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 <[email protected]> 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 > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users -- 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: [email protected] Phone: +33 7 621 605 15
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