Dear Masood Yousaf,
Please try multiplying your lattice vectors laterally by two; I would
also try the 'mixing_mode = "local-TF"': That works better for me in
inhomogeneous systems such as slabs (ie where there are high-density
regions and vacuum).
Some other notes:
- Why not using 'ibrav = 4' and 'a', 'c' to define the lattice vectors?
You would have much better accuracy, symmetries etc. Likewise for the
coordinates, more precise digits would allow finding symmetries etc
- Eventually the FHI potentials will need much higher cut-off energy, I
seem to remember something like 90-120 Ry for Ni... (just for curiosity,
I had the honour to share the office for some time with the GPP, Guru of
Pseudo Potentials, at FHI, from whom the parametres of these pseudos might
still originate from ;)
Good Luck from Almost-Sunny Montrouge,
apsi
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
Ari Paavo Seitsonen / [email protected] / http://www.iki.fi/~apsi/
Ecole Normale Supérieure (ENS), Département de Chimie, Paris
Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935
On Thu, 8 Oct 2015, Masood Yousaf wrote:
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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