[QE-users] NEB : path length is increasing
Omer Mutasim
omermutasim at ymail.com
Tue Oct 27 15:13:44 CET 2020
Great idea. but how to fix atoms in lowermost layer(s) in phonon calculation? my supercell is large (110 atoms ) , i have fixed lowermost layers by setting " 0" ( i.e. 0 0 0) in atomic positions in scf input file ? but it i get the same DOF of 330 , (3*110) ! ,which means ALL atoms were perturbed !
i guess it i run it this way (DOF = 330) it may take weeks , using 100 cores, to converge.
On Tuesday, October 27, 2020, 06:01:35 PM GMT+4, Tamas Karpati <tkarpati at gmail.com> wrote:
Sorry for confusing.
Single q is OK, k point I don't know but probably also OK
(this one I would check; first use just Gamma here, too).
With the isolated molecule use the same cell size as with
slab and slab+mol for consistency.
Atom fixing: fix only the lowermost layer(s) far from reaction center
and keep the contributing atoms (up there) in the phonon simulation.
Do not delete the atoms (that would spoil stoichiometry).
If your slab (and slab+mol) is optimized, this should work (does for me).
Big system offers you quite a DOF. Boo. You'll have some time for a coffee.
Hope it was not a crash (in which case I've no idea).
On Tue, Oct 27, 2020 at 1:26 PM Omer Mutasim <omermutasim at ymail.com> wrote:
>
> I mean Single-q phonon calculation (q=0).
> Great, i will use a large unit cell for the isolated molecule.
> Regarding adsorbate molecule : you mentioned : " try to keep uppermost 1~2 atomic layers " , so what should i do for the remaining bottom layers , how prevent the perturbation of these bottom layers ? should i delete them totally or i have to fix them by setting " 0" ( i.e. 0 0 0) in atomic positions ? i tried the latter , but it i get degrees of freedom of 330 ! , which means they were perturbed also !
>
> thanks a lot for suggesting these softwares, i will download it.
>
> On Tuesday, October 27, 2020, 02:38:16 PM GMT+4, Tamas Karpati <tkarpati at gmail.com> wrote:
>
>
> Omer,
> Congrats!
> What do you mean by Gamma point vibs. (k points or q points)?
> For a single molecule (no slab at all) and large-enough cell i think
> both are OK.
> For rxn-on-slab I would calibrate but guess it's a good approximation.
>
> Again, fixing the surf. atoms kills chemistry off... try to keep
> uppermost 1~2 atomic layers in
> (and it's not only precision, it may also affect the qualitative
> description of the process).
>
> Did you try to use TAMkin, ASE? I guess you may find them useful to
> derive rate consts.
> (Little Python-ing will be necessary, though.)
> HTH,
> t
>
> On Tue, Oct 27, 2020 at 9:13 AM Omer Mutasim <omermutasim at ymail.com> wrote:
> >
> > NEB is fine now.
> > I see in your previous message you mentioned phonon calculation to check if the transition state is true (imaginary mode) .
> > I need to calculate the the virbrational frequencies of adsorbate molecule , in order to estimate the partition function (for entropy ,reaction rate constants). so my question goes like:
> > can i use phonon calculation at Gamma point only to get the normal modes of vibrations of molecule ?
> >
> > i have a large supercell (108 atoms) , can i fix the surface atoms to get the vibrations for the molecule only ?
> > does fixing the surface atoms will not affect the precision of molecule's vibrations ?
> >
> > If you i shouldn't fix the surface atoms, How to distinguish between the vibrational frequencies of adsorbate molecule and crystal ?
> > Thanks in advance
> >
> >
> > On Monday, October 26, 2020, 10:09:25 PM GMT+4, Tamas Karpati <tkarpati at gmail.com> wrote:
> >
> >
> > Dear Omer,
> >
> > You have shown a figure of a MEP. Most probably image 4 is either R (reactant)
> > or P (product). In one case im2=R, im3=TS, im4=P (and im6 is the diffused P),
> > the other possibility is that im2=diffused R and im4=R then im6=P (im5=TS).
> > Try to judge which is which, then use R and P to start a NEB similarly to
> > your very first input that you have shared (running without a CI).
> >
> > As for your second question, summation of barriers is not very theoretical.
> > The "bottleneck" in a multistep reaction is related the highest barrier.
