[QE-users] [SUSPICIOUS MESSAGE] neb convergence failure?
Giuseppe Mattioli
giuseppe.mattioli at ism.cnr.it
Tue Mar 5 12:11:28 CET 2019
Dear Praesenjit
The initial path is short:
initial path length = 9.2451 bohr
initial inter-image distance = 0.4402 bohr
I simply have a 90° O-Ni-O angle in an octahedral NiO_6 motif of a Ni
oxohydroxide, and the two O atoms should form a direct O-O bond in a
single-step reaction. And after 81 neb.x steps the system is actually
close to convergence and the activation barrier is reasonably low, as
reported below. Such considerations suggest that there are problems
with the code. I'm going to try a (desperate) attempt with
opt_scheme="sd" or "quick-min"...
Thank you for your suggestion
Giuseppe
Prasenjit Ghosh <prasenjit.jnc at gmail.com> ha scritto:
> Hi Giuseppe,
>
> I have not done NEB with Environ. However, from my experience with standard
> NEB calculations, I find that it is usually more efficient to break a long
> path into shorter ones. To achieve so one needs to scan the potential
> energy surface very well and identify several metastable states.
>
> With regards,
> Prasenjit
>
>
> On Mon, 4 Mar 2019 at 18:08, Giuseppe Mattioli <giuseppe.mattioli at ism.cnr.it>
> wrote:
>
>>
>> Dear Users and Developers
>> I'm fighting a battle with QE 6.3+Environ-1.0 neb.x (I'm admittedly
>> stubborn...). As you can see at the end of the message, It seems that
>> after not so many steps I can win the battle. During the second run
>> the activation energy is low (almost where I expect to find it) and
>> the forces are not so terribly far from convergence.
>>
>> ------------------------------ iteration 81
>> ------------------------------
>>
>> cpu = 0 tcpu = 7352.5 self-consistency for image 2
>> cpu = 0 tcpu = 7475.1 self-consistency for image 6
>> cpu = 0 tcpu = 7627.9 self-consistency for image 10
>> cpu = 0 tcpu = 7921.5 self-consistency for image 14
>> cpu = 0 tcpu = 8066.5 self-consistency for image 18
>>
>> activation energy (->) = 0.385311 eV
>> activation energy (<-) = 1.308321 eV
>>
>> image energy (eV) error (eV/A) frozen
>>
>> 1 -40105.1069518 0.022558 T
>> 2 -40105.1393555 0.071220 F
>> 3 -40105.1174719 0.061496 F
>> 4 -40105.2347356 0.030832 F
>> 5 -40105.2501597 0.035650 F
>> 6 -40105.1185827 0.083394 F
>> 7 -40104.8079756 0.107725 F
>> 8 -40104.8385489 0.064389 F
>> 9 -40104.8220418 0.541726 F
>> 10 -40104.7216406 1.089561 F
>> 11 -40104.7380662 0.989167 F
>> 12 -40105.6486281 1.478675 F
>> 13 -40105.7527865 0.415728 F
>> 14 -40105.7988877 0.071815 F
>> 15 -40105.8371319 0.152758 F
>> 16 -40105.8638567 0.108146 F
>> 17 -40105.8950026 0.090614 F
>> 18 -40105.9412154 0.091042 F
>> 19 -40105.9797797 0.061362 F
>> 20 -40106.0079414 0.035141 F
>> 21 -40106.0245899 0.033118 F
>> 22 -40106.0299621 0.029031 T
>>
>> path length = 14.415 bohr
>> inter-image distance = 0.686 bohr
>>
>> Unfortunately, if you look below at all the steps, the activation
>> energy raises again and again, together with the length of the
>> reaction path that after 532 iterations (:-o) has become absurdly long
>>
>> ------------------------------ iteration 532
>> ------------------------------
>>
>> cpu = 0 tcpu = 74914.9 self-consistency for image 2
>> cpu = 0 tcpu = 74974.3 self-consistency for image 6
>> cpu = 0 tcpu = 75063.1 self-consistency for image 10
>> cpu = 0 tcpu = 75582.5 self-consistency for image 14
>> cpu = 0 tcpu = 75810.3 self-consistency for image 18
>>
>> activation energy (->) = 4.889109 eV
>> activation energy (<-) = 5.812119 eV
>>
>> image energy (eV) error (eV/A) frozen
>>
>> 1 -40105.1069518 0.022558 T
>> 2 -40105.2913231 0.483106 F
>> 3 -40105.1634678 0.077093 F
>> 4 -40105.4299452 0.065451 F
>> 5 -40105.4597523 0.029478 F
>> 6 -40105.4435480 0.085083 F
>> 7 -40104.9588433 1.163405 F
>> 8 -40104.7727669 1.522300 F
>> 9 -40104.2983796 1.934935 F
>> 10 -40103.4974971 2.450039 F
>> 11 -40103.7890732 3.744275 F
>> 12 -40103.4011853 2.472136 F
>> 13 -40100.2178427 5.253376 F
>> 14 -40104.9536564 5.326165 F
>> 15 -40109.9503011 2.542017 F
>> 16 -40102.8006510 1.201163 F
>> 17 -40103.7722039 2.362953 F
>> 18 -40105.1965642 1.479350 F
>> 19 -40104.9573599 1.042157 F
>> 20 -40105.7310938 0.692656 F
>> 21 -40105.9260927 0.190670 F
>> 22 -40106.0299621 0.029031 T
>>
>> path length = 71.964 bohr
>> inter-image distance = 3.427 bohr
>>
>> I've tried both CI_scheme="auto" and "no-CI", with similar results.
>> However, a different path calculated for the same system has been able
>> to reach convergence. This is my neb.x part of the input (and I can
>> provide the pw.x part, if necesary), does anybody know what can I do
>> to overcome such a painful situation?
>> Thank you in advance
>> Giuseppe
>>
>> BEGIN
>> BEGIN_PATH_INPUT
>> &PATH
>> restart_mode = 'restart'
>> string_method = 'neb',
>> nstep_path = 9999,
>> ds = 2.D0,
>> opt_scheme = "broyden",
>> num_of_images = 22,
>> k_max = 0.3D0,
>> k_min = 0.2D0,
>> CI_scheme = "no-CI",
>> path_thr = 0.1D0,
>> /
>> END_PATH_INPUT
>>
>>
>> c7-s3a-s3b3a_4-1.out: activation energy (->) = 6.243146 eV
>> c7-s3a-s3b3a_4-1.out: activation energy (->) = 2.308322 eV
