iterations/neb0_image04_iter68_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 0.423782480726E+04 0.42378E+04 -0.23868E+05 2892 0.117E+03
DAV: 2 -0.428858869036E+03 -0.46667E+04 -0.45701E+04 3357 0.329E+02
DAV: 3 -0.942914526774E+03 -0.51406E+03 -0.51181E+03 3120 0.117E+02
DAV: 4 -0.955225898630E+03 -0.12311E+02 -0.12265E+02 3183 0.196E+01
DAV: 5 -0.955630970673E+03 -0.40507E+00 -0.40453E+00 3210 0.321E+00 0.813E+01
DAV: 6 -0.847535361265E+03 0.10810E+03 -0.47050E+02 3066 0.347E+01 0.376E+01
DAV: 7 -0.847071969445E+03 0.46339E+00 -0.14456E+01 3534 0.610E+00 0.146E+01
DAV: 8 -0.846739044052E+03 0.33293E+00 -0.96410E-01 3156 0.236E+00 0.594E+00
DAV: 9 -0.846690392517E+03 0.48652E-01 -0.40807E-01 3192 0.151E+00 0.854E-01
DAV: 10 -0.846695518539E+03 -0.51260E-02 -0.73694E-02 3111 0.611E-01 0.594E-01
DAV: 11 -0.846694624199E+03 0.89434E-03 -0.66580E-03 3102 0.211E-01 0.340E-01
DAV: 12 -0.846694881960E+03 -0.25776E-03 -0.71285E-03 3066 0.246E-01 0.119E-01
DAV: 13 -0.846697746026E+03 -0.28641E-02 -0.44431E-03 3174 0.215E-01 0.137E-01
DAV: 14 -0.846701700501E+03 -0.39545E-02 -0.31066E-03 3093 0.147E-01 0.966E-02
DAV: 15 -0.846706242111E+03 -0.45416E-02 -0.11212E-03 3075 0.870E-02 0.348E-02
DAV: 16 -0.846708639193E+03 -0.23971E-02 -0.45202E-04 3102 0.504E-02 0.368E-02
DAV: 17 -0.846709840842E+03 -0.12016E-02 -0.22294E-04 3102 0.369E-02 0.251E-02
DAV: 18 -0.846710535142E+03 -0.69430E-03 -0.29615E-05 2445 0.189E-02 0.142E-02
DAV: 19 -0.846711117411E+03 -0.58227E-03 -0.43028E-05 2688 0.214E-02 0.716E-03
DAV: 20 -0.846711221658E+03 -0.10425E-03 -0.30723E-05 2661 0.138E-02 0.672E-03
DAV: 21 -0.846711266023E+03 -0.44365E-04 -0.35404E-06 1995 0.467E-03 0.595E-03
DAV: 22 -0.846711287906E+03 -0.21883E-04 -0.23782E-06 1977 0.350E-03 0.277E-03
DAV: 23 -0.846711294957E+03 -0.70511E-05 -0.17392E-06 2004 0.291E-03
1 F= -.84671129E+03 E0= -.84671516E+03 d E =0.115958E-01