<div dir="ltr"><div dir="ltr">Hi Giuseppe,<br><br></div><div>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.<br><br></div><div>With regards,<br></div><div>Prasenjit<br></div><div dir="ltr"><h3 class="gmail-iw"><span class="gmail-qu" tabindex="-1"><span name="Giuseppe Mattioli" class="gmail-gD"><br></span></span></h3></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, 4 Mar 2019 at 18:08, Giuseppe Mattioli <<a href="mailto:giuseppe.mattioli@ism.cnr.it">giuseppe.mattioli@ism.cnr.it</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><br>
Dear Users and Developers<br>
I'm fighting a battle with QE 6.3+Environ-1.0 neb.x (I'm admittedly <br>
stubborn...). As you can see at the end of the message, It seems that <br>
after not so many steps I can win the battle. During the second run <br>
the activation energy is low (almost where I expect to find it) and <br>
the forces are not so terribly far from convergence.<br>
<br>
------------------------------ iteration 81 <br>
------------------------------<br>
<br>
cpu = 0 tcpu = 7352.5 self-consistency for image 2<br>
cpu = 0 tcpu = 7475.1 self-consistency for image 6<br>
cpu = 0 tcpu = 7627.9 self-consistency for image 10<br>
cpu = 0 tcpu = 7921.5 self-consistency for image 14<br>
cpu = 0 tcpu = 8066.5 self-consistency for image 18<br>
<br>
activation energy (->) = 0.385311 eV<br>
activation energy (<-) = 1.308321 eV<br>
<br>
image energy (eV) error (eV/A) frozen<br>
<br>
1 -40105.1069518 0.022558 T<br>
2 -40105.1393555 0.071220 F<br>
3 -40105.1174719 0.061496 F<br>
4 -40105.2347356 0.030832 F<br>
5 -40105.2501597 0.035650 F<br>
6 -40105.1185827 0.083394 F<br>
7 -40104.8079756 0.107725 F<br>
8 -40104.8385489 0.064389 F<br>
9 -40104.8220418 0.541726 F<br>
10 -40104.7216406 1.089561 F<br>
11 -40104.7380662 0.989167 F<br>
12 -40105.6486281 1.478675 F<br>
13 -40105.7527865 0.415728 F<br>
14 -40105.7988877 0.071815 F<br>
15 -40105.8371319 0.152758 F<br>
16 -40105.8638567 0.108146 F<br>
17 -40105.8950026 0.090614 F<br>
18 -40105.9412154 0.091042 F<br>
19 -40105.9797797 0.061362 F<br>
20 -40106.0079414 0.035141 F<br>
21 -40106.0245899 0.033118 F<br>
22 -40106.0299621 0.029031 T<br>
<br>
path length = 14.415 bohr<br>
inter-image distance = 0.686 bohr<br>
<br>
Unfortunately, if you look below at all the steps, the activation <br>
energy raises again and again, together with the length of the <br>
reaction path that after 532 iterations (:-o) has become absurdly long<br>
<br>
------------------------------ iteration 532 <br>
------------------------------<br>
<br>
cpu = 0 tcpu = 74914.9 self-consistency for image 2<br>
cpu = 0 tcpu = 74974.3 self-consistency for image 6<br>
cpu = 0 tcpu = 75063.1 self-consistency for image 10<br>
cpu = 0 tcpu = 75582.5 self-consistency for image 14<br>
cpu = 0 tcpu = 75810.3 self-consistency for image 18<br>
<br>
activation energy (->) = 4.889109 eV<br>
activation energy (<-) = 5.812119 eV<br>
<br>
image energy (eV) error (eV/A) frozen<br>
<br>
1 -40105.1069518 0.022558 T<br>
2 -40105.2913231 0.483106 F<br>
3 -40105.1634678 0.077093 F<br>
4 -40105.4299452 0.065451 F<br>
5 -40105.4597523 0.029478 F<br>
6 -40105.4435480 0.085083 F<br>
7 -40104.9588433 1.163405 F<br>
8 -40104.7727669 1.522300 F<br>
9 -40104.2983796 1.934935 F<br>
10 -40103.4974971 2.450039 F<br>
11 -40103.7890732 3.744275 F<br>
12 -40103.4011853 2.472136 F<br>
13 -40100.2178427 5.253376 F<br>
14 -40104.9536564 5.326165 F<br>
15 -40109.9503011 2.542017 F<br>
16 -40102.8006510 1.201163 F<br>
17 -40103.7722039 2.362953 F<br>
18 -40105.1965642 1.479350 F<br>
19 -40104.9573599 1.042157 F<br>
20 -40105.7310938 0.692656 F<br>
21 -40105.9260927 0.190670 F<br>
22 -40106.0299621 0.029031 T<br>
<br>
path length = 71.964 bohr<br>
inter-image distance = 3.427 bohr<br>
<br>
I've tried both CI_scheme="auto" and "no-CI", with similar results. <br>
However, a different path calculated for the same system has been able <br>
to reach convergence. This is my neb.x part of the input (and I can <br>
provide the pw.x part, if necesary), does anybody know what can I do <br>
to overcome such a painful situation?<br>
Thank you in advance<br>
Giuseppe<br>
<br>
BEGIN<br>
BEGIN_PATH_INPUT<br>
&PATH<br>
restart_mode = 'restart'<br>
string_method = 'neb',<br>
nstep_path = 9999,<br>
ds = 2.D0,<br>
opt_scheme = "broyden",<br>
num_of_images = 22,<br>
k_max = 0.3D0,<br>
k_min = 0.2D0,<br>
CI_scheme = "no-CI",<br>
path_thr = 0.1D0,<br>
/<br>
END_PATH_INPUT<br>
<br>
<br>
c7-s3a-s3b3a_4-1.out: activation energy (->) = 6.243146 eV<br>
c7-s3a-s3b3a_4-1.out: activation energy (->) = 2.308322 eV<br>
c7-s3a-s3b3a_4-1.out: activation energy (->) = 1.411357 eV<br>
c7-s3a-s3b3a_4-1.out: activation energy (->) = 1.243874 eV<br>
c7-s3a-s3b3a_4-1.out: activation energy (->) = 1.312933 eV<br>
c7-s3a-s3b3a_4-1.out: activation energy (->) = 1.235017 eV<br>
c7-s3a-s3b3a_4-1.out: activation energy (->) = 1.162450 eV<br>
c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.907163 eV<br>
c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.957611 eV<br>
c7-s3a-s3b3a_4-1.out: activation energy (->) = 1.027063 eV<br>
