[Pw_forum] convergence NOT achieved after 100 iterations: stopping (even for a relaxed structure from VASP)

[Masood Yousaf]

Dear Members,

Kindly have a look at the input file and suggest  why its so hard to
converge this relatively moderate system. I tried to fix in different ways
but failed. I tried the same structure in VASP and had no problem. I want
to calculate RAMMAN spectra and that can only be calculated with LDA
functional in Quantum espresso. I am using QE 5.1.


 &control
    calculation='relax'
    restart_mode='from_scratch'
    pseudo_dir = '/share/QE_pseudo'
    outdir='./'
    prefix='Graphane'
    forc_conv_thr=1.0D-4
    nstep=10000
/
 &system
    ibrav=  0
    nat=  32,  ntyp= 3
    nspin =2
    starting_magnetization(2) = 0.7
    ecutwfc =60.0
    occupations='smearing'
    degauss=0.002
    smearing='mv',
/
 &electrons
    conv_thr=1.0D-9
    mixing_mode='plain'
    mixing_beta=0.1D0
 /
&ions
   ion_dynamics = 'bfgs'
  /
! &cell
!    cell_dynamics = 'damp-w'
!   cell_factor = 10.1D0
/
CELL_PARAMETERS {angstrom}
     4.9363447999999996    0.0000000000000000    0.0000000000000000
     2.4681723999999998    4.2750000000000004    0.0000000000000000
     0.0000000000000000    0.0000000000000000   25.0000000000000000
ATOMIC_SPECIES
C  12.0111 C.pw-mt_fhi.UPF
Ni 58.6934 Ni.pw-mt_fhi.UPF
F  18.9984  F.pw-mt_fhi.UPF
ATOMIC_POSITIONS {angstrom}
C        3.116840000      3.174350000      1.386070000
C        5.584900000      3.174230000      1.386000000
C        1.882610000      1.036880000      1.385940000
C        4.350760000      1.036680000      1.385960000
C        1.882750000      2.461910000      1.888240000
C        0.648640000      0.324320000      1.888230000
C        4.350960000      2.461770000      1.888140000
C        3.116790000      0.324280000      1.888150000
C        1.882980000      2.461940000      3.476540000
C        0.648890000      0.324350000      3.476400000
C        4.351250000      2.461930000      3.476230000
C        3.117130000      0.324400000      3.476380000
C        6.819130000      3.887150000      3.951040000
C        4.351050000      3.887040000      3.950790000
C        3.116960000      1.749700000      3.950740000
C        5.585010000      1.749700000      3.950910000
Ni       6.828000000      3.886970000      5.917170000
Ni       3.131720000      0.323340000      7.993850000
Ni       4.367640000      1.035220000     10.009150000
Ni       4.359850000      3.886850000      5.916790000
Ni       0.663590000      0.323340000      7.993930000
Ni       1.899450000      1.035270000     10.009360000
Ni       5.593900000      1.749490000      5.916940000
Ni       4.365770000      2.460850000      7.993890000
Ni       5.601750000      3.172800000     10.009260000
Ni       3.125750000      1.749380000      5.916700000
Ni       1.897660000      2.460880000      7.993900000
Ni       3.133520000      3.172820000     10.009440000
F        5.584240000      3.175000000      0.000730000
F        4.350170000      1.037440000      0.000850000
F        1.882110000      1.037660000      0.000890000
F        3.116200000      3.175230000      0.000920000
K_POINTS {automatic}
  5 5 1 0 0 0


-- 

Best Wishes

Masood Yousaf

Ulsan National Institute of Science and Technology, Korea
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