[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
>
>
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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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