Hello Gui,
Another reason your calculation take very long is your low *mixing_beta*
(ELECTRONS).
Is it really necessary? The smaller, the more robust, but the slower you
get to the electronic ground state.
Also, your *conv_thr* (ELECTRONS) is quite high, it might lead to a lot
of noise for the BFGS algorithm.
It's worth checking whether your forces have converged at that value,
and if not, make it tighter. Here in the lab we typically use 1e-11*nat.
It might make the overall time-to-solution for the ionic ground state
faster, and your result will be much more accurate.
Hope it was helpful,
Leonid
On 09/29/2018 05:43 AM, Gui Wei wrote:
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
2-9768.09035
3-9768.21939
4-9768.29336
5-9768.3223
6-9768.34762
7-9768.35676
8-9768.36679
9-9768.37243
10-9768.37741
11-9768.38306
12-9768.38827
13-9768.39248
14-9768.39624
15-9768.39967
16-9768.40172
17-9768.40319
18-9768.40448
19-9768.40551
20-9768.40628
21-9768.40679
22-9768.4071
23-9768.40735
24-9768.40762
25-9768.40786
26-9768.4081
27-9768.40837
28-9768.40865
29-9768.409
30-9768.40946
31-9768.40995
32-9768.41052
33-9768.41119
34-9768.41209
35-9768.41307
36-9768.41367
37-9768.4144
38-9768.41472
39-9768.41506
40-9768.41546
41-9768.41586
42-9768.41613
43-9768.41647
44-9768.41681
45-9768.41705
46-9768.41728
47-9768.41754
48-9768.41781
thanks
Gui Wei
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