>> c7-s3a-s3b3a_4-1.out: activation energy (->) = 1.411357 eV
>> c7-s3a-s3b3a_4-1.out: activation energy (->) = 1.243874 eV
>> c7-s3a-s3b3a_4-1.out: activation energy (->) = 1.312933 eV
>> c7-s3a-s3b3a_4-1.out: activation energy (->) = 1.235017 eV
>> c7-s3a-s3b3a_4-1.out: activation energy (->) = 1.162450 eV
>> c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.907163 eV
>> c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.957611 eV
>> c7-s3a-s3b3a_4-1.out: activation energy (->) = 1.027063 eV
>> c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.865477 eV
>> c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.792984 eV
>> c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.811633 eV
>> c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.709136 eV
>> c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.714956 eV
>> c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.681033 eV
>> c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.757869 eV
>> c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.698307 eV
>> c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.656002 eV
>> c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.635690 eV
>> c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.583011 eV
>> c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.827875 eV
>> c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.687815 eV
>> c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.602899 eV
>> c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.578029 eV
>> c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.577192 eV
>> c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.563833 eV
>> c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.590683 eV
>> c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.734264 eV
>> c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.619967 eV
>> c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.524305 eV
>> c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.502170 eV
>> c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.507964 eV
>> c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.488213 eV
>> c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.588537 eV
>> c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.595680 eV
>> c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.594931 eV
>> c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.709977 eV
>> c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.746862 eV
>> c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.835187 eV
>> c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.822931 eV
>> c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.932908 eV
>> c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.982574 eV
>> c7-s3a-s3b3a_4-1.out: activation energy (->) = 1.031207 eV
>> c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.993554 eV
>> c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.989435 eV
>> c7-s3a-s3b3a_4-1.out: activation energy (->) = 1.048343 eV
>> c7-s3a-s3b3a_4-1.out: activation energy (->) = 1.238776 eV
>> c7-s3a-s3b3a_4-1.out: activation energy (->) = 1.322692 eV
>> c7-s3a-s3b3a_4-1.out: activation energy (->) = 1.152034 eV
>> c7-s3a-s3b3a_4-1.out: activation energy (->) = 1.108838 eV
>> c7-s3a-s3b3a_4-1.out: activation energy (->) = 1.124475 eV
>> c7-s3a-s3b3a_4-1.out: activation energy (->) = 1.216655 eV
>> c7-s3a-s3b3a_4-1.out: activation energy (->) = 1.415741 eV
>> c7-s3a-s3b3a_4-1.out: activation energy (->) = 1.556275 eV
>> c7-s3a-s3b3a_4-1.out: activation energy (->) = 1.257355 eV
>> c7-s3a-s3b3a_4-1.out: activation energy (->) = 1.265123 eV
>> c7-s3a-s3b3a_4-1.out: activation energy (->) = 1.248133 eV
>> c7-s3a-s3b3a_4-1.out: activation energy (->) = 1.287123 eV
>> c7-s3a-s3b3a_4-1.out: activation energy (->) = 1.279523 eV
>> c7-s3a-s3b3a_4-1.out: activation energy (->) = 1.389813 eV
>> c7-s3a-s3b3a_4-1.out: activation energy (->) = 2.171716 eV
>> c7-s3a-s3b3a_4-1.out: activation energy (->) = 1.391934 eV
>> c7-s3a-s3b3a_4-1.out: activation energy (->) = 1.429384 eV
>> c7-s3a-s3b3a_4-1.out: activation energy (->) = 1.320624 eV
>> c7-s3a-s3b3a_4-1.out: activation energy (->) = 1.422724 eV
>> c7-s3a-s3b3a_4-1.out: activation energy (->) = 1.352493 eV
>> c7-s3a-s3b3a_4-1.out: activation energy (->) = 1.359185 eV
>> c7-s3a-s3b3a_4-1.out: activation energy (->) = 1.347182 eV
>> c7-s3a-s3b3a_4-1.out: activation energy (->) = 1.425239 eV
>> c7-s3a-s3b3a_4-1.out: activation energy (->) = 1.361756 eV
>> c7-s3a-s3b3a_4-1.out: activation energy (->) = 1.472320 eV
>> c7-s3a-s3b3a_4-1.out: activation energy (->) = 2.237139 eV
>> c7-s3a-s3b3a_4-1.out: activation energy (->) = 1.475750 eV
>> c7-s3a-s3b3a_4-2.out: activation energy (->) = 0.962813 eV
>> c7-s3a-s3b3a_4-2.out: activation energy (->) = 0.499233 eV
>> c7-s3a-s3b3a_4-2.out: activation energy (->) = 0.579972 eV
>> c7-s3a-s3b3a_4-2.out: activation energy (->) = 0.421552 eV
>> c7-s3a-s3b3a_4-2.out: activation energy (->) = 0.439119 eV
>> c7-s3a-s3b3a_4-2.out: activation energy (->) = 0.438992 eV
>> c7-s3a-s3b3a_4-2.out: activation energy (->) = 0.385311 eV
>> c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.213227 eV
