iterations/neb0_image03_iter41_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 0.423547534888E+04 0.42355E+04 -0.23867E+05 2892 0.117E+03
DAV: 2 -0.430116299805E+03 -0.46656E+04 -0.45664E+04 3363 0.329E+02
DAV: 3 -0.943048791054E+03 -0.51293E+03 -0.51072E+03 3120 0.117E+02
DAV: 4 -0.955293627335E+03 -0.12245E+02 -0.12199E+02 3201 0.196E+01
DAV: 5 -0.955690593896E+03 -0.39697E+00 -0.39645E+00 3210 0.319E+00 0.813E+01
DAV: 6 -0.847561331640E+03 0.10813E+03 -0.47073E+02 3057 0.347E+01 0.376E+01
DAV: 7 -0.847098067870E+03 0.46326E+00 -0.14466E+01 3534 0.610E+00 0.146E+01
DAV: 8 -0.846765914144E+03 0.33215E+00 -0.96647E-01 3165 0.237E+00 0.594E+00
DAV: 9 -0.846721681950E+03 0.44232E-01 -0.40985E-01 3192 0.152E+00 0.857E-01
DAV: 10 -0.846728737822E+03 -0.70559E-02 -0.74889E-02 3120 0.614E-01 0.601E-01
DAV: 11 -0.846728722896E+03 0.14926E-04 -0.67135E-03 3129 0.208E-01 0.347E-01
DAV: 12 -0.846730091007E+03 -0.13681E-02 -0.70324E-03 3057 0.243E-01 0.120E-01
DAV: 13 -0.846733577157E+03 -0.34861E-02 -0.44163E-03 3228 0.213E-01 0.136E-01
DAV: 14 -0.846737786352E+03 -0.42092E-02 -0.30400E-03 3084 0.146E-01 0.962E-02
DAV: 15 -0.846742382224E+03 -0.45959E-02 -0.11261E-03 3165 0.837E-02 0.346E-02
DAV: 16 -0.846744919914E+03 -0.25377E-02 -0.44871E-04 3084 0.502E-02 0.377E-02
DAV: 17 -0.846745999197E+03 -0.10793E-02 -0.23885E-04 3120 0.387E-02 0.263E-02
DAV: 18 -0.846746642283E+03 -0.64309E-03 -0.31632E-05 2499 0.195E-02 0.145E-02
DAV: 19 -0.846747238225E+03 -0.59594E-03 -0.42719E-05 2706 0.225E-02 0.712E-03
DAV: 20 -0.846747343845E+03 -0.10562E-03 -0.33174E-05 2751 0.144E-02 0.691E-03
DAV: 21 -0.846747387987E+03 -0.44142E-04 -0.32126E-06 1995 0.459E-03 0.585E-03
DAV: 22 -0.846747411502E+03 -0.23515E-04 -0.24578E-06 1995 0.361E-03 0.253E-03
DAV: 23 -0.846747420817E+03 -0.93153E-05 -0.15343E-06 1986 0.306E-03
1 F= -.84674742E+03 E0= -.84675129E+03 d E =0.115959E-01