iterations/neb0_image05_iter59_OSZICAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
N E dE d eps ncg rms rms(c)
DAV: 1 0.422744750154E+04 0.42274E+04 -0.23876E+05 2901 0.117E+03
DAV: 2 -0.428397747731E+03 -0.46558E+04 -0.45603E+04 3360 0.329E+02
DAV: 3 -0.942400133024E+03 -0.51400E+03 -0.51174E+03 3120 0.117E+02
DAV: 4 -0.954718058162E+03 -0.12318E+02 -0.12271E+02 3192 0.196E+01
DAV: 5 -0.955123219104E+03 -0.40516E+00 -0.40463E+00 3192 0.321E+00 0.811E+01
DAV: 6 -0.847039163426E+03 0.10808E+03 -0.46985E+02 3057 0.347E+01 0.374E+01
DAV: 7 -0.846520229872E+03 0.51893E+00 -0.14707E+01 3552 0.617E+00 0.146E+01
DAV: 8 -0.846153342982E+03 0.36689E+00 -0.12023E+00 3291 0.290E+00 0.616E+00
DAV: 9 -0.846073600136E+03 0.79743E-01 -0.89335E-01 3570 0.295E+00 0.158E+00
DAV: 10 -0.846043592600E+03 0.30008E-01 -0.28586E-01 3309 0.125E+00 0.140E+00
DAV: 11 -0.846036919265E+03 0.66733E-02 -0.74647E-02 3597 0.652E-01 0.871E-01
DAV: 12 -0.846023586224E+03 0.13333E-01 -0.32425E-02 3138 0.489E-01 0.703E-01
DAV: 13 -0.846012811479E+03 0.10775E-01 -0.14338E-02 3696 0.387E-01 0.649E-01
DAV: 14 -0.845998235942E+03 0.14576E-01 -0.79385E-03 3885 0.547E-01 0.721E-01
DAV: 15 -0.845994857902E+03 0.33780E-02 -0.85791E-03 3057 0.186E-01 0.609E-01
DAV: 16 -0.845996071442E+03 -0.12135E-02 -0.47310E-04 3174 0.634E-02 0.560E-01
DAV: 17 -0.845996997863E+03 -0.92642E-03 -0.67498E-05 3057 0.320E-02 0.548E-01
DAV: 18 -0.846009751011E+03 -0.12753E-01 0.69932E-03 4578 0.906E-01 0.502E-01
DAV: 19 -0.846013750093E+03 -0.39991E-02 -0.16253E-02 4065 0.697E-01 0.501E-01
DAV: 20 -0.846017420599E+03 -0.36705E-02 -0.79368E-03 3732 0.618E-01 0.530E-01
DAV: 21 -0.846028120118E+03 -0.10700E-01 -0.57316E-03 4308 0.954E-01 0.588E-01
DAV: 22 -0.846015573475E+03 0.12547E-01 -0.10525E-02 3435 0.102E+00 0.477E-01
DAV: 23 -0.846005350672E+03 0.10223E-01 -0.16944E-02 4605 0.148E+00 0.422E-01
DAV: 24 -0.846003312245E+03 0.20384E-02 -0.27681E-02 4452 0.182E+00 0.126E+00
DAV: 25 -0.846028412416E+03 -0.25100E-01 -0.65936E-02 3174 0.701E-01 0.108E+00
DAV: 26 -0.846036187964E+03 -0.77755E-02 -0.10885E-02 3129 0.300E-01 0.964E-01
DAV: 27 -0.846029777523E+03 0.64104E-02 -0.47278E-04 3075 0.161E-01 0.105E+00
DAV: 28 -0.846030366413E+03 -0.58889E-03 -0.43602E-04 3111 0.413E-02 0.103E+00
DAV: 29 -0.846029833277E+03 0.53314E-03 -0.22568E-05 2499 0.218E-02 0.104E+00
DAV: 30 -0.846030129281E+03 -0.29600E-03 -0.46077E-05 2868 0.158E-02 0.104E+00
