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 <[email protected]> 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 / [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 >> >> >> >> > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- 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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