[Pw_forum] How to constrain the magnetization along z-axis

[Jinsen Han]

Dear All,

 

I want to calculate the magnetization along z-axis in a Chromium droped graphene system. There are two elements in the system: Cr and C. Here attatched the spin related part of input file:

=================================

  &system

     ibrav=12,

     celldm(1)=27.886706758, celldm(2)=1.0,  celldm(3)=1.5

     celldm(4)=0.5,

     nat=156,

     nbnd=800,

     ntyp=2,

     ecutwfc=50.0, ecutrho=450.0

     occupations='smearing', smearing='methfessel-paxton', degauss=0.01

     noncolin = .true.

     angle1(2)= 0,

     angle2(2)= 0,

     starting_magnetization(2)=-1.0,

     constrained_magnetization='atomic'

     nosym= .true.

     london=.true.

  /

  &electrons

    conv_thr =  1.0d-6

     mixing_beta = 0.1

  /

ATOMIC_SPECIES

  C  12.0     C.pbe-van_bm.UPF

  Cr 52.0     Cr.pbe-sp-van.UPF

=================================

However, the output file (attached blow) shows that not only the magnetic moment of Chromium was constrained, but that of Carbon was also constrained. And the magnetization of Chromium has the x-y component besides z component.

Which parameter shoud I change or add in the input file? Would you please give me any suggestion?

=============================================

     atom number    2 relative position :    0.0838   0.0483   0.0043

     charge :     1.700856

     magnetization :         -0.000007   -0.000000   -0.074105

     magnetization/charge:   -0.000004   -0.000000   -0.043569

     polar coord.: r, theta, phi [deg] :     0.074105  179.994790 -178.968975

     constrained moment :     0.000000    0.000000  -20.000000

=============================================

     atom number   38 relative position :    0.4168   0.2406   0.1135

     charge :    11.552952

     magnetization :         -0.000634    0.000521   -0.077706

     magnetization/charge:   -0.000055    0.000045   -0.006726

     polar coord.: r, theta, phi [deg] :     0.077710  179.394945  140.568470

     constrained moment :     0.000000    0.000000   -1.000000

=============================================

 

Thank you!

 

Best regards,

Jinsen Han




--

Jinsen Han


Department of Physics, 4-409
College of Science
National University of Defense Technology
Changsha, 410073
P.R. China
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