iterations/neb0_image02_iter52_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 0.423325862436E+04 0.42333E+04 -0.23865E+05 2892 0.117E+03
DAV: 2 -0.430483634340E+03 -0.46637E+04 -0.45625E+04 3366 0.329E+02
DAV: 3 -0.943338429996E+03 -0.51285E+03 -0.51065E+03 3120 0.117E+02
DAV: 4 -0.955535915565E+03 -0.12197E+02 -0.12152E+02 3183 0.195E+01
DAV: 5 -0.955936422869E+03 -0.40051E+00 -0.39996E+00 3192 0.320E+00 0.812E+01
DAV: 6 -0.847914015678E+03 0.10802E+03 -0.47066E+02 3066 0.347E+01 0.376E+01
DAV: 7 -0.847451839927E+03 0.46218E+00 -0.14403E+01 3534 0.608E+00 0.146E+01
DAV: 8 -0.847118568998E+03 0.33327E+00 -0.95645E-01 3156 0.236E+00 0.593E+00
DAV: 9 -0.847073374293E+03 0.45195E-01 -0.40768E-01 3192 0.151E+00 0.856E-01
DAV: 10 -0.847080543271E+03 -0.71690E-02 -0.72386E-02 3102 0.604E-01 0.593E-01
DAV: 11 -0.847080731859E+03 -0.18859E-03 -0.66529E-03 3120 0.208E-01 0.337E-01
DAV: 12 -0.847082435439E+03 -0.17036E-02 -0.69908E-03 3048 0.240E-01 0.118E-01
DAV: 13 -0.847086006046E+03 -0.35706E-02 -0.43559E-03 3255 0.209E-01 0.135E-01
DAV: 14 -0.847090159975E+03 -0.41539E-02 -0.28741E-03 3102 0.141E-01 0.939E-02
DAV: 15 -0.847094862748E+03 -0.47028E-02 -0.11307E-03 3129 0.828E-02 0.338E-02
DAV: 16 -0.847097274822E+03 -0.24121E-02 -0.43438E-04 3111 0.482E-02 0.368E-02
DAV: 17 -0.847098355113E+03 -0.10803E-02 -0.20228E-04 3093 0.353E-02 0.248E-02
DAV: 18 -0.847099041251E+03 -0.68614E-03 -0.29747E-05 2427 0.189E-02 0.134E-02
DAV: 19 -0.847099601013E+03 -0.55976E-03 -0.39219E-05 2679 0.212E-02 0.696E-03
DAV: 20 -0.847099705132E+03 -0.10412E-03 -0.30166E-05 2616 0.140E-02 0.639E-03
DAV: 21 -0.847099743671E+03 -0.38539E-04 -0.34184E-06 1986 0.448E-03 0.567E-03
DAV: 22 -0.847099764111E+03 -0.20440E-04 -0.20890E-06 1995 0.342E-03 0.261E-03
DAV: 23 -0.847099772331E+03 -0.82200E-05 -0.16729E-06 1986 0.312E-03
1 F= -.84709977E+03 E0= -.84710364E+03 d E =0.115958E-01