[Pw_forum] nonmagnetic solution of bct Fe

[Hongbin Zhang]

Dear all users,

I am trying to do some test calculation of Fe, actually, bct Fe, with
pwscf 3.2.3. However, with the input file attached, I got a nonmagnetic
state --- the total magnetic moments is ZERO.

However, the input file works for bcc Fe and FePt, at least I could get
Ferromagnetic states for these two.

Any comments? or suggestions? Thanks a lot.

PS: I also tried without starting_magnetization(2), which is correct
according the DOC/INPUT_PW, but nonmagnetic still.

Best wishes,

Hongbin Zhang



-------------- next part --------------
 &control
    calculation='scf'
    restart_mode='from_scratch',
    prefix='fe',
    tprnfor = .true
    tstress = .true
    pseudo_dir = './',
    outdir='./'
 /
 &system
    ibrav=7, celldm(1) =5.3329286, celldm(3)=0.95178592, nat=2, ntyp=1,
    nspin = 2, starting_magnetization(1)=0.9, starting_magnetization(2)=0.9,
    ecutwfc = 30.0, ecutrho = 288.0,
    occupations='smearing', smearing='methfessel-paxton', degauss=0.02
 /
 &electrons
    conv_thr = 1.0e-8
    mixing_beta = 0.7 
 /
ATOMIC_SPECIES
 Fe 55.847 Fe.pz-sp-van_ak.UPF
ATOMIC_POSITIONS
 Fe 0.0 0.0 0.0
 Fe 0.5 0.5 0.5
K_POINTS {automatic}
 12 12 12 0 0 0