>> c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.466019 eV
>> c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.154895 eV
>> c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.052395 eV
>> c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.255891 eV
>> c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.117534 eV
>> c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.105215 eV
>> c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.114890 eV
>> c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.247163 eV
>> c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.222955 eV
>> c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.233790 eV
>> c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.270182 eV
>> c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.240453 eV
>> c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.222223 eV
>> c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.238558 eV
>> c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.265095 eV
>> c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.326889 eV
>> c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.498173 eV
>> c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.336733 eV
>> c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.308155 eV
>> c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.288752 eV
>> c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.311815 eV
>> c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.294149 eV
>> c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.353311 eV
>> c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.367892 eV
>> c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.552177 eV
>> c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.430792 eV
>> c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.540224 eV
>> c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.371620 eV
>> c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.390572 eV
>> c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.342213 eV
>> c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.356369 eV
>> c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.347947 eV
>> c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.339395 eV
>> c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.340735 eV
>> c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.367555 eV
>> c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.393454 eV
>> c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.383952 eV
>> c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.380680 eV
>> c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.367086 eV
>> c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.373384 eV
>> c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.382903 eV
>> c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.390957 eV
>> c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.400768 eV
>> c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.399496 eV
>> c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.397497 eV
>> c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.398988 eV
>> c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.404531 eV
>> c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.414610 eV
>> c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.425217 eV
>> c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.420821 eV
>> c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.417414 eV
>> c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.418048 eV
>> c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.429370 eV
>> c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.436305 eV
>> c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.424136 eV
>> c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.423813 eV
>> c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.422552 eV
>> c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.426906 eV
>> c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.429325 eV
>> c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.443652 eV
>> c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.435407 eV
>> c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.431949 eV
>> c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.434655 eV
>> c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.439608 eV
>> c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.442462 eV
>> c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.476655 eV
>> c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.452949 eV
>> c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.453909 eV
>> c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.458946 eV
>> c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.472257 eV
>> c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.472194 eV
>> c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.484795 eV
>> c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.525322 eV
>> c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.490734 eV
>> c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.488215 eV
