards a local minimum, but that chance is always there no matter how you select the initial guess.
Logged
Print
Pages: [
1
]
Go Up
« previous
next »
QuantumATK Forum
»
QuantumATK
»
General Questions and Answers
»
Spin polarized calculation using initial spin non collinear