./iterations/neb0_image01_iter58_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 0.423207541178E+04 0.42321E+04 -0.23864E+05 2892 0.117E+03
DAV: 2 -0.430656083496E+03 -0.46627E+04 -0.45597E+04 3360 0.329E+02
DAV: 3 -0.943515119150E+03 -0.51286E+03 -0.51064E+03 3120 0.117E+02
DAV: 4 -0.955732435736E+03 -0.12217E+02 -0.12172E+02 3192 0.195E+01
DAV: 5 -0.956127498913E+03 -0.39506E+00 -0.39452E+00 3192 0.318E+00 0.813E+01
DAV: 6 -0.848050881942E+03 0.10808E+03 -0.47101E+02 3066 0.347E+01 0.376E+01
DAV: 7 -0.847582572948E+03 0.46831E+00 -0.14386E+01 3543 0.606E+00 0.146E+01
DAV: 8 -0.847245607356E+03 0.33697E+00 -0.95639E-01 3147 0.237E+00 0.593E+00
DAV: 9 -0.847199649501E+03 0.45958E-01 -0.41036E-01 3192 0.151E+00 0.857E-01
DAV: 10 -0.847206068589E+03 -0.64191E-02 -0.70482E-02 3138 0.595E-01 0.587E-01
DAV: 11 -0.847205881768E+03 0.18682E-03 -0.64553E-03 3120 0.207E-01 0.330E-01
DAV: 12 -0.847207346912E+03 -0.14651E-02 -0.70445E-03 3066 0.243E-01 0.117E-01
DAV: 13 -0.847210754794E+03 -0.34079E-02 -0.43160E-03 3192 0.208E-01 0.134E-01
DAV: 14 -0.847214780180E+03 -0.40254E-02 -0.28236E-03 3129 0.138E-01 0.935E-02
DAV: 15 -0.847219719656E+03 -0.49395E-02 -0.12557E-03 3048 0.886E-02 0.366E-02
DAV: 16 -0.847221876780E+03 -0.21571E-02 -0.39733E-04 3147 0.476E-02 0.365E-02
DAV: 17 -0.847222919483E+03 -0.10427E-02 -0.18940E-04 3084 0.331E-02 0.246E-02
DAV: 18 -0.847223660115E+03 -0.74063E-03 -0.26895E-05 2355 0.182E-02 0.135E-02
DAV: 19 -0.847224207307E+03 -0.54719E-03 -0.39657E-05 2688 0.209E-02 0.738E-03
DAV: 20 -0.847224304230E+03 -0.96923E-04 -0.33752E-05 2724 0.149E-02 0.703E-03
DAV: 21 -0.847224336387E+03 -0.32157E-04 -0.35315E-06 2004 0.438E-03 0.605E-03
DAV: 22 -0.847224355957E+03 -0.19570E-04 -0.20868E-06 1995 0.338E-03 0.283E-03
DAV: 23 -0.847224364504E+03 -0.85468E-05 -0.16289E-06 1977 0.308E-03
1 F= -.84722436E+03 E0= -.84722823E+03 d E =0.115958E-01