The way to optimize spin while fixing cell geometry
Posted: Sun Feb 24, 2008 10:12 pm
I am new VASP user (moving from Gaussian to VASP), and learning it pretty much by myself. I went through most of Hands on examples, and started my own calculations. I have number of questions, but this is the first one.
I'd like to optimize only spin for Fe crystal while fixing cell parameters. Does ISIF=2 do this job, and where I can see the results? Also if I want to fix spin and optimize geometry, is NUPDOWN the tag to fix it?
I appreciate if someone could help me out.
Thank you very much.
I'd like to optimize only spin for Fe crystal while fixing cell parameters. Does ISIF=2 do this job, and where I can see the results? Also if I want to fix spin and optimize geometry, is NUPDOWN the tag to fix it?
I appreciate if someone could help me out.
Thank you very much.