[Pw_forum] Frequency Dependent Dielectric Function (Layla Martin-Samos)

[Tsogbadrakh N]

Hello All,

I am calculating the optimization of MoS2 with the non collinear calculation with spin orbit interaction using the full relativistic ultra soft pseudo potential.  The non magnetic calculation with spin orbit interaction is ok.

Here the SCF iteration does not converge.

Please advice me

The input file is written  on below.

&control
    calculation = 'relax',
    restart_mode='from_scratch',
    title = 'Bulk_MoS2_SP2_SOI_exp_unit_cell',
    prefix='Bulk_MoS2_SP2_SOI_exp',
    verbosity = 'high',
    pseudo_dir =  './',
    outdir='./',
    etot_conv_thr = 1.0E-4,
    forc_conv_thr = 1.0D-3,
    tstress = .true.,
    tprnfor = .true.,
   /
&system
    ibrav=4,
    celldm(1) = 5.97153412390939732180,
    celldm(3) = 3.89050632911392405063,
    nat=6, ntyp=2,
    nspin=1,
    starting_magnetization(1) = -1.0,
    starting_magnetization(2) =  1.0,
    ecutwfc=30.0, ecutrho=500.0,
    occupations='smearing', smearing='fermi-dirac', degauss=0.001,
    input_dft  =  'PBE',
    noncolin = .true.,
    lspinorb = .true.,
   /
&electrons
    electron_maxstep  =  2000,
    conv_thr  =  1.0d-8,
    mixing_mode  =  'plain',
    mixing_beta = 0.05,
    mixing_ndim = 10,
    diagonalization   =  'cg',
 /
&IONS
    ion_dynamics = 'bfgs',
    upscale   = 100D0,
    trust_radius_max = 0.8D0,
    trust_radius_min = 1.D-3,
    trust_radius_ini = 0.5D0,
 /
ATOMIC_SPECIES
  S    32.065   S.rel-pbe-n-rrkjus_psl.0.1.UPF
  Mo   95.960   Mo.rel-pbe-spn-rrkjus_psl.0.2.UPF
ATOMIC_POSITIONS {crystal}
          S     0.3333333  0.6666667  0.6323308
          S    -0.3333333 -0.6666667  0.1323308
          S     0.6666667  0.3333333 -0.6323308
          S    -0.6666667 -0.3333333 -0.1323308
          Mo    0.3333333  0.6666667  0.2500000
          Mo   -0.3333333 -0.6666667  0.7500000
K_POINTS automatic
8  8  4  0  0  0
-------
Dr. Tsogbadrakh Namsrai

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20121130/27344445/attachment.html>