> > If you are able to derive an Arrhenius-like (or better) rate constant (k)
> > for each step, then -for consecutive reactions- your effective k = k1*k2*...
> > Derive the effective barrier if you like :)
> >
> > HTH,
> > t
> >
> > On Mon, Oct 26, 2020 at 5:28 PM Omer Mutasim <omermutasim at ymail.com> wrote:
> > >
> > >
> > > you saved my life, thanks a bunch Dr. Tamas
> > >
> > > I'm only interested in dissociation reaction (SO2 to SO & O) , so i should only consider image 1 & 2 only, based on AXSF file , for running NEB , right ?
> > > what are these two steps you have seen ?
> > >
> > > i'm doing micro-kinetic modeling for reaction mechanism, so in this case , should i consider the summation of " dissociation barrier " & "diffusion barrier for dissociated SO & O to most stable sites " as the activation barrier for the elementary reaction step SO2 = SO + O ? or i should only consider the dissociation barrier ?
> > >
> > > Regarding AXSF, it is automatically generated by Quantum Espresso v. 6.4
> > >
> > >
> > >
> > >
> > >
> > >
> > >
> > > On Monday, October 26, 2020, 07:56:50 PM GMT+4, Tamas Karpati <tkarpati at gmail.com> wrote:
> > >
> > >
> > > Dear Omer,
> > >
> > > 1, SO (being "locally" linear) is not really rotating (just nomenclature)
> > > and such movements are unimportant in this case, I think
> > > 2, as for the NEB: as I said, choose the beginning and end images
> > > of what you consider eg. step 1 and run a NEB like before,
> > > except for replacing your original 2 structures by the new duett.
> > > 2b, do the same for the other elementary step to zoom-in MEP for the
> > > dissociation barrier (I think I saw two steps in your MEP).
> > >
> > > Attaching the AXSF file was useful, thanks!
> > >
> > > Please let me ask a stupid question: how do you create such a useful
> > > AXSF file from the NEB job's results? (Sorry for such a trivial one!!)
> > >
> > > Regards,
> > > t
> > >
> > >
> > > On Mon, Oct 26, 2020 at 4:20 PM Omer Mutasim <omermutasim at ymail.com> wrote:
> > > >
> > > >
> > > > Dear Dr. Tamas
> > > > your ideas are very helpful. Your are right.
> > > > i have just noticed that it is a surface reaction + diffusion of dissociated products (SO & O) to most stable sites ( one reaction + 2 diffusion step). Dissociation occurs in image 2 immediately , image 3,4,5 shows diffusion of SO to most stable site (a bit far site , 3 Angstrom), (image 5 is rotation of SO), image 5 shows diffusion of "O" and again rotation of "SO" .
> > > > So how to break down this steps into simpler steps than can be easily handle by NEB ?
> > > > how to deal many rotations of "SO" molecule as it takes most of the images ?
> > > >
> > > > attached is axsf output file for the neb, please view it with xcrysden
> > > > On Monday, October 26, 2020, 06:31:22 PM GMT+4, Tamas Karpati <tkarpati at gmail.com> wrote:
> > > >
> > > >
> > > > please note that in case your preoptimized first and/or last structures
> > > > are not the direct reactant and product structures but a R+diffusion
> > > > or P+diffusion step results, your MEP would (and it does) look
> > > > as if you have modelled a two (or even more) steps "reaction" even if
> > > > just one of them is actually "chemistry".
> > > >
> > > > On Mon, Oct 26, 2020 at 3:11 PM Omer Mutasim <omermutasim at ymail.com> wrote:
> > > > >
> > > > > yes, there is a barrier for the reverse reaction.
> > > > > i have check the initial & final structure again , it was relaxed until force is less than 0.003.
> > > > > I do also agree with you that i should use 1 neb with barrier, and this is what i'm doing exactly.
> > > > > but for this dissociation reaction step (SO2 = SO + O), i think this is the simplest elementary step i can get form SO2 molecule , it can't be broken down into a simpler elementary reaction steps.
> > > > >
> > > > > One this i should mention is that : for the initial structure (SO2*) , I didn't consider the most stable adsorption site for SO2* (E_ads=-0.3 eV), there is neighboring site that is a bit less stable (E_ads = -0.2 eV) which i've used for NEB. I didn't consider the former (most stable site) because the distance between molecule and surface is 3.5 A , , however for the less stable site , the distance is 1.5 A, so i thought it is not proper to consider this physisorbed state in NEB, Please correct me if i'm wrong.
