iterations/neb0_image08_iter39_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 0.423694389215E+04 0.42369E+04 -0.23863E+05 2892 0.117E+03
DAV: 2 -0.428316416498E+03 -0.46653E+04 -0.45663E+04 3372 0.329E+02
DAV: 3 -0.942893943883E+03 -0.51458E+03 -0.51239E+03 3120 0.118E+02
DAV: 4 -0.955144639487E+03 -0.12251E+02 -0.12206E+02 3183 0.196E+01
DAV: 5 -0.955547906532E+03 -0.40327E+00 -0.40275E+00 3210 0.321E+00 0.812E+01
DAV: 6 -0.847530676990E+03 0.10802E+03 -0.47127E+02 3093 0.348E+01 0.376E+01
DAV: 7 -0.846890251872E+03 0.64043E+00 -0.14758E+01 3525 0.647E+00 0.148E+01
DAV: 8 -0.846579833142E+03 0.31042E+00 -0.14500E+00 3183 0.308E+00 0.611E+00
DAV: 9 -0.846571508195E+03 0.83249E-02 -0.88155E-01 3849 0.281E+00 0.187E+00
DAV: 10 -0.846497668072E+03 0.73840E-01 -0.25517E-01 3462 0.135E+00 0.134E+00
DAV: 11 -0.846472174195E+03 0.25494E-01 -0.14813E-01 3363 0.112E+00 0.147E+00
DAV: 12 -0.846456750980E+03 0.15423E-01 -0.52169E-02 3786 0.795E-01 0.111E+00
DAV: 13 -0.846440515466E+03 0.16236E-01 -0.56551E-02 3174 0.480E-01 0.677E-01
DAV: 14 -0.846435340045E+03 0.51754E-02 -0.37435E-02 3543 0.467E-01 0.495E-01
DAV: 15 -0.846434123126E+03 0.12169E-02 -0.16973E-02 3174 0.335E-01 0.723E-01
DAV: 16 -0.846429974126E+03 0.41490E-02 -0.16917E-02 3930 0.294E-01 0.396E-01
DAV: 17 -0.846430292523E+03 -0.31840E-03 -0.10222E-02 3147 0.184E-01 0.281E-01
DAV: 18 -0.846431084602E+03 -0.79208E-03 -0.36013E-03 3066 0.148E-01 0.284E-01
DAV: 19 -0.846432430268E+03 -0.13457E-02 -0.30909E-03 3156 0.121E-01 0.103E-01
DAV: 20 -0.846436091041E+03 -0.36608E-02 -0.11617E-03 3084 0.929E-02 0.679E-02
DAV: 21 -0.846439469500E+03 -0.33785E-02 -0.56663E-04 3084 0.631E-02 0.555E-02
DAV: 22 -0.846440853308E+03 -0.13838E-02 -0.23326E-04 3111 0.337E-02 0.470E-02
DAV: 23 -0.846441646015E+03 -0.79271E-03 -0.73458E-05 2832 0.224E-02 0.329E-02
DAV: 24 -0.846442462426E+03 -0.81641E-03 -0.73957E-05 2760 0.190E-02 0.145E-02
DAV: 25 -0.846442716124E+03 -0.25370E-03 -0.19797E-05 2004 0.111E-02 0.872E-03
DAV: 26 -0.846442916183E+03 -0.20006E-03 -0.13338E-05 2049 0.872E-03 0.774E-03
DAV: 27 -0.846443002655E+03 -0.86472E-04 -0.51737E-06 1995 0.581E-03 0.489E-03
DAV: 28 -0.846443043439E+03 -0.40784E-04 -0.48964E-06 1977 0.609E-03 0.327E-03
DAV: 29 -0.846443063353E+03 -0.19915E-04 -0.23917E-06 1986 0.403E-03 0.259E-03
DAV: 30 -0.846443067143E+03 -0.37892E-05 -0.10519E-06 2004 0.226E-03
1 F= -.84644307E+03 E0= -.84649212E+03 d E =0.147159E+00