c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.865477 eV<br>
c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.792984 eV<br>
c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.811633 eV<br>
c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.709136 eV<br>
c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.714956 eV<br>
c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.681033 eV<br>
c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.757869 eV<br>
c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.698307 eV<br>
c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.656002 eV<br>
c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.635690 eV<br>
c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.583011 eV<br>
c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.827875 eV<br>
c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.687815 eV<br>
c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.602899 eV<br>
c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.578029 eV<br>
c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.577192 eV<br>
c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.563833 eV<br>
c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.590683 eV<br>
c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.734264 eV<br>
c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.619967 eV<br>
c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.524305 eV<br>
c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.502170 eV<br>
c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.507964 eV<br>
c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.488213 eV<br>
c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.588537 eV<br>
c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.595680 eV<br>
c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.594931 eV<br>
c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.709977 eV<br>
c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.746862 eV<br>
c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.835187 eV<br>
c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.822931 eV<br>
c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.932908 eV<br>
c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.982574 eV<br>
c7-s3a-s3b3a_4-1.out: activation energy (->) = 1.031207 eV<br>
c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.993554 eV<br>
c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.989435 eV<br>
c7-s3a-s3b3a_4-1.out: activation energy (->) = 1.048343 eV<br>
c7-s3a-s3b3a_4-1.out: activation energy (->) = 1.238776 eV<br>
c7-s3a-s3b3a_4-1.out: activation energy (->) = 1.322692 eV<br>
c7-s3a-s3b3a_4-1.out: activation energy (->) = 1.152034 eV<br>
c7-s3a-s3b3a_4-1.out: activation energy (->) = 1.108838 eV<br>
c7-s3a-s3b3a_4-1.out: activation energy (->) = 1.124475 eV<br>
c7-s3a-s3b3a_4-1.out: activation energy (->) = 1.216655 eV<br>
c7-s3a-s3b3a_4-1.out: activation energy (->) = 1.415741 eV<br>
c7-s3a-s3b3a_4-1.out: activation energy (->) = 1.556275 eV<br>
c7-s3a-s3b3a_4-1.out: activation energy (->) = 1.257355 eV<br>
c7-s3a-s3b3a_4-1.out: activation energy (->) = 1.265123 eV<br>
c7-s3a-s3b3a_4-1.out: activation energy (->) = 1.248133 eV<br>
c7-s3a-s3b3a_4-1.out: activation energy (->) = 1.287123 eV<br>
c7-s3a-s3b3a_4-1.out: activation energy (->) = 1.279523 eV<br>
c7-s3a-s3b3a_4-1.out: activation energy (->) = 1.389813 eV<br>
c7-s3a-s3b3a_4-1.out: activation energy (->) = 2.171716 eV<br>
c7-s3a-s3b3a_4-1.out: activation energy (->) = 1.391934 eV<br>
c7-s3a-s3b3a_4-1.out: activation energy (->) = 1.429384 eV<br>
c7-s3a-s3b3a_4-1.out: activation energy (->) = 1.320624 eV<br>
c7-s3a-s3b3a_4-1.out: activation energy (->) = 1.422724 eV<br>
c7-s3a-s3b3a_4-1.out: activation energy (->) = 1.352493 eV<br>
c7-s3a-s3b3a_4-1.out: activation energy (->) = 1.359185 eV<br>
c7-s3a-s3b3a_4-1.out: activation energy (->) = 1.347182 eV<br>
c7-s3a-s3b3a_4-1.out: activation energy (->) = 1.425239 eV<br>
c7-s3a-s3b3a_4-1.out: activation energy (->) = 1.361756 eV<br>
c7-s3a-s3b3a_4-1.out: activation energy (->) = 1.472320 eV<br>
c7-s3a-s3b3a_4-1.out: activation energy (->) = 2.237139 eV<br>
c7-s3a-s3b3a_4-1.out: activation energy (->) = 1.475750 eV<br>
c7-s3a-s3b3a_4-2.out: activation energy (->) = 0.962813 eV<br>
c7-s3a-s3b3a_4-2.out: activation energy (->) = 0.499233 eV<br>
c7-s3a-s3b3a_4-2.out: activation energy (->) = 0.579972 eV<br>
c7-s3a-s3b3a_4-2.out: activation energy (->) = 0.421552 eV<br>
c7-s3a-s3b3a_4-2.out: activation energy (->) = 0.439119 eV<br>
c7-s3a-s3b3a_4-2.out: activation energy (->) = 0.438992 eV<br>
c7-s3a-s3b3a_4-2.out: activation energy (->) = 0.385311 eV<br>
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.213227 eV<br>
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.466019 eV<br>
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.154895 eV<br>
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.052395 eV<br>
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.255891 eV<br>
