iterations/neb0_image04_iter62_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 0.423713319474E+04 0.42371E+04 -0.23867E+05 2892 0.117E+03
DAV: 2 -0.428757419626E+03 -0.46659E+04 -0.45694E+04 3357 0.329E+02
DAV: 3 -0.942805320203E+03 -0.51405E+03 -0.51180E+03 3120 0.117E+02
DAV: 4 -0.955124998333E+03 -0.12320E+02 -0.12273E+02 3183 0.196E+01
DAV: 5 -0.955530727529E+03 -0.40573E+00 -0.40518E+00 3210 0.322E+00 0.813E+01
DAV: 6 -0.847447822034E+03 0.10808E+03 -0.47054E+02 3066 0.347E+01 0.376E+01
DAV: 7 -0.846989112369E+03 0.45871E+00 -0.14418E+01 3525 0.608E+00 0.146E+01
DAV: 8 -0.846657918682E+03 0.33119E+00 -0.95584E-01 3165 0.235E+00 0.594E+00
DAV: 9 -0.846612369606E+03 0.45549E-01 -0.40661E-01 3192 0.151E+00 0.856E-01
DAV: 10 -0.846617963450E+03 -0.55938E-02 -0.73675E-02 3129 0.606E-01 0.596E-01
DAV: 11 -0.846617209584E+03 0.75387E-03 -0.65663E-03 3111 0.207E-01 0.345E-01
DAV: 12 -0.846617687654E+03 -0.47807E-03 -0.72031E-03 3048 0.245E-01 0.120E-01
DAV: 13 -0.846620677199E+03 -0.29895E-02 -0.44154E-03 3228 0.213E-01 0.137E-01
DAV: 14 -0.846624653876E+03 -0.39767E-02 -0.30132E-03 3102 0.145E-01 0.972E-02
DAV: 15 -0.846629337566E+03 -0.46837E-02 -0.11329E-03 3075 0.873E-02 0.347E-02
DAV: 16 -0.846631753703E+03 -0.24161E-02 -0.46979E-04 3093 0.514E-02 0.381E-02
DAV: 17 -0.846632861694E+03 -0.11080E-02 -0.22107E-04 3093 0.370E-02 0.252E-02
DAV: 18 -0.846633557189E+03 -0.69549E-03 -0.30730E-05 2481 0.189E-02 0.135E-02
DAV: 19 -0.846634159690E+03 -0.60250E-03 -0.39412E-05 2652 0.212E-02 0.726E-03
DAV: 20 -0.846634265039E+03 -0.10535E-03 -0.30162E-05 2670 0.137E-02 0.616E-03
DAV: 21 -0.846634309634E+03 -0.44595E-04 -0.31176E-06 1995 0.436E-03 0.556E-03
DAV: 22 -0.846634334713E+03 -0.25080E-04 -0.21635E-06 1995 0.349E-03 0.251E-03
DAV: 23 -0.846634342425E+03 -0.77118E-05 -0.15930E-06 1986 0.296E-03
1 F= -.84663434E+03 E0= -.84663821E+03 d E =0.115959E-01