Hi Huazhong, Only problem I can spot is that the smearing is a little bit too large. Room temperature is only 23meV, degauss = 0.002Ry would be more reasonable. I guess the situation is that the single electron should be a d state of Ti, but PBE functional makes it a delocalized state and the system becomes metallic, then big smearing completely eliminates magnetization... Just my guess...
On Thu, May 17, 2012 at 9:58 PM, Huazhong Liu <huazhorg at 163.com> wrote: > Dear all, > I have got a problem of spin-polarization calculation. I put one H > atom onto the stoichiometric TiO2 surface. I think that is must have > magnetic properties after I optimized the adsorption system. But I didn't > find the magnetism in the system after the calculation. Here are the > parameters which set for spin-polarization calculation: > ................... > / > &system > ibrav=.......... > nat=49 , ntyp=3, > nspin=2, > starting_magnetization(1)= 0.5 > starting_magnetization(2)= 0.5 > starting_magnetization(3)= 0.5 > ecutwfc=30.0, > ecutrho=300.0, > occupations='smearing', smearing='gauss', degauss=0.02, > / > ATOMIC_SPECIES > Ti 47.867 Ti.pbe-sp-van_ak.UPF > O 15.9994 O.pbe-van_ak.UPF > H 1.00794 H.pbe-van_ak.UPF > ........................... > > I got the result as below: > The total energy is the sum of the following terms: > > one-electron contribution = -12795.07240972 Ry > hartree contribution = 6472.21004247 Ry > xc contribution = -456.66736582 Ry > ewald contribution = 3879.97911645 Ry > smearing contrib. (-TS) = -0.01329486 Ry > > total magnetization = 0.00 Bohr mag/cell > absolute magnetization = 0.00 Bohr mag/cell > > convergence has been achieved in 10 iterations > .................................. > > Will you please find any problem in my parameters? Why I can not get the > magnetism of the system? Thank you! > > regards, > Huazhong Liu > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Jia Chen Dept of Chemistry Princeton University Princeton, NJ 08544 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120518/ff38a13f/attachment.htm