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

[Layla Martin-Samos]

Hi, you could try to use a larger smearing (larger degauss).

cheers

Layla

2012/11/30 Tsogbadrakh N <Tsogbadrakh at num.edu.mn>

>  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 *
>
>
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>
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