>> c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.491816 eV
>> c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.511329 eV
>> c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.502525 eV
>> c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.515222 eV
>> c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.540049 eV
>> c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.547959 eV
>> c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.544311 eV
>> c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.541614 eV
>> c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.543697 eV
>> c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.549881 eV
>> c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.138744 eV
>> c7-s3a-s3b3a_4-3.out: activation energy (->) = 0.984663 eV
>> c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.191168 eV
>> c7-s3a-s3b3a_4-3.out: activation energy (->) = 0.869474 eV
>> c7-s3a-s3b3a_4-3.out: activation energy (->) = 0.860028 eV
>> c7-s3a-s3b3a_4-3.out: activation energy (->) = 0.887787 eV
>> c7-s3a-s3b3a_4-3.out: activation energy (->) = 0.783826 eV
>> c7-s3a-s3b3a_4-3.out: activation energy (->) = 0.781284 eV
>> c7-s3a-s3b3a_4-3.out: activation energy (->) = 0.787247 eV
>> c7-s3a-s3b3a_4-3.out: activation energy (->) = 0.766009 eV
>> c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.076072 eV
>> c7-s3a-s3b3a_4-3.out: activation energy (->) = 0.972803 eV
>> c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.037777 eV
>> c7-s3a-s3b3a_4-3.out: activation energy (->) = 0.852773 eV
>> c7-s3a-s3b3a_4-3.out: activation energy (->) = 0.964238 eV
>> c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.032945 eV
>> c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.152726 eV
>> c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.263451 eV
>> c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.204879 eV
>> c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.241837 eV
>> c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.231129 eV
>> c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.313941 eV
>> c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.290405 eV
>> c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.354210 eV
>> c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.361418 eV
>> c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.329217 eV
>> c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.330423 eV
>> c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.335771 eV
>> c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.345238 eV
>> c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.362207 eV
>> c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.436239 eV
>> c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.486675 eV
>> c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.552803 eV
>> c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.417676 eV
>> c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.413084 eV
>> c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.400319 eV
>> c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.402307 eV
>> c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.406731 eV
>> c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.420927 eV
>> c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.492061 eV
>> c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.461644 eV
>> c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.443844 eV
>> c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.439946 eV
>> c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.451691 eV
>> c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.459650 eV
>> c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.481222 eV
>> c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.506794 eV
>> c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.488924 eV
>> c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.483020 eV
>> c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.484198 eV
>> c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.514760 eV
>> c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.534873 eV
>> c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.522696 eV
>> c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.509384 eV
>> c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.508341 eV
>> c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.510194 eV
>> c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.528682 eV
>> c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.555984 eV
>> c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.533449 eV
>> c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.528986 eV
>> c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.531089 eV
>> c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.541006 eV
>> c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.584163 eV
>> c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.566212 eV
>> c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.551574 eV
>> c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.552434 eV
>> c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.561945 eV
