Dear AllI'm doning NEB for dissociation reaction of SO2 to SO +O. But it is not
converging for more than a week, and the path length is increasing. Please tell
me what is wrong in my input file:
below is the input & output files:
Input file:
BEGINBEGIN_PATH_INPUT&PATH restart_mode = 'restart' string_method =
'neb', nstep_path = 800, ds = 1.D0, opt_scheme
= "broyden", num_of_images = 7, CI_scheme = 'no-CI', path_thr
= 0.05D0,
/END_PATH_INPUTBEGIN_ENGINE_INPUT&CONTROL calculation = "relax" prefix =
'SO2_neb' outdir = './outdir' pseudo_dir = '/home/yQE-test/pseudo/'
restart_mode = 'from_scratch' forc_conv_thr = 1.0e-03 etot_conv_thr = 1e-04
nstep = 200 !tefield = .TRUE !dipfield = .TRUE/
&SYSTEM ibrav = 0 ecutrho = 270 ecutwfc
= 45 nat = 111 ntyp = 4
occupations='smearing',smearing='gaussian',degauss=0.005 vdw_corr = 'DFT-D2'
!edir = 3 , emaxpos = 0.6808, eopreg = 0.08 , eamp = 0.001, nspin = 2
starting_magnetization(1)= 0.01 /&ELECTRONS conv_thr = 1e-06
electron_maxstep = 200 mixing_mode ='local-TF' mixing_beta = 0.3
/
&IONS/
K_POINTS {automatic}3 3 1 0 0 1
ATOMIC_SPECIESNi 58.69340 Ni.pbe-n-rrkjus_psl.0.1.UPFP 30.97376
P.pbe-n-rrkjus_psl.1.0.0.UPFS 32.065 S.pbe-n-rrkjus_psl.1.0.0.UPFO
15.9999 O.pbe-n-rrkjus_psl.1.0.0.UPF CELL_PARAMETERS {angstrom}
11.765383541833 0.0000000000 0.0000000000
-5.88269177091652 10.1891210324947 0.0000000000 0.0000000000
0.0000000000
30.9938690567585BEGIN_POSITIONSFIRST_IMAGEATOMIC_POSITIONS (angstrom)S
-1.181561037 6.155418563 12.124345096O -1.100425541 4.672437254
11.356300976O 0.190308001 6.839217965 11.448732238Ni
-2.738525121 4.763450297 0.239145520Ni 3.139579474 1.358483744
0.232252034Ni 3.135766403 8.150575392 0.235327906Ni -4.673593720
8.104467836 1.780118367....
output file:
Program NEB v.6.4.1 starts on 16Oct2020 at 11:35:32
This program is part of the open-source Quantum ESPRESSO suite for
quantum simulation of materials; please cite "P. Giannozzi et al., J.
Phys.:Condens. Matter 21 395502 (2009); "P. Giannozzi et al., J.
Phys.:Condens. Matter 29 465901 (2017); URL
http://www.quantum-espresso.org", in publications or presentations arising
from this work. More details at http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 80 processors
MPI processes distributed on 5 nodes R & G space division:
proc/nbgrp/npool/nimage = 80
parsing_file_name: input.in Reading input from pw_1.in Message
from routine read_upf::
initial path length = 11.3145 bohr initial inter-image
distance = 1.8857 bohr string_method = neb
restart_mode = from_scratch opt_scheme
= broyden num_of_images = 7 nstep_path
= 800 CI_scheme = no-CI
first_last_opt = F use_freezing = F
ds = 1.0000 a.u. k_max
= 0.1000 a.u. k_min = 0.1000 a.u.
