[Pw_forum] convergence NOT achieved after 100 iterations: stopping (even for a relaxed structure from VASP)
Ari P Seitsonen
Ari.P.Seitsonen at iki.fi
Thu Oct 8 11:32:16 CEST 2015
Dear Masood Yousaf,
Sorry, my mistake indeed: I forgot that XCrysDen (at least in version
1.5.53) does not recognise the Ångström units. Please try with 'local-TF'.
Greetings,
apsi
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / 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 A. P. Seitsonen,
>
> thank you for your suggestions. I will try it. Would you please explain more
> about your comment "Please try multiplying your lattice vectors laterally by
> two". What is motivation behind this move ? The input lattice vectors are in
> accordance with the 2*2 supercell.
>
> Best wishes
> Masood Yousaf
> UNIST, KOREA
>
>
>
> On Thu, Oct 8, 2015 at 5:30 PM, Ari P Seitsonen <Ari.P.Seitsonen at iki.fi>
> wrote:
>
> 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 / Ari.P.Seitsonen at iki.fi /
> 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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>
>
>
>
> --
>
> Best Wishes
>
> Masood Yousaf
>
> Postdoctoral researcher
>
> Ulsan National Institute of Science and Technology, Korea
>
> Cell.: +82-010-3320-1984
>
>
>
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