>> c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.607779 eV
>> c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.621910 eV
>> c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.582026 eV
>> c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.578094 eV
>> c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.578967 eV
>> c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.585424 eV
>> c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.597123 eV
>> c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.648081 eV
>> c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.620220 eV
>> c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.613007 eV
>> c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.612504 eV
>> c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.614072 eV
>> c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.613439 eV
>> c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.599012 eV
>> c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.420743 eV
>> c7-s3a-s3b3a_4-4.out: activation energy (->) = 1.213162 eV
>> c7-s3a-s3b3a_4-4.out: activation energy (->) = 1.090021 eV
>> c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.920351 eV
>> c7-s3a-s3b3a_4-4.out: activation energy (->) = 1.634577 eV
>> c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.878870 eV
>> c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.765835 eV
>> c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.750610 eV
>> c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.740451 eV
>> c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.735086 eV
>> c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.733708 eV
>> c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.873246 eV
>> c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.906157 eV
>> c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.968417 eV
>> c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.740728 eV
>> c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.785008 eV
>> c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.758282 eV
>> c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.742503 eV
>> c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.736802 eV
>> c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.729767 eV
>> c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.717788 eV
>> c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.710991 eV
>> c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.711490 eV
>> c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.742463 eV
>> c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.708011 eV
>> c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.700672 eV
>> c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.693345 eV
>> c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.692911 eV
>> c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.692036 eV
>> c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.732326 eV
>> c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.927835 eV
>> c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.733927 eV
>> c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.742582 eV
>> c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.718164 eV
>> c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.739396 eV
>> c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.743087 eV
>> c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.702702 eV
>> c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.718741 eV
>> c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.680168 eV
>> c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.681357 eV
>> c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.680519 eV
>> c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.673270 eV
>> c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.674242 eV
>> c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.679033 eV
>> c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.689572 eV
>> c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.679694 eV
>> c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.674101 eV
>> c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.665635 eV
>> c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.656309 eV
>> c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.718403 eV
>> c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.665881 eV
>> c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.636626 eV
>> c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.638155 eV
>> c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.686982 eV
>> c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.739937 eV
>> c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.809481 eV
>> c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.887869 eV
>> c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.894751 eV
>> c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.865133 eV
>> c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.859464 eV
>> c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.875875 eV
>> c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.935540 eV
