[Pw_forum] Help: About spin-polarization

[Huazhong Liu]

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
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