Dear Stefano, Thank you for your response. Suppose instead of isolated H atom, if I use H2 molecule. Then what will be nspin? Will it be same?
On Sun, Jul 23, 2017 at 9:53 AM, stefano de gironcoli <[email protected]> wrote: > dear Rajesh, > > nspin =2 (meaning two independent spin components in the density) > > metallic calculation or rather define the total magnetization. > nband > 1. 2-3 should be ok. default values are usually fine. > > starting_magnetization(1)=anything different from zero, in this case > 0.7-0.9 should be ok, even 1.0. > > An Hydrogen isolated atom may have some issues due to the fact that one of > the two spin channels should be completely empty and I'm not sure how the > code deal with zero density. > > maybe you can do calculations for total_magnetization 0.7, 0.8, 0.9, 0.95, > 0.99 and see where it goes. > > stefano > > > On 23/07/2017 05:40, Rajesh wrote: > > Dear users > I am very new to quantum expresso. I want to calculate energy of a > hydrogen atom. For that I need nspin, nbnd and starting magnetisation. From > where I can get these values? > > Thank you. > > Rajesh > > > _______________________________________________ > Pw_forum mailing > [email protected]http://pwscf.org/mailman/listinfo/pw_forum > > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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