> > > > > thanks a lot for your help.
> > > > >
> > > > > Regards
> > > > >
> > > > > On Monday, October 26, 2020, 05:00:26 PM GMT+4, Tamas Karpati <tkarpati at gmail.com> wrote:
> > > > >
> > > > >
> > > > > Dear Omer,
> > > > >
> > > > > I'd like to underline what Antoine has said and suggest that
> > > > > both your first and last structures are saddle points (of order K and L,
> > > > > respectively), rather than minima. Also I agree that your reaction
> > > > > is not barrierless -in accordance with chemical intuition.
> > > > >
> > > > > To make it simple, I recommend
> > > > > - make your 2nd image the first,
> > > > > - make your 6th image the last,
> > > > > - do use more images (even for a single step reaction,
> > > > > but your MEP indicates two TS-es meaning a 2 step reaction
> > > > > which -on more elaboration- may turn out to be an N step one;
> > > > > only you need more points to see its real E-profile).
> > > > > - rerun your NEB job.
> > > > >
> > > > > In fact you should check for imaginary second derivatives by the Phonon code
> > > > > to ensure about each minima/maxima/TS being what they look in such a MEP.
> > > > > Of course, it is painfully slow and many just skip this step.
> > > > >
> > > > > Other ideas:
> > > > > - check the geometry of your 3 local minima and 2 TS-es
> > > > > to see if they correspond to chemically rational structures.
> > > > > - if they look so, decide whether the second minimum is really
> > > > > your product, and if it is so then this should be your last image
> > > > > (and not the 6th as I said above) for rerunning your NEB.
> > > > > - of course, you can model a multistep reaction by a single NEB job,
> > > > > choose the approach that best serves your postprocessing task.
> > > > >
> > > > > Hope this helps,
> > > > > t
> > > > >
> > > > > On Mon, Oct 26, 2020 at 1:40 PM Antoine Jay <ajay at laas.fr> wrote:
> > > > > >
> > > > > > There is an energy barrier:
> > > > > > the one between your intermediate minima and your final state.
> > > > > > There is no barrier between initial and intermediate minima.
> > > > > > You should wonder why you have an intermediate minima that is lower in energy (<0.4eV) than the final inserted molecule, this is why I was asking if it was enough relaxed.
> > > > > > Maybe the first exothermic reaction gives enough energy for the second...
> > > > > > But for sure, when you have such a multi-barriers reaction, a 7 images neb is not enough.
> > > > > > If you need accurate results, it is better to have 1 neb per barrier, as you have 1 CI per path.
> > > > > >
> > > > > > Regards,
> > > > > >
> > > > > > Antoine Jay
> > > > > > LAAS-CNRS
> > > > > > Toulouse, France
> > > > > >
> > > > > > Le Lundi, Octobre 26, 2020 09:10 CET, Omer Mutasim <omermutasim at ymail.com> a écrit:
> > > > > >
> > > > > >
> > > > > >
> > > > > >
> > > > > >
> > > > > > Dear Dr. Jay
> > > > > > I have relaxed the initial and final structures before neb.
> > > > > > Regarding simulation box, i'm using sqrt(3)*sqrt(3) supercell, the other five reaction steps converged well.
> > > > > > However, i have seen in the literature that similar catalyst resulted in such barrier-less dissociation.
> > > > > > So my question goes like : with this oscillated MEP , can i conclude it is barrier-less reaction ? or it is even necessary for barrier-less step to have no oscillation ?
> > > > > > does changing the adsorption site of the reactant (SO2) to less stable site might solve the issue ?
> > > > > >
> > > > > > Regards
> > > > > > On Monday, October 26, 2020, 11:25:36 AM GMT+4, Antoine Jay <ajay at laas.fr> wrote:
> > > > > >
> > > > > >
> > > > > > Dear Omer,
> > > > > > I think your initial and final minima have not been well relaxed.
> > > > > > When you fix the initial and final structures in a neb you must have relaxed them before, otherwise, you will have negative energy barriers.
> > > > > > Moreover, you may have rotation of molecules that return local minima if your simulation box is too small.
