./iterations/neb0_image03_iter51_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 0.423568724265E+04 0.42357E+04 -0.23867E+05 2892 0.117E+03
DAV: 2 -0.430135357513E+03 -0.46658E+04 -0.45663E+04 3363 0.329E+02
DAV: 3 -0.943060673490E+03 -0.51293E+03 -0.51071E+03 3120 0.117E+02
DAV: 4 -0.955295701306E+03 -0.12235E+02 -0.12189E+02 3192 0.195E+01
DAV: 5 -0.955698185217E+03 -0.40248E+00 -0.40196E+00 3210 0.321E+00 0.812E+01
DAV: 6 -0.847625908787E+03 0.10807E+03 -0.47050E+02 3057 0.347E+01 0.376E+01
DAV: 7 -0.847165307957E+03 0.46060E+00 -0.14475E+01 3543 0.611E+00 0.146E+01
DAV: 8 -0.846832957883E+03 0.33235E+00 -0.96554E-01 3165 0.237E+00 0.594E+00
DAV: 9 -0.846788619663E+03 0.44338E-01 -0.40795E-01 3192 0.152E+00 0.855E-01
DAV: 10 -0.846795484327E+03 -0.68647E-02 -0.74622E-02 3120 0.612E-01 0.600E-01
DAV: 11 -0.846795426578E+03 0.57750E-04 -0.66886E-03 3129 0.207E-01 0.346E-01
DAV: 12 -0.846796814970E+03 -0.13884E-02 -0.70809E-03 3066 0.242E-01 0.120E-01
DAV: 13 -0.846800387333E+03 -0.35724E-02 -0.44255E-03 3237 0.212E-01 0.136E-01
DAV: 14 -0.846804667261E+03 -0.42799E-02 -0.30107E-03 3075 0.145E-01 0.961E-02
DAV: 15 -0.846809330312E+03 -0.46631E-02 -0.11133E-03 3165 0.830E-02 0.340E-02
DAV: 16 -0.846811896701E+03 -0.25664E-02 -0.46233E-04 3084 0.504E-02 0.376E-02
DAV: 17 -0.846812973410E+03 -0.10767E-02 -0.22366E-04 3147 0.377E-02 0.258E-02
DAV: 18 -0.846813627668E+03 -0.65426E-03 -0.31107E-05 2499 0.193E-02 0.141E-02
DAV: 19 -0.846814220599E+03 -0.59293E-03 -0.40682E-05 2670 0.222E-02 0.706E-03
DAV: 20 -0.846814329905E+03 -0.10931E-03 -0.32779E-05 2706 0.144E-02 0.661E-03
DAV: 21 -0.846814372981E+03 -0.43076E-04 -0.32482E-06 2004 0.457E-03 0.576E-03
DAV: 22 -0.846814395849E+03 -0.22868E-04 -0.22573E-06 1986 0.347E-03 0.256E-03
DAV: 23 -0.846814405029E+03 -0.91796E-05 -0.15929E-06 1986 0.308E-03
1 F= -.84681441E+03 E0= -.84681827E+03 d E =0.115959E-01