QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: njuxyh on November 27, 2018, 07:33

Title: about the initial spin of system containing Hydrogen atoms
Post by: njuxyh on November 27, 2018, 07:33

Hi all:

a few days ago, I found a page titled "potential problem xxx", about initial spin setting up. I remember it said it is better to set initial spin 0.99 not 1 to avoid the convergence  problem,
but I cannot remember where to find the page online.
is there anyone kindly to let me know where it is now

3x very much!

Title: Re: about the initial spin of system containing Hydrogen atoms
Post by: Petr Khomyakov on November 27, 2018, 09:37

The general description and usage examples of how to use Initial Spin is given in the reference manual, https://docs.quantumwise.com/manual/Types/InitialSpin/InitialSpin.html. In some cases, you may want to reduce the initial spin, ant it can be set to 0.99 indeed or to a somewhat smaller value.  However, I believe there is no "magic" number, and it is more a matter of numerical experiment when it comes to convergence issues.