[QE-users] [SUSPICIOUS MESSAGE] neb convergence failure?

Prasenjit Ghosh prasenjit.jnc at gmail.com
Tue Mar 5 08:32:33 CET 2019


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
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