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.117534 eV<br>
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.105215 eV<br>
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.114890 eV<br>
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.247163 eV<br>
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.222955 eV<br>
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.233790 eV<br>
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.270182 eV<br>
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.240453 eV<br>
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.222223 eV<br>
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.238558 eV<br>
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.265095 eV<br>
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.326889 eV<br>
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.498173 eV<br>
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.336733 eV<br>
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.308155 eV<br>
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.288752 eV<br>
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.311815 eV<br>
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.294149 eV<br>
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.353311 eV<br>
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.367892 eV<br>
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.552177 eV<br>
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.430792 eV<br>
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.540224 eV<br>
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.371620 eV<br>
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.390572 eV<br>
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.342213 eV<br>
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.356369 eV<br>
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.347947 eV<br>
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.339395 eV<br>
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.340735 eV<br>
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.367555 eV<br>
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.393454 eV<br>
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.383952 eV<br>
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.380680 eV<br>
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.367086 eV<br>
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.373384 eV<br>
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.382903 eV<br>
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.390957 eV<br>
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.400768 eV<br>
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.399496 eV<br>
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.397497 eV<br>
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.398988 eV<br>
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.404531 eV<br>
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.414610 eV<br>
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.425217 eV<br>
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.420821 eV<br>
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.417414 eV<br>
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.418048 eV<br>
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.429370 eV<br>
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.436305 eV<br>
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.424136 eV<br>
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.423813 eV<br>
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.422552 eV<br>
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.426906 eV<br>
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.429325 eV<br>
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.443652 eV<br>
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.435407 eV<br>
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.431949 eV<br>
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.434655 eV<br>
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.439608 eV<br>
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.442462 eV<br>
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.476655 eV<br>
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.452949 eV<br>
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.453909 eV<br>
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.458946 eV<br>
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.472257 eV<br>
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.472194 eV<br>
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.484795 eV<br>
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.525322 eV<br>
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.490734 eV<br>
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.488215 eV<br>
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.491816 eV<br>
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.511329 eV<br>
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.502525 eV<br>
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.515222 eV<br>