>> c7-s3a-s3b3a_4-4.out: activation energy (->) = 1.000922 eV
>> c7-s3a-s3b3a_4-4.out: activation energy (->) = 1.019870 eV
>> c7-s3a-s3b3a_4-4.out: activation energy (->) = 1.031659 eV
>> c7-s3a-s3b3a_4-4.out: activation energy (->) = 1.005460 eV
>> c7-s3a-s3b3a_4-4.out: activation energy (->) = 1.019922 eV
>> c7-s3a-s3b3a_4-4.out: activation energy (->) = 1.038043 eV
>> c7-s3a-s3b3a_4-4.out: activation energy (->) = 1.071095 eV
>> c7-s3a-s3b3a_4-4.out: activation energy (->) = 1.084238 eV
>> c7-s3a-s3b3a_4-4.out: activation energy (->) = 1.106503 eV
>> c7-s3a-s3b3a_4-4.out: activation energy (->) = 1.111241 eV
>> c7-s3a-s3b3a_4-4.out: activation energy (->) = 1.107812 eV
>> c7-s3a-s3b3a_4-4.out: activation energy (->) = 1.113550 eV
>> c7-s3a-s3b3a_4-4.out: activation energy (->) = 1.128272 eV
>> c7-s3a-s3b3a_4-4.out: activation energy (->) = 1.166105 eV
>> c7-s3a-s3b3a_4-4.out: activation energy (->) = 1.189856 eV
>> c7-s3a-s3b3a_4-4.out: activation energy (->) = 1.187509 eV
>> c7-s3a-s3b3a_4-4.out: activation energy (->) = 1.199016 eV
>> c7-s3a-s3b3a_4-4.out: activation energy (->) = 1.199551 eV
>> c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.219340 eV
>> c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.227222 eV
>> c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.244554 eV
>> c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.249662 eV
>> c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.263005 eV
>> c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.265672 eV
>> c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.268651 eV
>> c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.282195 eV
>> c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.290846 eV
>> c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.305394 eV
>> c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.316683 eV
>> c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.340787 eV
>> c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.350247 eV
>> c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.340638 eV
>> c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.344009 eV
>> c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.351992 eV
>> c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.357703 eV
>> c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.361691 eV
>> c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.370100 eV
>> c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.377116 eV
>> c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.399661 eV
>> c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.399272 eV
>> c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.396162 eV
>> c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.398323 eV
>> c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.397223 eV
>> c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.403170 eV
>> c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.412582 eV
>> c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.542980 eV
>> c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.454832 eV
>> c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.490669 eV
>> c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.438145 eV
>> c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.452294 eV
>> c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.441046 eV
>> c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.446284 eV
>> c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.449949 eV
>> c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.466479 eV
>> c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.563601 eV
>> c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.507576 eV
>> c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.495620 eV
>> c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.472498 eV
>> c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.470500 eV
>> c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.476129 eV
>> c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.482293 eV
>> c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.486824 eV
>> c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.497707 eV
>> c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.515114 eV
>> c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.592827 eV
>> c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.537733 eV
>> c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.537532 eV
>> c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.527532 eV
>> c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.535168 eV
>> c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.533320 eV
>> c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.540962 eV
>> c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.556653 eV
>> c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.678130 eV
>> c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.761532 eV
>> c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.587239 eV
>> c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.642169 eV
>> c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.579651 eV
