[Pw_forum] Convergence Problem for Ni111-3 layer system

[YousafMasood]

Respected Members,

Need guidance to reach converge in case of Ni111-3 layer system. I've been modifying input file to reach convergence. The structure file and total energies, scf correction etc. are mentioned below.

 &control
    calculation='relax'
    restart_mode='from_scratch'
    pseudo_dir = '/share/QE_pseudo'
    outdir='./'
    prefix='Graphane'
    forc_conv_thr=1.0D-4
!   dt = 20
!   tefield = .true.
    nstep=10000
/
 &system
    ibrav=  0
    nat=  12,  ntyp= 1
    nspin =2
    starting_magnetization(1) = 3
    ecutwfc =60.0
    occupations='smearing'
    degauss=0.002
/
 &electrons
!   conv_thr=1.0D-8
&nbs p;   mixing_mode='plain'
    scf_must_converge=.false.
    mixing_beta=0.1D0
!   electron_maxstep=400
 /
&ions
   ion_dynamics = 'damp'
  /
! &cell
!    cell_dynamics = 'damp-w'
!   cell_factor = 10.1D0
/
CELL_PARAMETERS {angstrom}
   4.628949678  -0.000059278   0.000000171
   2.314520462   4.008780752   0.000050258
  -0.000002055   0.000164552   15.363102749
ATOMIC_SPECIES
Ni 58.6934 Ni.pbe-mt_fhi.UPF
ATOMIC_POSITIONS {angstrom}
Ni       6.185153742   3.646046341   1.348253377
Ni       2.712614085   0.304163956   3.137196752
Ni       3.868845875   0.973870891   4.923613077
Ni & nbsp;     3.868707285   3.6463! 35425&nb sp;  1.348349557
Ni       0.397681999   0.305359478   3.137818635
Ni       1.556053191   0.973656938   4.923489587
Ni       5.027141343   1.640311285   1.348093705
Ni       3.870657487   2.309939961   3.137315885
Ni       5.026647342   2.977909685   4.924371542
Ni       2.712061470   1.641532191   1.348727685
Ni       1.554291792   2.310167576   3.137760015
Ni       2.712625276   2.976880170   4.923492121
K_POINTS {automatic}
  5 5 1 0 0 0

!    total energy           & nbsp;  =    -834.04552747 Ry 
!    total energy              =    -834.04325469 Ry
!    total energy              =    -834.04425938 Ry
!    total energy              =    -834.04556520 Ry
!    total energy              =    -834.04556221 Ry
!    total energy              =    -834.04560185 Ry
!    total energy              =    -834.04580045 Ry
!    tota l energy        &nbs! p;      =    -834.04582115 Ry
!    total energy              =    -834.04583776 Ry
!    total energy              =    -834.04584253 Ry
!    total energy              =    -834.04583029 Ry
!    total energy              =    -834.04589055 Ry
!    total energy              =    -834.04570016 Ry
!    total energy              =    -834.04490235 Ry
!    total energy              =    -834.04560042 Ry
!    total energy              =    -834.04574493 Ry
!    total energy              =    -834.04600448 Ry

scf.out:     Total force =     0.088206     Total SCF correction =     0.113130
scf.out:     Total force =     0.140165     Total SCF correction =     0.037912
scf.out:     Total force =     0.092519     Total SCF correction =     0.030267
scf.out:     Total force =   &nbs p; 0.048388     Total SCF correction =&n! bsp;&nbs p;   0.016446
scf.out:     Total force =     0.062745     Total SCF correction =     0.044247
scf.out:     Total force =     0.104253     Total SCF correction =     0.116776
scf.out:     Total force =     0.053904     Total SCF correction =     0.025717
scf.out:     Total force =     0.122921     Total SCF correction =     0.063699
scf.out:     Total force =     0.025226     Total SCF correction =     0.027631
scf.out:     Total force =     0.011274     Total SCF correction =   &nbs p; 0.012270
scf.out:     Total force =     0.025677     Total SCF correction =     0.021381
scf.out:     Total force =     0.035157     Total SCF correction =     0.034833
scf.out:     Total force =     0.063476     Total SCF correction =     0.056687
scf.out:     Total force =     0.079490     Total SCF correction =     0.079141
scf.out:     Total force =     0.052827     Total SCF correction =     0.069824
scf.out:     Total force =     0.064376     Total SCF correction =     0.027837
scf.out:     Total force = &nbs! p;    0.067484     Total SCF correction =     0.037266
scf.out:     Total force =     0.015039     Total SCF correction =     0.024648
scf.out:     Total force =     0.046140     Total SCF correction =     0.040192
scf.out:     Total force =     0.025068     Total SCF correction =     0.017854
scf.out:     Total force =     0.020379     Total SCF correction =     0.020046
scf.out:     Total force =     0.034212     Total SCF correction =     0.034744
scf.out:     Total force =     0.026 304     Total SCF correction =     0.033508
scf.out:     Total force =     0.083963     Total SCF correction =     0.083887
scf.out:     Total force =     0.102462     Total SCF correction =     0.099927
scf.out:     Total force =     0.027946     Total SCF correction =     0.029401
scf.out:     Total force =     0.044795     Total SCF correction =     0.053232
scf.out:     Total force =     0.053163     Total SCF correction =     0.019175
scf.out:     Total force =     0.016463 &n bsp;   Total SCF correction =   &nb! sp; 0.01 8985
scf.out:     Total force =     0.037059     Total SCF correction =     0.024049
scf.out:     Total force =     0.036207     Total SCF correction =     0.033862
scf.out:     Total force =     0.253157     Total SCF correction =     0.023862

Best wishes
Masood
UNIST, Korea

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