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.540049 eV<br>
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.547959 eV<br>
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.544311 eV<br>
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.541614 eV<br>
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.543697 eV<br>
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.549881 eV<br>
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.138744 eV<br>
c7-s3a-s3b3a_4-3.out: activation energy (->) = 0.984663 eV<br>
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.191168 eV<br>
c7-s3a-s3b3a_4-3.out: activation energy (->) = 0.869474 eV<br>
c7-s3a-s3b3a_4-3.out: activation energy (->) = 0.860028 eV<br>
c7-s3a-s3b3a_4-3.out: activation energy (->) = 0.887787 eV<br>
c7-s3a-s3b3a_4-3.out: activation energy (->) = 0.783826 eV<br>
c7-s3a-s3b3a_4-3.out: activation energy (->) = 0.781284 eV<br>
c7-s3a-s3b3a_4-3.out: activation energy (->) = 0.787247 eV<br>
c7-s3a-s3b3a_4-3.out: activation energy (->) = 0.766009 eV<br>
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.076072 eV<br>
c7-s3a-s3b3a_4-3.out: activation energy (->) = 0.972803 eV<br>
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.037777 eV<br>
c7-s3a-s3b3a_4-3.out: activation energy (->) = 0.852773 eV<br>
c7-s3a-s3b3a_4-3.out: activation energy (->) = 0.964238 eV<br>
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.032945 eV<br>
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.152726 eV<br>
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.263451 eV<br>
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.204879 eV<br>
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.241837 eV<br>
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.231129 eV<br>
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.313941 eV<br>
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.290405 eV<br>
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.354210 eV<br>
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.361418 eV<br>
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.329217 eV<br>
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.330423 eV<br>
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.335771 eV<br>
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.345238 eV<br>
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.362207 eV<br>
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.436239 eV<br>
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.486675 eV<br>
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.552803 eV<br>
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.417676 eV<br>
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.413084 eV<br>
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.400319 eV<br>
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.402307 eV<br>
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.406731 eV<br>
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.420927 eV<br>
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.492061 eV<br>
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.461644 eV<br>
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.443844 eV<br>
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.439946 eV<br>
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.451691 eV<br>
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.459650 eV<br>
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.481222 eV<br>
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.506794 eV<br>
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.488924 eV<br>
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.483020 eV<br>
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.484198 eV<br>
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.514760 eV<br>
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.534873 eV<br>
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.522696 eV<br>
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.509384 eV<br>
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.508341 eV<br>
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.510194 eV<br>
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.528682 eV<br>
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.555984 eV<br>
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.533449 eV<br>
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.528986 eV<br>
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.531089 eV<br>
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.541006 eV<br>
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.584163 eV<br>
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.566212 eV<br>
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.551574 eV<br>
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.552434 eV<br>
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.561945 eV<br>
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.607779 eV<br>
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.621910 eV<br>
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.582026 eV<br>