suggested k_max = 0.6169 a.u. suggested k_min
= 0.6169 a.u. path_thr = 0.0500 eV / A
------------------------------ iteration 1 ------------------------------
tcpu = 6.2 self-consistency for image 1 tcpu = 3675.5
self-consistency for image 2 tcpu = 7662.5 self-consistency for
image 3 tcpu = 11422.7 self-consistency for image 4 tcpu =
15346.3 self-consistency for image 5 tcpu = 19108.7
self-consistency for image 6 tcpu = 22571.1 self-consistency for
image 7
activation energy (->) = 70.216194 eV activation energy (<-) =
71.022062 eV
image energy (eV) error (eV/A) frozen
1 -92476.9473351 0.023792 T 2
-92468.8536637 23.505267 F 3 -92442.9691259
150.213122 F 4 -92406.7311409 330.353055
F 5 -92431.0052901 207.333777 F
6 -92469.0661237 51.663167 F 7
-92477.7532028 0.024858 T
path length = 11.314 bohr inter-image distance = 1.886 bohr
------------------------------ iteration 2 ------------------------------
tcpu = 26119.7 self-consistency for image 2 tcpu = 28731.5
self-consistency for image 3 tcpu = 31027.4 self-consistency for
image 4 tcpu = 34094.2 self-consistency for image 5 tcpu =
36988.0 self-consistency for image 6
activation energy (->) = 22.531451 eV activation energy (<-) =
23.337319 eV
image energy (eV) error (eV/A) frozen
1 -92476.9473351 0.023792 T 2
-92469.5101428 22.300995 F 3 -92454.4158842
70.627594 F 4 -92461.1206812 34.307062
F 5 -92464.4669859 46.783708 F
6 -92471.4896125 37.765708 F 7
-92477.7532028 0.024858 T
path length = 11.384 bohr inter-image distance = 1.897 bohr
------------------------------ iteration 3 ------------------------------
tcpu = 39172.0 self-consistency for image 2 tcpu = 41888.0
self-consistency for image 3 tcpu = 44777.8 self-consistency for
image 4 tcpu = 47642.0 self-consistency for image 5 tcpu =
50615.2 self-consistency for image 6
activation energy (->) = 13.435341 eV activation energy (<-) =
14.241209 eV
image energy (eV) error (eV/A) frozen
1 -92476.9473351 0.023792 T 2
-92471.6434742 16.119604 F 3 -92463.5119937
28.367753 F 4 -92468.1466546 16.740841
F 5 -92472.7705146 11.019872 F
6 -92475.3040517 10.662908 F 7
-92477.7532028 0.024858 T
path length = 11.502 bohr inter-image distance = 1.917 bohr
------------------------------ iteration 4 ------------------------------
tcpu = 53323.8 self-consistency for image 2 tcpu = 56077.9
self-consistency for image 3 tcpu = 59014.9 self-consistency for
image 4 tcpu = 61990.6 self-consistency for image 5 tcpu =
64608.8 self-consistency for image 6
activation energy (->) = 6.530687 eV activation energy (<-) =
7.336554 eV
image energy (eV) error (eV/A) frozen
1 -92476.9473351 0.023792 T 2
-92474.0378392 7.910468 F 3 -92470.4166483
13.061889 F 4 -92471.2528453 9.923078
F 5 -92474.2165523 4.209611 F
6 -92476.2787664 3.450159 F 7
-92477.7532028 0.024858 T
path length = 11.724 bohr inter-image distance = 1.954 bohr
------------------------------ iteration 5 ------------------------------
tcpu = 67273.9 self-consistency for image 2 tcpu = 70152.2
self-consistency for image 3 tcpu = 73153.1 self-consistency for
image 4 tcpu = 76203.5 self-consistency for image 5 tcpu =
78824.8 self-consistency for image 6
activation energy (->) = 3.710859 eV activation energy (<-) =
4.516727 eV
image energy (eV) error (eV/A) frozen
1 -92476.9473351 0.023792 T 2
-92475.5387437 3.615458 F 3 -92473.5622985
4.695416 F 4 -92473.2364760 5.734324
F 5 -92474.4833513 2.877608 F
6 -92476.4425910 2.876700 F 7
-92477.7532028 0.024858 T
path length = 12.038 bohr inter-image distance = 2.006 bohr
------------------------------ iteration 6 ------------------------------
tcpu = 81355.0 self-consistency for image 2 tcpu = 84402.5
self-consistency for image 3 tcpu = 87564.5 self-consistency for
image 4 tcpu = 90568.2 self-consistency for image 5 tcpu =
93110.5 self-consistency for image 6
activation energy (->) = 2.560838 eV activation energy (<-) =
3.366706 eV
image energy (eV) error (eV/A) frozen
1 -92476.9473351 0.023792 T 2
-92476.0900010 1.040106 F 3 -92474.7832671
2.988289 F 4 -92474.3864972 2.085630
F 5 -92474.8266397 1.998808 F
6 -92476.6377600 0.667994 F 7
-92477.7532028 0.024858 T
path length = 12.364 bohr inter-image distance = 2.061 bohr
------------------------------ iteration 7 ------------------------------
tcpu = 95248.7 self-consistency for image 2 tcpu = 98189.3
self-consistency for image 3 tcpu = 101337.9 self-consistency for
image 4 tcpu = 104423.7 self-consistency for image 5 tcpu =
107076.7 self-consistency for image 6
activation energy (->) = 2.125802 eV activation energy (<-) =
2.931670 eV
image energy (eV) error (eV/A) frozen
1 -92476.9473351 0.023792 T 2
-92476.0736630 1.319140 F 3 -92475.4151167
1.955048 F 4 -92474.8215329 1.921925
F 5 -92475.0627346 2.135695 F
