[QE-users] Relax caculation not completed

[Gui Wei]

Hi,
When I relax Fe(110)@Graphene system ( 2 iron layers, the bottom layer is fixed and 1 graphene layer), It took about 3 days on 12 processors.And then I add a hydroxyl group and an epoxy group to the graphene (GO),when I try to relax Fe(110)@GO system ,10 days have passed,but the calculation has not completed.Is it a normal phenomenon? Can I speed up the calculation by adjusting the parameters?I put the latest structure in the attachment.


&input
&control
    calculation  = 'relax',
    prefix='relax919',
    pseudo_dir = '/public/home/duan1/guiwei/QE/q-e-qe-6.3/pseudo/',
    outdir='/public/home/duan1/guiwei/QE/q-e-qe-6.3/tempdir/'
    tstress = .true.
    tprnfor = .true.
    etot_conv_thr=1.0D-4
    forc_conv_thr=1.0D-3   
/
 &system    
    ibrav= 0, 
    nat=127, 
    ntyp=4,
    nspin = 2 
    starting_magnetization(1) =0.4
    occupations='smearing',
    smearing='mp',
    degauss=0.02,
    ecutwfc =46.0
    ecutrho =240.0
    vdw_corr='DFT-D'     
    london_s6 = 0.75
/
&electrons
    conv_thr =  1.0d-5
    mixing_beta = 0.1
    mixing_mode = 'local-TF'
    mixing_ndim=16
    electron_maxstep=200
/
&IONS
  ion_dynamics='bfgs'
/
CELL_PARAMETERS angstrom
 19.67999  0.000000  0.000000
 0.000000  8.521686  0.000000
 0.000000  0.000000  17.00000
ATOMIC_SPECIES
Fe  55.847  Fe.pbe-n-kjpaw_psl.0.2.4.UPF
C   12.0107  C.pbe-n-kjpaw_psl.0.1.UPF
H   1.00   H.pbe-kjpaw.UPF
O   16.00   O.pbe-kjpaw.UPF
ATOMIC_POSITIONS  crystal
......
K_POINTS automatic
2  2  1  0  0  0


SCF cycles-energy
1-9767.89327
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thanks


Gui Wei

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