DAV: 31 -0.845998105244E+03 0.32024E-01 0.95396E-03 4767 0.552E-01 0.114E+00
DAV: 32 -0.845998572441E+03 -0.46720E-03 -0.38833E-03 3084 0.106E-01 0.111E+00
DAV: 33 -0.845979812706E+03 0.18760E-01 -0.32548E-02 4533 0.463E-01 0.513E-01
DAV: 34 -0.845985616162E+03 -0.58035E-02 -0.51881E-02 4416 0.514E-01 0.476E-01
DAV: 35 -0.846006303781E+03 -0.20688E-01 -0.50439E-02 3093 0.580E-01 0.932E-01
DAV: 36 -0.846015628063E+03 -0.93243E-02 -0.55177E-03 3210 0.403E-01 0.730E-01
DAV: 37 -0.846008267879E+03 0.73602E-02 -0.14795E-03 3138 0.353E-01 0.921E-01
DAV: 38 -0.845996474933E+03 0.11793E-01 -0.67389E-03 3885 0.365E-01 0.787E-01
DAV: 39 -0.845994458752E+03 0.20162E-02 -0.10452E-01 4713 0.828E-01 0.556E-01
DAV: 40 -0.845999054939E+03 -0.45962E-02 -0.12816E-02 3111 0.207E-01 0.680E-01
DAV: 41 -0.845990128280E+03 0.89267E-02 -0.11348E-02 3399 0.264E-01 0.358E-01
DAV: 42 -0.845998430570E+03 -0.83023E-02 -0.10762E-02 4488 0.259E-01 0.689E-01
DAV: 43 -0.845991644205E+03 0.67864E-02 -0.58952E-03 3192 0.198E-01 0.432E-01
DAV: 44 -0.845991146001E+03 0.49820E-03 -0.25534E-03 3120 0.105E-01 0.320E-01
DAV: 45 -0.845990534621E+03 0.61138E-03 -0.15516E-03 4056 0.121E-01 0.143E-01
DAV: 46 -0.845991231561E+03 -0.69694E-03 -0.48626E-03 4164 0.173E-01 0.198E-01
DAV: 47 -0.845993660466E+03 -0.24289E-02 -0.30975E-03 3903 0.168E-01 0.389E-01
DAV: 48 -0.845992844234E+03 0.81623E-03 -0.91027E-04 3102 0.709E-02 0.348E-01
DAV: 49 -0.845993532595E+03 -0.68836E-03 -0.25925E-04 3102 0.426E-02 0.385E-01
DAV: 50 -0.845991569116E+03 0.19635E-02 -0.23706E-03 3840 0.140E-01 0.176E-01
DAV: 51 -0.845992366825E+03 -0.79771E-03 -0.58247E-03 4470 0.205E-01 0.219E-01
DAV: 52 -0.845991688765E+03 0.67806E-03 -0.45843E-03 3255 0.149E-01 0.710E-02
DAV: 53 -0.845991905432E+03 -0.21667E-03 -0.10913E-03 3102 0.784E-02 0.888E-02
DAV: 54 -0.845992485434E+03 -0.58000E-03 -0.63664E-04 3678 0.746E-02 0.213E-01
DAV: 55 -0.845991829339E+03 0.65609E-03 -0.51420E-04 3192 0.642E-02 0.975E-02
DAV: 56 -0.845991825904E+03 0.34357E-05 -0.23858E-04 3282 0.430E-02 0.382E-02
DAV: 57 -0.845991885409E+03 -0.59505E-04 -0.43187E-05 2886 0.143E-02 0.346E-02
DAV: 58 -0.845991897443E+03 -0.12034E-04 -0.65797E-06 1995 0.575E-03 0.335E-02
DAV: 59 -0.845991885862E+03 0.11582E-04 -0.55915E-05 1968 0.213E-02 0.158E-02
DAV: 60 -0.845991893331E+03 -0.74693E-05 -0.17457E-05 2004 0.112E-02
1 F= -.84599189E+03 E0= -.84603869E+03 d E =0.140398E+00