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.578094 eV<br>
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.578967 eV<br>
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.585424 eV<br>
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.597123 eV<br>
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.648081 eV<br>
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.620220 eV<br>
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.613007 eV<br>
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.612504 eV<br>
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.614072 eV<br>
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.613439 eV<br>
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.599012 eV<br>
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.420743 eV<br>
c7-s3a-s3b3a_4-4.out: activation energy (->) = 1.213162 eV<br>
c7-s3a-s3b3a_4-4.out: activation energy (->) = 1.090021 eV<br>
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.920351 eV<br>
c7-s3a-s3b3a_4-4.out: activation energy (->) = 1.634577 eV<br>
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.878870 eV<br>
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.765835 eV<br>
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.750610 eV<br>
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.740451 eV<br>
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.735086 eV<br>
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.733708 eV<br>
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.873246 eV<br>
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.906157 eV<br>
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.968417 eV<br>
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.740728 eV<br>
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.785008 eV<br>
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.758282 eV<br>
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.742503 eV<br>
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.736802 eV<br>
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.729767 eV<br>
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.717788 eV<br>
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.710991 eV<br>
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.711490 eV<br>
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.742463 eV<br>
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.708011 eV<br>
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.700672 eV<br>
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.693345 eV<br>
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.692911 eV<br>
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.692036 eV<br>
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.732326 eV<br>
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.927835 eV<br>
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.733927 eV<br>
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.742582 eV<br>
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.718164 eV<br>
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.739396 eV<br>
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.743087 eV<br>
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.702702 eV<br>
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.718741 eV<br>
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.680168 eV<br>
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.681357 eV<br>
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.680519 eV<br>
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.673270 eV<br>
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.674242 eV<br>
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.679033 eV<br>
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.689572 eV<br>
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.679694 eV<br>
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.674101 eV<br>
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.665635 eV<br>
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.656309 eV<br>
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.718403 eV<br>
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.665881 eV<br>
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.636626 eV<br>
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.638155 eV<br>
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.686982 eV<br>
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.739937 eV<br>
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.809481 eV<br>
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.887869 eV<br>
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.894751 eV<br>
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.865133 eV<br>
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.859464 eV<br>
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.875875 eV<br>
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.935540 eV<br>
c7-s3a-s3b3a_4-4.out: activation energy (->) = 1.000922 eV<br>
c7-s3a-s3b3a_4-4.out: activation energy (->) = 1.019870 eV<br>