6 -92476.7117640 0.696381 F 7
-92477.7532028 0.024858 T
path length = 12.868 bohr inter-image distance = 2.145 bohr
------------------------------ iteration 8 ------------------------------
tcpu = 108885.3 self-consistency for image 2 tcpu = 111194.4
self-consistency for image 3 tcpu = 113961.2 self-consistency for
image 4 tcpu = 116506.3 self-consistency for image 5 tcpu =
118361.2 self-consistency for image 6
activation energy (->) = 2.073805 eV activation energy (<-) =
2.879673 eV
image energy (eV) error (eV/A) frozen
1 -92476.9473351 0.023792 T 2
-92476.1622863 0.861666 F 3 -92475.4162307
2.192183 F 4 -92474.8735300 1.631538
F 5 -92475.0684015 1.824977 F
6 -92476.7113576 0.606060 F 7
-92477.7532028 0.024858 T
path length = 12.633 bohr inter-image distance = 2.105 bohr
...... reading file 'SO2_neb.path'
string_method = neb restart_mode
= restart opt_scheme = broyden num_of_images
= 7 nstep_path = 800 CI_scheme
= no-CI first_last_opt = F
use_freezing = F ds =
1.0000 a.u. k_max = 0.1000 a.u. k_min
= 0.1000 a.u. suggested k_max = 0.6169
a.u. suggested k_min = 0.6169 a.u. path_thr
= 0.0500 eV / A
------------------------------ iteration 26 ------------------------------
tcpu = 6.2 self-consistency for image 2 tcpu = 3713.3
self-consistency for image 3 tcpu = 7137.5 self-consistency for
image 4 tcpu = 10796.2 self-consistency for image 5 tcpu =
14447.3 self-consistency for image 6
activation energy (->) = 0.640765 eV activation energy (<-) =
1.446632 eV
image energy (eV) error (eV/A) frozen
1 -92476.9473351 0.023792 T 2
-92476.3065704 0.250516 F 3 -92477.0673165
0.278078 F 4 -92476.7787332 0.431860
F 5 -92476.4800774 0.453182 F
6 -92476.5576488 0.296200 F 7
-92477.7532028 0.024858 T
path length = 17.545 bohr inter-image distance = 2.924 bohr
------------------------------ iteration 27 ------------------------------
tcpu = 18237.5 self-consistency for image 2 tcpu = 20736.0
self-consistency for image 3 tcpu = 23008.1 self-consistency for
image 4 tcpu = 25721.8 self-consistency for image 5 tcpu =
28310.3 self-consistency for image 6
activation energy (->) = 0.643277 eV activation energy (<-) =
1.449145 eV
image energy (eV) error (eV/A) frozen
1 -92476.9473351 0.023792 T 2
-92476.3040583 0.235899 F 3 -92477.0080434
0.474599 F 4 -92476.8143156 0.678632
F 5 -92476.4592005 0.597470 F
6 -92476.4827638 0.224064 F 7
-92477.7532028 0.024858 T
path length = 18.367 bohr inter-image distance = 3.061 bohr
------------------------------ iteration 28 ------------------------------
tcpu = 30382.0 self-consistency for image 2 tcpu = 32498.8
self-consistency for image 3 tcpu = 34597.5 self-consistency for
image 4 tcpu = 37250.7 self-consistency for image 5 tcpu =
39649.7 self-consistency for image 6
activation energy (->) = 0.651733 eV activation energy (<-) =
1.457601 eV
image energy (eV) error (eV/A) frozen
1 -92476.9473351 0.023792 T 2
-92476.2956021 0.236096 F 3 -92476.9388664
0.680956 F 4 -92476.8025379 0.874373
F 5 -92476.3933083 0.734403 F
6 -92476.4272820 0.239132 F 7
-92477.7532028 0.024858 T
path length = 19.115 bohr inter-image distance = 3.186 bohr
------------------------------ iteration 29 ------------------------------
tcpu = 41622.7 self-consistency for image 2 tcpu = 43787.2
self-consistency for image 3 tcpu = 45892.1 self-consistency for
image 4 tcpu = 48482.6 self-consistency for image 5 tcpu =
50617.1 self-consistency for image 6
activation energy (->) = 0.661553 eV activation energy (<-) =
1.467420 eV
image energy (eV) error (eV/A) frozen
1 -92476.9473351 0.023792 T 2
-92476.2857825 0.249692 F 3 -92476.8823826
0.778237 F 4 -92476.7843580 1.002202
F 5 -92476.3323697 0.748960 F
6 -92476.3885082 0.238984 F 7
-92477.7532028 0.024858 T
path length = 19.742 bohr inter-image distance = 3.290 bohr
------------------------------ iteration 30 ------------------------------
tcpu = 52474.3 self-consistency for image 2 tcpu = 54679.9
self-consistency for image 3 tcpu = 57012.5 self-consistency for
image 4 tcpu = 59877.3 self-consistency for image 5 tcpu =
62490.2 self-consistency for image 6
activation energy (->) = 0.704760 eV activation energy (<-) =
1.510628 eV
image energy (eV) error (eV/A) frozen
1 -92476.9473351 0.023792 T 2
-92476.2668397 0.342411 F 3 -92476.7810889
0.907920 F 4 -92476.7414553 1.153276
F 5 -92476.2425749 0.898295 F
6 -92476.3370447 0.341313 F 7
-92477.7532028 0.024858 T
path length = 20.745 bohr inter-image distance = 3.457 bohr
------------------------------ iteration 31 ------------------------------
tcpu = 64431.3 self-consistency for image 2 tcpu = 66430.0
self-consistency for image 3 tcpu = 68491.4 self-consistency for
image 4 tcpu = 70987.8 self-consistency for image 5
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