[QE-users] NEB : path length is increasing
Tamas Karpati
tkarpati at gmail.com
Wed Oct 21 13:08:02 CEST 2020
Dear Omar,
Hope it helps, just some ideas:
- I could tell more if you would attach the whole input file (ie. the
structures).
- Without knowing the structures only I can give some hints:
-- Try using smaller PW basis and lower ecutwfc, ecutrho to speed up
your simulation.
-- When you obtain something more reliable result, you can change
back to the higher basis.
-- Try leaving opt_scheme at its default value.
-- For such a reaction (dissociation of such a polarized molecule) you should
expect a barrier, therefore CI_scheme should be anything except for no-CI.
-- The best is if you can specify the CI manually in the
CLIMBING_IMAGES section
(choose the CI_scheme accordingly).
Bests,
t
On Tue, Oct 20, 2020 at 6:53 PM Omer Mutasim <omermutasim at ymail.com> wrote:
>
> Dear All
> I'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:
>
> BEGIN
> BEGIN_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_INPUT
> BEGIN_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_SPECIES
> Ni 58.69340 Ni.pbe-n-rrkjus_psl.0.1.UPF
> P 30.97376 P.pbe-n-rrkjus_psl.1.0.0.UPF
> S 32.065 S.pbe-n-rrkjus_psl.1.0.0.UPF
> O 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 30.9938690567585
> BEGIN_POSITIONS
> FIRST_IMAGE
> ATOMIC_POSITIONS (angstrom)
> S -1.181561037 6.155418563 12.124345096
> O -1.100425541 4.672437254 11.356300976
> O 0.190308001 6.839217965 11.448732238
> Ni -2.738525121 4.763450297 0.239145520
> Ni 3.139579474 1.358483744 0.232252034
> Ni 3.135766403 8.150575392 0.235327906
> Ni -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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