c7-s3a-s3b3a_4-4.out: activation energy (->) = 1.031659 eV<br>
c7-s3a-s3b3a_4-4.out: activation energy (->) = 1.005460 eV<br>
c7-s3a-s3b3a_4-4.out: activation energy (->) = 1.019922 eV<br>
c7-s3a-s3b3a_4-4.out: activation energy (->) = 1.038043 eV<br>
c7-s3a-s3b3a_4-4.out: activation energy (->) = 1.071095 eV<br>
c7-s3a-s3b3a_4-4.out: activation energy (->) = 1.084238 eV<br>
c7-s3a-s3b3a_4-4.out: activation energy (->) = 1.106503 eV<br>
c7-s3a-s3b3a_4-4.out: activation energy (->) = 1.111241 eV<br>
c7-s3a-s3b3a_4-4.out: activation energy (->) = 1.107812 eV<br>
c7-s3a-s3b3a_4-4.out: activation energy (->) = 1.113550 eV<br>
c7-s3a-s3b3a_4-4.out: activation energy (->) = 1.128272 eV<br>
c7-s3a-s3b3a_4-4.out: activation energy (->) = 1.166105 eV<br>
c7-s3a-s3b3a_4-4.out: activation energy (->) = 1.189856 eV<br>
c7-s3a-s3b3a_4-4.out: activation energy (->) = 1.187509 eV<br>
c7-s3a-s3b3a_4-4.out: activation energy (->) = 1.199016 eV<br>
c7-s3a-s3b3a_4-4.out: activation energy (->) = 1.199551 eV<br>
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.219340 eV<br>
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.227222 eV<br>
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.244554 eV<br>
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.249662 eV<br>
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.263005 eV<br>
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.265672 eV<br>
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.268651 eV<br>
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.282195 eV<br>
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.290846 eV<br>
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.305394 eV<br>
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.316683 eV<br>
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.340787 eV<br>
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.350247 eV<br>
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.340638 eV<br>
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.344009 eV<br>
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.351992 eV<br>
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.357703 eV<br>
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.361691 eV<br>
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.370100 eV<br>
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.377116 eV<br>
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.399661 eV<br>
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.399272 eV<br>
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.396162 eV<br>
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.398323 eV<br>
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.397223 eV<br>
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.403170 eV<br>
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.412582 eV<br>
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.542980 eV<br>
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.454832 eV<br>
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.490669 eV<br>
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.438145 eV<br>
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.452294 eV<br>
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.441046 eV<br>
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.446284 eV<br>
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.449949 eV<br>
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.466479 eV<br>
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.563601 eV<br>
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.507576 eV<br>
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.495620 eV<br>
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.472498 eV<br>
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.470500 eV<br>
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.476129 eV<br>
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.482293 eV<br>
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.486824 eV<br>
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.497707 eV<br>
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.515114 eV<br>
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.592827 eV<br>
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.537733 eV<br>
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.537532 eV<br>
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.527532 eV<br>
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.535168 eV<br>
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.533320 eV<br>
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.540962 eV<br>
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.556653 eV<br>
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.678130 eV<br>
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.761532 eV<br>
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.587239 eV<br>
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.642169 eV<br>
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.579651 eV<br>
