[QE-users] Magnetic Field with constrained_magnetization = 'total'

[Andrey Chibisov]

Hello, everybody.
I'm going to calculate bulk P-doped Si with fixed_magnetization. Unfortunately, I can't to get convergence at all.
Can you help me?


&CONTROL
calculation ='scf',
restart_mode='from_scratch',
verbosity='high',
     tprnfor = .true.,
     tstress =.true.,
 wf_collect = .TRUE.,
    pseudo_dir='/home/achibisov/P_Si/PP_noncolin',
    outdir='/home/achibisov/P_Si/PP_noncolin/TDDFT/1P/E_f_m/temp',
/
&SYSTEM
ibrav=14,
celldm(1)=20.5258272198d0, celldm(2)=2.0000000000d0, celldm(3)=1.0000000000d0,
celldm(4)=0.0000000000d0, celldm(5)=0.0000000000d0, celldm(6)=0.0000000000d0,
nat = 128,
ntyp = 2,
ecutwfc = 35,
ecutrho = 280,
nosym=.true.,
occupations = 'smearing',
smearing = 'gauss',
degauss = 0.005,
   lspinorb=.true.,
   noncolin=.true.,
!   starting_magnetization(2) = 1.0
   constrained_magnetization = 'total',
fixed_magnetization(1) = 0.0
fixed_magnetization(2) = 0.0
fixed_magnetization(3) = 0.02
lambda = 0.1,
nbnd = 536,.
/
&ELECTRONS
conv_thr = 1.D-6,
mixing_beta = 0.7,
mixing_mode='local-TF',
/
&IONS
ion_dynamics = 'bfgs',
/
&CELL
cell_dynamics = 'bfgs',
/
ATOMIC_SPECIES
Si 28.0855 Si.UPF
P 30.973800d0 P.UPF
ATOMIC_POSITIONS (crystal)


-- 
Best regards,
Dr. Andrey Chibisov, Ph.D.
Senior Researcher,
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