[Pw_forum] convergence NOT achieved after 100 iterations: stopping (even for a relaxed structure from VASP)
Masood Yousaf
masoodyousaf1 at gmail.com
Thu Oct 8 11:26:56 CEST 2015
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 <%2B82-10-4452-0850>
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