[Pw_forum] Constrained Direction of Magnetization

[Sahar Mirshamsi]

This is one simple example of my input file:

 &system
    ibrav = 0, celldm(1)=1.88, nat=, ntyp= 6
    ecutwfc = 25.0, ecutrho = 250.00,
    starting_magnetization(1)=1,  
    starting_magnetization(2)=-1, 
    starting_magnetization(3)=1, 
    starting_magnetization(4)=-1,  
    starting_magnetization(5)=1, 
    starting_magnetization(6)=-1, 
    noncolin=.TRUE., constrained_magnetization='atomic', lambda=1.d0, 

angle2(1)=5,angle2(2)=5,angle2(3)=5,angle2(4)=5,angle2(5)=5,angle2(6)=5,
    angle1(1)=358,angle1(2)=36,angle1(3)=71,
    angle1(4)=107,angle1(5)=143,angle1(6)=179,
    occupations='smearing', smearing='gaussian', degauss=0.01
.
.
.

K_POINTS (automatic)
1 1 2  0 0 0.5

I have much more atoms in the actual system.
I have tried even lambda=1 and it did not converge, by smaller lambda do
you mean even smaller than 1? 

Thanks,

-----------------------------------------------
Sahar Mirshamsi
Quantum Theory Project (QTP) and Physics Department,
University of Florida