[QE-users] Total force does not coverge
IORI, Federico
federico.iori at airliquide.com
Wed Mar 6 10:51:35 CET 2019
HI.
To me the mixing_beta is slightly too high.
Try with 0.02
Regards
ff
On Wed, Mar 6, 2019 at 10:03 AM Gui Wei <201707021019 at cqu.edu.cn> wrote:
> Dear QE users,
> I am trying to optimize the adsorption system that contain Fe(110)
> substrate and single-layer graphene connected to an oxygen atom.I got the
> total force and the energy like this.At first, everything was fine,but
> after 0.006846 the total force began to increase ,causing the total force
> not to converge ,it is a extremely strange result.Is there any way to solve
> this problem?
>
> Any suggestions would be greatly appreciated.
> Thank you.
>
>
> Total force = 0.316790 energy new = -4107.2627566975 Ry
> Total force = 0.246608 energy new = -4107.3151393348 Ry
> Total force = 0.156503 energy new = -4107.3635865834 Ry
> Total force = 0.119628 energy new = -4107.3895957292 Ry
> Total force = 0.078444 energy new = -4107.3969303863 Ry
> Total force = 0.052366 energy new = -4107.4017754787 Ry
> Total force = 0.040309 energy new = -4107.4042249914 Ry
> Total force = 0.033754 energy new = -4107.4058726129 Ry
> Total force = 0.028026 energy new = -4107.4071437156 Ry
> Total force = 0.025319 energy new = -4107.4081667548 Ry
> Total force = 0.024093 energy new = -4107.4089392392 Ry
> Total force = 0.022277 energy new = -4107.4096467799 Ry
> Total force = 0.019561 energy new = -4107.4102126980 Ry
> Total force = 0.016523 energy new = -4107.4106348116 Ry
> Total force = 0.014292 energy new = -4107.4109663982 Ry
> Total force = 0.013121 energy new = -4107.4112149183 Ry
> Total force = 0.011934 energy new = -4107.4114021825 Ry
> Total force = 0.011261 energy new = -4107.4115692713 Ry
> Total force = 0.010521 energy new = -4107.4117253881 Ry
> Total force = 0.009179 energy new = -4107.4118535327 Ry
> Total force = 0.008233 energy new = -4107.4119532022 Ry
> Total force = 0.007949 energy new = -4107.4120378076 Ry
> Total force = 0.007614 energy new = -4107.4121212783 Ry
> Total force = 0.007100 energy new = -4107.4121953505 Ry
> Total force = 0.006846 energy new = -4107.4122538477 Ry
> Total force = 0.006967 energy new = -4107.4123143593 Ry
> Total force = 0.007559 energy new = -4107.4123893617 Ry
> Total force = 0.007912 energy new = -4107.4124672492 Ry
> Total force = 0.007587 energy new = -4107.4125386594 Ry
> Total force = 0.007532 energy new = -4107.4126143150 Ry
> Total force = 0.008046 energy new = -4107.4126949028 Ry
> Total force = 0.008145 energy new = -4107.4127766088 Ry
> Total force = 0.008142 energy new = -4107.4128651944 Ry
> Total force = 0.009356 energy new = -4107.4129774552 Ry
> Total force = 0.011161 energy new = -4107.4131286975 Ry
> Total force = 0.012473 energy new = -4107.4133389405 Ry
> Total force = 0.013542 energy new = -4107.4136064842 Ry
> Total force = 0.014769 energy new = -4107.4138982197 Ry
> Total force = 0.015571 energy new = -4107.4142168735 Ry
> Total force = 0.015344 energy new = -4107.4145642683 Ry
> Total force = 0.015134 energy new = -4107.4149145704 Ry
> Total force = 0.016511 energy new = -4107.4152819587 Ry
> Total force = 0.016788 energy new = -4107.4156041418 Ry
>
>
> &control
> calculation = 'relax',
> prefix='epoxy1',
> restart_mode='from_scratch'
> pseudo_dir = '/public/home/duan1/GuiWei/pseudo/',
> outdir='/public/home/duan1/GuiWei/tempdir/'
> tstress = .true.
> tprnfor = .true.
> etot_conv_thr=1.0D-4
> forc_conv_thr=1.0D-3
> /
> &system
> ibrav= 0,
> nat=125,
> ntyp=3,
> nspin = 2
> starting_magnetization(1) =0.4
> occupations='smearing',
> smearing='mp',
> degauss=0.02,
> ecutwfc =37.0
> ecutrho =300.0
> vdw_corr='DFT-D'
> london_s6 = 0.75
> /
> &electrons
> conv_thr = 1.0d-8
> mixing_beta = 0.2
> mixing_mode = 'local-TF'
> mixing_ndim=16
> electron_maxstep=200
> /
> &IONS
> ion_dynamics='bfgs'
> /
> CELL_PARAMETERS angstrom
> 19.68000000000000 0.000000000000011 0.000000000000000
> 0.000000000000000 8.521689973238880 0.000000000000000
> 0.000000000000000 0.000000000000000 25.00000000000000
> ATOMIC_SPECIES
> Fe 55.847 Fe.pbe-nd-rrkjus.UPF
> C 12.0107 C.pbe-rrkjus.UPF
> O 16.00 O.pbe-rrkjus.UPF
> ATOMIC_POSITIONS crystal
> ......
> K_POINTS automatic
> 2 2 1 0 0 0
>
>
>
>
>
> Wei gui
> School of Mechanical Engineering，Chongqing University, China
>
>
> _______________________________________________
> users mailing list
> users at lists.quantum-espresso.org
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--
Federico IORI
Computational material scientist
Paris-Saclay Research Center
1 chemin de la Porte des Loges
<https://www.google.com/maps/place/Air+Liquide/@48.8297381,2.2016685,11.75z/data=!4m5!3m4!1s0x47e67e61a4fbbdc7:0xca3bea9e80059880!8m2!3d48.7630415!4d2.1333045>
Les Loges en Josas – 78354 Jouy en Josas cedex
Mail: federico.iori at airliquide.com
Phone: +33 7 621 605 15
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