>> c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.590832 eV
>> c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.585268 eV
>> c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.591106 eV
>> c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.596655 eV
>> c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.647354 eV
>> c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.960906 eV
>> c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.678022 eV
>> c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.801868 eV
>> c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.629142 eV
>> c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.657230 eV
>> c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.629105 eV
>> c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.633319 eV
>> c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.636441 eV
>> c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.660873 eV
>> c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.807756 eV
>> c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.735485 eV
>> c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.711710 eV
>> c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.671013 eV
>> c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.667102 eV
>> c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.673171 eV
>> c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.676689 eV
>> c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.682810 eV
>> c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.705863 eV
>> c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.716011 eV
>> c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.716273 eV
>> c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.704512 eV
>> c7-s3a-s3b3a_4-6.out: activation energy (->) = 0.982004 eV
>> c7-s3a-s3b3a_4-6.out: activation energy (->) = 0.919627 eV
>> c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.032155 eV
>> c7-s3a-s3b3a_4-6.out: activation energy (->) = 0.889667 eV
>> c7-s3a-s3b3a_4-6.out: activation energy (->) = 0.850465 eV
>> c7-s3a-s3b3a_4-6.out: activation energy (->) = 0.875786 eV
>> c7-s3a-s3b3a_4-6.out: activation energy (->) = 0.855881 eV
>> c7-s3a-s3b3a_4-6.out: activation energy (->) = 0.922969 eV
>> c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.008073 eV
>> c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.209349 eV
>> c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.512970 eV
>> c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.406570 eV
>> c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.423295 eV
>> c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.503846 eV
>> c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.425073 eV
>> c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.451630 eV
>> c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.446167 eV
>> c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.466356 eV
>> c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.499009 eV
>> c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.459514 eV
>> c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.491677 eV
>> c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.464423 eV
>> c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.494385 eV
>> c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.527963 eV
>> c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.773115 eV
>> c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.633336 eV
>> c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.527207 eV
>> c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.538040 eV
>> c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.548914 eV
>> c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.562435 eV
>> c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.843521 eV
>> c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.823295 eV
>> c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.906553 eV
>> c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.823170 eV
>> c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.842380 eV
>> c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.821073 eV
>> c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.733195 eV
>> c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.763131 eV
>> c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.797246 eV
>> c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.753260 eV
>> c7-s3a-s3b3a_4-6.out: activation energy (->) = 2.022405 eV
>> c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.856759 eV
>> c7-s3a-s3b3a_4-6.out: activation energy (->) = 4.377456 eV
>> c7-s3a-s3b3a_4-6.out: activation energy (->) = 2.035543 eV
>> c7-s3a-s3b3a_4-6.out: activation energy (->) = 2.035193 eV
>> c7-s3a-s3b3a_4-6.out: activation energy (->) = 2.036451 eV
>> c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.593990 eV
>> c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.685458 eV
>> c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.740686 eV
>> c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.776677 eV