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.590832 eV<br>
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.585268 eV<br>
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.591106 eV<br>
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.596655 eV<br>
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.647354 eV<br>
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.960906 eV<br>
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.678022 eV<br>
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.801868 eV<br>
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.629142 eV<br>
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.657230 eV<br>
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.629105 eV<br>
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.633319 eV<br>
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.636441 eV<br>
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.660873 eV<br>
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.807756 eV<br>
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.735485 eV<br>
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.711710 eV<br>
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.671013 eV<br>
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.667102 eV<br>
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.673171 eV<br>
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.676689 eV<br>
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.682810 eV<br>
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.705863 eV<br>
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.716011 eV<br>
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.716273 eV<br>
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.704512 eV<br>
c7-s3a-s3b3a_4-6.out: activation energy (->) = 0.982004 eV<br>
c7-s3a-s3b3a_4-6.out: activation energy (->) = 0.919627 eV<br>
c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.032155 eV<br>
c7-s3a-s3b3a_4-6.out: activation energy (->) = 0.889667 eV<br>
c7-s3a-s3b3a_4-6.out: activation energy (->) = 0.850465 eV<br>
c7-s3a-s3b3a_4-6.out: activation energy (->) = 0.875786 eV<br>
c7-s3a-s3b3a_4-6.out: activation energy (->) = 0.855881 eV<br>
c7-s3a-s3b3a_4-6.out: activation energy (->) = 0.922969 eV<br>
c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.008073 eV<br>
c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.209349 eV<br>
c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.512970 eV<br>
c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.406570 eV<br>
c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.423295 eV<br>
c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.503846 eV<br>
c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.425073 eV<br>
c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.451630 eV<br>
c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.446167 eV<br>
c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.466356 eV<br>
c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.499009 eV<br>
c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.459514 eV<br>
c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.491677 eV<br>
c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.464423 eV<br>
c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.494385 eV<br>
c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.527963 eV<br>
c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.773115 eV<br>
c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.633336 eV<br>
c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.527207 eV<br>
c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.538040 eV<br>
c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.548914 eV<br>
c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.562435 eV<br>
c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.843521 eV<br>
c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.823295 eV<br>
c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.906553 eV<br>
c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.823170 eV<br>
c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.842380 eV<br>
c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.821073 eV<br>
c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.733195 eV<br>
c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.763131 eV<br>
c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.797246 eV<br>
c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.753260 eV<br>
c7-s3a-s3b3a_4-6.out: activation energy (->) = 2.022405 eV<br>
c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.856759 eV<br>
c7-s3a-s3b3a_4-6.out: activation energy (->) = 4.377456 eV<br>
c7-s3a-s3b3a_4-6.out: activation energy (->) = 2.035543 eV<br>
c7-s3a-s3b3a_4-6.out: activation energy (->) = 2.035193 eV<br>
c7-s3a-s3b3a_4-6.out: activation energy (->) = 2.036451 eV<br>
c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.593990 eV<br>
c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.685458 eV<br>
c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.740686 eV<br>
