[Pw_forum] Ni/Graphene interaction

[Sugata Chowdhury]

Dear All,

I would like to understand graphene/Ni interactions. I am doing spin
polarized calculations. I am using norm-conserving pseudopotential and
PWSCF 5.4. My system is not converging properly. It's energy is increasing
after few steps. Below I have mentioned my input please find it. Please let
me know your suggestions.

Thank you,
SC
Materials Science and Engineering
CUA, USA.


Input:-

&CONTROL

                 calculation = 'relax',

                 restart_mode='from_scratch'

                 outdir = '/tmp/snc8_Ni_1G_T/'

                 prefix='Ni_1G_T',

                 forc_conv_thr = 1.0D-5,

                 etot_conv_thr = 1.0D-6,

                 wf_collect=.true.

                 verbosity = 'high'

                 !tstress = .true.

                 tprnfor = .true.

                 pseudo_dir = '/home/snc8/2D-Materials/Graphene/Potential',

 /

 &SYSTEM

                       ibrav = 0,

                   !celldm(1) = 18.597618886032886032886032886033,

                   !celldm(3) = 2.0325202936826629252058574810555,

                         nat = 7,

                        ntyp = 2,

                       !nbnd = 56,

                       nspin = 2

                    !lspinorb = .true.,

                    !noncolin = .true.,

      starting_magnetization(1) = 0.5,

      starting_magnetization(2) = 0.0,

                     ecutwfc = 60,

                     !ecutrho = 400

                occupations='smearing', smearing='mp',

                   degauss=0.02

                   input_dft = 'vdw-df2-c09'

                   ts_vdw_econv_thr = 1.5D-6

                    /



&ELECTRONS

                    !diagonalization='david'

                    !electron_maxstep = 500

                    !startingwfc='random'

                    !mixing_mode = 'plain'

                    conv_thr = 1.0D-8

                    !mixing_mode = 'TF'

                    !mixing_ndim = 8,

                    mixing_beta = 0.3D0,

 /

  &IONS

                 ion_dynamics       = 'damp',

                 upscale           = 100.D0,

/

CELL_PARAMETERS {angstrom}

        2.4800000000         0.0000000000         0.0000000000

       -1.2400000000         2.1477430179         0.0000000000

        0.0000000000         0.0000000000        42.0000000000



ATOMIC_SPECIES

    Ni  58.6934 ni_gga_srl.upf

     C   12.011  c_gga_srl.upf



ATOMIC_POSITIONS {crystal}

C        0.000000000   0.000000000   0.064200000

C        0.333333313   0.666666627   0.064200000

C        0.000000000   0.000000000   0.145200000    0   0   0

C        0.666666627   0.333333333   0.145200000    0   0   0

Ni       0.000000000   0.000000000   0.226200000    0   0   0

Ni       0.333333343   0.666666687   0.274800000

Ni       0.666666627   0.333333313   0.323400000
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