[Pw_forum] fixed spin moment calculation

[yumin qian]

  Dear PWSCF users
   I am doing calculate on the antiferromagnetic ground state of LiNiO2, I
want to plot the energy as a function of fixed spin moment  of Ni atom.
  the following is my in put file for pwscf

 &system
    ibrav = 0, nat=16 , ntyp= 4,
    ecutwfc = 35.0, ecutrho = 200.0,
    occupations='smearing', smearing='gaussian', degauss=0.02
    nspin=2,constrained_magnetization='atomic',
starting_magnetization(1)= 0.0,
starting_magnetization(2)= 1.8,
starting_magnetization(3)=-1.8,
starting_magnetization(4)= 0.0,
lda_plus_u=.true.
Hubbard_U(1)=0.0
Hubbard_U(2)=3.0
Hubbard_U(3)=3.0
Hubbard_U(4)=0.0
  /
 &electrons
    diagonalization='david',
    conv_thr = 1.0e-6,
    mixing_beta = 0.5,
 /
ATOMIC_SPECIES
Li     *6.914*      Li.pbe-n-mt_bw.UPF
Ni1   *58.6934*    Ni.pbe-n-van.UPF
Ni2   *58.6934*    Ni.pbe-n-van.UPF
O   15.9994      O.pbe-van_bm.UPF

and the output file gives

 ==============================================================================
     atom number    5 relative position :   -0.1652   0.2839   0.5083
     charge :     2.373353
     magnetization :          1.544423
     magnetization/charge:    0.650735
     constrained moment :     1.800000

 ==============================================================================
the output file gives a magnetic moment of 1.5444 ,how should I do to make
the calculation  converge to the starting_magnetization 1.8 ?

I change the starting_magnetization(2) and starting_magnetization(3) from
1.8 to 0.8 , then I will get the E(m) curve.  how should I do , does anyone
give
a suggestion ?
-- 
Sincerely Y. M. Qian
Lab.of Condensed Matter Theory and Materials Computation
Institute of Physics
Chinese Academy of Sciences
Tel:  + 8610 8264 9147
E-Mail:yuminqian at gmail.com <E-Mail%3Ayuminqian at gmail.com>
P.O.Box 603   Beijing 100190
China
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20090311/8c984f2c/attachment.html>