c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.776677 eV<br>
c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.798476 eV<br>
c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.806176 eV<br>
c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.914046 eV<br>
c7-s3a-s3b3a_4-6.out: activation energy (->) = 2.132878 eV<br>
c7-s3a-s3b3a_4-7.out: activation energy (->) = 2.382686 eV<br>
c7-s3a-s3b3a_4-7.out: activation energy (->) = 2.682303 eV<br>
c7-s3a-s3b3a_4-7.out: activation energy (->) = 3.614730 eV<br>
c7-s3a-s3b3a_4-7.out: activation energy (->) = 3.716488 eV<br>
c7-s3a-s3b3a_4-7.out: activation energy (->) = 3.523647 eV<br>
c7-s3a-s3b3a_4-7.out: activation energy (->) = 3.674435 eV<br>
c7-s3a-s3b3a_4-7.out: activation energy (->) = 3.847742 eV<br>
c7-s3a-s3b3a_4-7.out: activation energy (->) = 3.966379 eV<br>
c7-s3a-s3b3a_4-7.out: activation energy (->) = 4.025959 eV<br>
c7-s3a-s3b3a_4-7.out: activation energy (->) = 4.035208 eV<br>
c7-s3a-s3b3a_4-7.out: activation energy (->) = 4.005759 eV<br>
c7-s3a-s3b3a_4-7.out: activation energy (->) = 3.936845 eV<br>
c7-s3a-s3b3a_4-7.out: activation energy (->) = 3.832218 eV<br>
c7-s3a-s3b3a_4-7.out: activation energy (->) = 3.704590 eV<br>
c7-s3a-s3b3a_4-7.out: activation energy (->) = 3.569345 eV<br>
c7-s3a-s3b3a_4-7.out: activation energy (->) = 3.517441 eV<br>
c7-s3a-s3b3a_4-7.out: activation energy (->) = 3.640303 eV<br>
c7-s3a-s3b3a_4-7.out: activation energy (->) = 3.728584 eV<br>
c7-s3a-s3b3a_4-7.out: activation energy (->) = 10.002702 eV<br>
c7-s3a-s3b3a_4-7.out: activation energy (->) = 3.864286 eV<br>
c7-s3a-s3b3a_4-7.out: activation energy (->) = 3.912397 eV<br>
c7-s3a-s3b3a_4-7.out: activation energy (->) = 3.951635 eV<br>
c7-s3a-s3b3a_4-7.out: activation energy (->) = 3.986159 eV<br>
c7-s3a-s3b3a_4-7.out: activation energy (->) = 4.018418 eV<br>
c7-s3a-s3b3a_4-7.out: activation energy (->) = 4.048976 eV<br>
c7-s3a-s3b3a_4-7.out: activation energy (->) = 4.076079 eV<br>
c7-s3a-s3b3a_4-7.out: activation energy (->) = 4.102185 eV<br>
c7-s3a-s3b3a_4-7.out: activation energy (->) = 4.126032 eV<br>
c7-s3a-s3b3a_4-7.out: activation energy (->) = 4.149055 eV<br>
c7-s3a-s3b3a_4-7.out: activation energy (->) = 4.172015 eV<br>
c7-s3a-s3b3a_4-7.out: activation energy (->) = 4.193528 eV<br>
c7-s3a-s3b3a_4-7.out: activation energy (->) = 4.208020 eV<br>
c7-s3a-s3b3a_4-7.out: activation energy (->) = 4.218971 eV<br>
c7-s3a-s3b3a_4-8.out: activation energy (->) = 2.784042 eV<br>
c7-s3a-s3b3a_4-8.out: activation energy (->) = 2.820444 eV<br>
c7-s3a-s3b3a_4-8.out: activation energy (->) = 2.986462 eV<br>
c7-s3a-s3b3a_4-8.out: activation energy (->) = 3.179667 eV<br>
c7-s3a-s3b3a_4-8.out: activation energy (->) = 3.382462 eV<br>
c7-s3a-s3b3a_4-8.out: activation energy (->) = 3.577127 eV<br>
c7-s3a-s3b3a_4-8.out: activation energy (->) = 3.705595 eV<br>
c7-s3a-s3b3a_4-8.out: activation energy (->) = 3.821968 eV<br>
c7-s3a-s3b3a_4-8.out: activation energy (->) = 3.927265 eV<br>
c7-s3a-s3b3a_4-8.out: activation energy (->) = 4.065568 eV<br>
c7-s3a-s3b3a_4-8.out: activation energy (->) = 4.247275 eV<br>
c7-s3a-s3b3a_4-8.out: activation energy (->) = 4.441568 eV<br>
c7-s3a-s3b3a_4-8.out: activation energy (->) = 4.741135 eV<br>
c7-s3a-s3b3a_4-8.out: activation energy (->) = 5.004585 eV<br>
c7-s3a-s3b3a_4-8.out: activation energy (->) = 5.116258 eV<br>
c7-s3a-s3b3a_4-8.out: activation energy (->) = 5.167764 eV<br>
c7-s3a-s3b3a_4-8.out: activation energy (->) = 5.121337 eV<br>
c7-s3a-s3b3a_4-8.out: activation energy (->) = 5.464851 eV<br>
c7-s3a-s3b3a_4-8.out: activation energy (->) = 5.826352 eV<br>
c7-s3a-s3b3a_4-8.out: activation energy (->) = 6.182057 eV<br>
c7-s3a-s3b3a_4-8.out: activation energy (->) = 6.521889 eV<br>
c7-s3a-s3b3a_4-8.out: activation energy (->) = 6.835273 eV<br>
c7-s3a-s3b3a_4-8.out: activation energy (->) = 7.114188 eV<br>
c7-s3a-s3b3a_4-8.out: activation energy (->) = 7.339333 eV<br>
c7-s3a-s3b3a_4-8.out: activation energy (->) = 7.518661 eV<br>
c7-s3a-s3b3a_4-8.out: activation energy (->) = 7.223193 eV<br>
c7-s3a-s3b3a_4-8.out: activation energy (->) = 4.527339 eV<br>
c7-s3a-s3b3a_4-8.out: activation energy (->) = 4.916336 eV<br>
c7-s3a-s3b3a_4-8.out: activation energy (->) = 5.045743 eV<br>
c7-s3a-s3b3a_4-8.out: activation energy (->) = 4.964376 eV<br>
c7-s3a-s3b3a_4-8.out: activation energy (->) = 4.891619 eV<br>
c7-s3a-s3b3a_4-8.out: activation energy (->) = 4.889109 eV<br>
<br>
GIUSEPPE MATTIOLI<br>
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA<br>
Via Salaria Km 29,300 - C.P. 10<br>
I-00015 - Monterotondo Scalo (RM)<br>
Mob (*preferred*) +39 373 7305625<br>
Tel + 39 06 90672342 - Fax +39 06 90672316<br>
E-mail: <<a href="mailto:giuseppe.mattioli@ism.cnr.it" target="_blank">giuseppe.mattioli@ism.cnr.it</a>><br>
<br>
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</blockquote></div><br clear="all"><br>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr">PRASENJIT GHOSH,<br>IISER Pune,<br>Dr. Homi Bhabha Road, Pashan<br>Pune, Maharashtra 411008, India<br><br>Phone: +91 (20) 2590 8203<br>Fax: +91 (20) 2589 9790</div></div>