> > > > > >
> > > > > > Regards,
> > > > > >
> > > > > > Antoine Jay
> > > > > > LAAS-CNRS
> > > > > > Toulouse, France
> > > > > >
> > > > > >
> > > > > > Le Lundi, Octobre 26, 2020 06:39 CET, Omer Mutasim <omermutasim at ymail.com> a écrit:
> > > > > >
> > > > > >
> > > > > >
> > > > > >
> > > > > >
> > > > > >
> > > > > > Thanks a lot Dr. Tamas & Dr. Jay. , it is very efficient procedure, it worked for me now for all reaction steps. cheers
> > > > > >
> > > > > > However for one elementary step , particularly SO2 dissociation ( SO2 = SO+O ) i got the following activation barrier, (it hasn't finished yet, but expected to remain around these values since it doesn't change much):
> > > > > >
> > > > > > ------------------------------ iteration 297 ------------------------------
> > > > > >
> > > > > > activation energy (->) = 0.000000 eV
> > > > > > activation energy (<-) = 0.308512 eV
> > > > > >
> > > > > > image energy (eV) error (eV/A) frozen
> > > > > >
> > > > > > 1 -92402.4972907 0.036606 T
> > > > > > 2 -92402.8008646 0.020347 F
> > > > > > 3 -92402.6789202 0.048720 F
> > > > > > 4 -92403.2726990 0.102631 F
> > > > > > 5 -92403.0642888 0.050277 F
> > > > > > 6 -92403.2377599 0.067121 F
> > > > > > 7 -92402.8058032 0.029355 T
> > > > > > activation energy (->) = 0.000000 eV
> > > > > > activation energy (<-) = 0.308512 eV
> > > > > >
> > > > > >
> > > > > > Attached is the MEP curve. As you see in MEP graph , there is oscillation in energies.
> > > > > > is it normal to get this oscillated MEP curve for such barrier-less reaction step ? if not, how to get rid of this oscillations ?
> > > > > > does using "CI" can increase this barrier a bit ?
> > > > > >
> > > > > > Thanks in advance
> > > > > >
> > > > > > Regards
> > > > > > On Wednesday, October 21, 2020, 11:04:14 PM GMT+4, Omer Mutasim <omermutasim at ymail.com> wrote:
> > > > > >
> > > > > >
> > > > > > Very helpful ideas.
> > > > > > But after pre-converging with inexpensive parameters, i will get first & last image that are different than my actual images with higher parameters ( k-pointss, cutoff,..)
> > > > > > So then how i can use this pre-converged path for my actual settings?
> > > > > >
> > > > > > Sent from Yahoo Mail for iPhone
> > > > > >
> > > > > >
> > > > > > On Wednesday, October 21, 2020, 3:06 PM, Tamas Karpati <tkarpati at gmail.com> wrote:
> > > > > >
> > > > > > 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
> > > > > > >
> > > > > > >
> > > > > > >
> > > > > > >
> > > > > > > _______________________________________________
> > > > > > > Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> > > > > > > users mailing list users at lists.quantum-espresso.org
> > > > > > > https://lists.quantum-espresso.org/mailman/listinfo/users
> > > > > > _______________________________________________
> > > > > > Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> > > > > > users mailing list users at lists.quantum-espresso.org
> > > > > > https://lists.quantum-espresso.org/mailman/listinfo/users
> > > > > >
> > > > > >
> > > > > >
> > > > > >
> > > > > >
> > > > > >
> > > > > >
> > > > > > _______________________________________________
> > > > > > Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> > > > > > users mailing list users at lists.quantum-espresso.org
> > > > > > https://lists.quantum-espresso.org/mailman/listinfo/users
> > > > > >
> > > > > >
> > > > > >
> > > > > > _______________________________________________
> > > > > > Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> > > > > > users mailing list users at lists.quantum-espresso.org
> > > > > > https://lists.quantum-espresso.org/mailman/listinfo/users
> > > > > _______________________________________________
> > > > > Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> > > > > users mailing list users at lists.quantum-espresso.org
> > > > > https://lists.quantum-espresso.org/mailman/listinfo/users
> > > > > _______________________________________________
> > > > > Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> > > > > users mailing list users at lists.quantum-espresso.org
> > > > > https://lists.quantum-espresso.org/mailman/listinfo/users
> > > > _______________________________________________
> > > > Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> > > > users mailing list users at lists.quantum-espresso.org
> > > > https://lists.quantum-espresso.org/mailman/listinfo/users
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