>> c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.798476 eV
>> c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.806176 eV
>> c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.914046 eV
>> c7-s3a-s3b3a_4-6.out: activation energy (->) = 2.132878 eV
>> c7-s3a-s3b3a_4-7.out: activation energy (->) = 2.382686 eV
>> c7-s3a-s3b3a_4-7.out: activation energy (->) = 2.682303 eV
>> c7-s3a-s3b3a_4-7.out: activation energy (->) = 3.614730 eV
>> c7-s3a-s3b3a_4-7.out: activation energy (->) = 3.716488 eV
>> c7-s3a-s3b3a_4-7.out: activation energy (->) = 3.523647 eV
>> c7-s3a-s3b3a_4-7.out: activation energy (->) = 3.674435 eV
>> c7-s3a-s3b3a_4-7.out: activation energy (->) = 3.847742 eV
>> c7-s3a-s3b3a_4-7.out: activation energy (->) = 3.966379 eV
>> c7-s3a-s3b3a_4-7.out: activation energy (->) = 4.025959 eV
>> c7-s3a-s3b3a_4-7.out: activation energy (->) = 4.035208 eV
>> c7-s3a-s3b3a_4-7.out: activation energy (->) = 4.005759 eV
>> c7-s3a-s3b3a_4-7.out: activation energy (->) = 3.936845 eV
>> c7-s3a-s3b3a_4-7.out: activation energy (->) = 3.832218 eV
>> c7-s3a-s3b3a_4-7.out: activation energy (->) = 3.704590 eV
>> c7-s3a-s3b3a_4-7.out: activation energy (->) = 3.569345 eV
>> c7-s3a-s3b3a_4-7.out: activation energy (->) = 3.517441 eV
>> c7-s3a-s3b3a_4-7.out: activation energy (->) = 3.640303 eV
>> c7-s3a-s3b3a_4-7.out: activation energy (->) = 3.728584 eV
>> c7-s3a-s3b3a_4-7.out: activation energy (->) = 10.002702 eV
>> c7-s3a-s3b3a_4-7.out: activation energy (->) = 3.864286 eV
>> c7-s3a-s3b3a_4-7.out: activation energy (->) = 3.912397 eV
>> c7-s3a-s3b3a_4-7.out: activation energy (->) = 3.951635 eV
>> c7-s3a-s3b3a_4-7.out: activation energy (->) = 3.986159 eV
>> c7-s3a-s3b3a_4-7.out: activation energy (->) = 4.018418 eV
>> c7-s3a-s3b3a_4-7.out: activation energy (->) = 4.048976 eV
>> c7-s3a-s3b3a_4-7.out: activation energy (->) = 4.076079 eV
>> c7-s3a-s3b3a_4-7.out: activation energy (->) = 4.102185 eV
>> c7-s3a-s3b3a_4-7.out: activation energy (->) = 4.126032 eV
>> c7-s3a-s3b3a_4-7.out: activation energy (->) = 4.149055 eV
>> c7-s3a-s3b3a_4-7.out: activation energy (->) = 4.172015 eV
>> c7-s3a-s3b3a_4-7.out: activation energy (->) = 4.193528 eV
>> c7-s3a-s3b3a_4-7.out: activation energy (->) = 4.208020 eV
>> c7-s3a-s3b3a_4-7.out: activation energy (->) = 4.218971 eV
>> c7-s3a-s3b3a_4-8.out: activation energy (->) = 2.784042 eV
>> c7-s3a-s3b3a_4-8.out: activation energy (->) = 2.820444 eV
>> c7-s3a-s3b3a_4-8.out: activation energy (->) = 2.986462 eV
>> c7-s3a-s3b3a_4-8.out: activation energy (->) = 3.179667 eV
>> c7-s3a-s3b3a_4-8.out: activation energy (->) = 3.382462 eV
>> c7-s3a-s3b3a_4-8.out: activation energy (->) = 3.577127 eV
>> c7-s3a-s3b3a_4-8.out: activation energy (->) = 3.705595 eV
>> c7-s3a-s3b3a_4-8.out: activation energy (->) = 3.821968 eV
>> c7-s3a-s3b3a_4-8.out: activation energy (->) = 3.927265 eV
>> c7-s3a-s3b3a_4-8.out: activation energy (->) = 4.065568 eV
>> c7-s3a-s3b3a_4-8.out: activation energy (->) = 4.247275 eV
>> c7-s3a-s3b3a_4-8.out: activation energy (->) = 4.441568 eV
>> c7-s3a-s3b3a_4-8.out: activation energy (->) = 4.741135 eV
>> c7-s3a-s3b3a_4-8.out: activation energy (->) = 5.004585 eV
>> c7-s3a-s3b3a_4-8.out: activation energy (->) = 5.116258 eV
>> c7-s3a-s3b3a_4-8.out: activation energy (->) = 5.167764 eV
>> c7-s3a-s3b3a_4-8.out: activation energy (->) = 5.121337 eV
>> c7-s3a-s3b3a_4-8.out: activation energy (->) = 5.464851 eV
>> c7-s3a-s3b3a_4-8.out: activation energy (->) = 5.826352 eV
>> c7-s3a-s3b3a_4-8.out: activation energy (->) = 6.182057 eV
>> c7-s3a-s3b3a_4-8.out: activation energy (->) = 6.521889 eV
>> c7-s3a-s3b3a_4-8.out: activation energy (->) = 6.835273 eV
>> c7-s3a-s3b3a_4-8.out: activation energy (->) = 7.114188 eV
>> c7-s3a-s3b3a_4-8.out: activation energy (->) = 7.339333 eV
>> c7-s3a-s3b3a_4-8.out: activation energy (->) = 7.518661 eV
>> c7-s3a-s3b3a_4-8.out: activation energy (->) = 7.223193 eV
>> c7-s3a-s3b3a_4-8.out: activation energy (->) = 4.527339 eV
>> c7-s3a-s3b3a_4-8.out: activation energy (->) = 4.916336 eV
>> c7-s3a-s3b3a_4-8.out: activation energy (->) = 5.045743 eV
>> c7-s3a-s3b3a_4-8.out: activation energy (->) = 4.964376 eV
>> c7-s3a-s3b3a_4-8.out: activation energy (->) = 4.891619 eV
>> c7-s3a-s3b3a_4-8.out: activation energy (->) = 4.889109 eV
>>
>> GIUSEPPE MATTIOLI
>> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
>> Via Salaria Km 29,300 - C.P. 10
>> I-00015 - Monterotondo Scalo (RM)
>> Mob (*preferred*) +39 373 7305625
>> Tel + 39 06 90672342 - Fax +39 06 90672316
>> E-mail: <giuseppe.mattioli at ism.cnr.it>
>>
>>
>> _______________________________________________
>> users mailing list
>> users at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>>
>>
>
> --
> PRASENJIT GHOSH,
> IISER Pune,
> Dr. Homi Bhabha Road, Pashan
> Pune, Maharashtra 411008, India
>
> Phone: +91 (20) 2590 8203
> Fax: +91 (20) 2589 9790
GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
Via Salaria Km 29,300 - C.P. 10
I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
Tel + 39 06 90672342 - Fax +39 06 90672316
E-mail: <giuseppe.mattioli at ism.cnr.it>
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