[QE-users] Total force does not coverge

[Gui Wei]

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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