iterations/neb0_image07_iter37_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 0.423815832568E+04 0.42382E+04 -0.23864E+05 2892 0.117E+03
DAV: 2 -0.425429298127E+03 -0.46636E+04 -0.45658E+04 3345 0.329E+02
DAV: 3 -0.942595413069E+03 -0.51717E+03 -0.51491E+03 3120 0.118E+02
DAV: 4 -0.955006108616E+03 -0.12411E+02 -0.12364E+02 3192 0.196E+01
DAV: 5 -0.955408954520E+03 -0.40285E+00 -0.40232E+00 3201 0.320E+00 0.812E+01
DAV: 6 -0.847307502356E+03 0.10810E+03 -0.47104E+02 3084 0.347E+01 0.376E+01
DAV: 7 -0.846745231641E+03 0.56227E+00 -0.14808E+01 3525 0.641E+00 0.147E+01
DAV: 8 -0.846417014624E+03 0.32822E+00 -0.93914E-01 3183 0.275E+00 0.606E+00
DAV: 9 -0.846370700959E+03 0.46314E-01 -0.66836E-01 4011 0.340E+00 0.191E+00
DAV: 10 -0.846358871447E+03 0.11830E-01 -0.54444E-01 3264 0.157E+00 0.146E+00
DAV: 11 -0.846308439337E+03 0.50432E-01 -0.12838E-01 3309 0.829E-01 0.939E-01
DAV: 12 -0.846305219737E+03 0.32196E-02 -0.97830E-02 3381 0.720E-01 0.116E+00
DAV: 13 -0.846284170498E+03 0.21049E-01 -0.25106E-02 3165 0.458E-01 0.756E-01
DAV: 14 -0.846278718291E+03 0.54522E-02 -0.40144E-02 3264 0.387E-01 0.612E-01
DAV: 15 -0.846275152479E+03 0.35658E-02 -0.22222E-02 3471 0.323E-01 0.444E-01
DAV: 16 -0.846272320121E+03 0.28324E-02 -0.17645E-02 3840 0.342E-01 0.421E-01
DAV: 17 -0.846273476189E+03 -0.11561E-02 -0.41058E-02 4029 0.466E-01 0.697E-01
DAV: 18 -0.846268952678E+03 0.45235E-02 -0.49961E-03 3057 0.270E-01 0.283E-01
DAV: 19 -0.846270610394E+03 -0.16577E-02 -0.59846E-03 3066 0.164E-01 0.196E-01
DAV: 20 -0.846272730551E+03 -0.21202E-02 -0.19152E-03 3282 0.139E-01 0.182E-01
DAV: 21 -0.846274626168E+03 -0.18956E-02 -0.28363E-03 3489 0.143E-01 0.147E-01
DAV: 22 -0.846276771668E+03 -0.21455E-02 -0.15593E-03 3120 0.982E-02 0.204E-01
DAV: 23 -0.846277248860E+03 -0.47719E-03 -0.89745E-04 3597 0.107E-01 0.567E-02
DAV: 24 -0.846278693855E+03 -0.14450E-02 -0.56983E-04 3183 0.644E-02 0.487E-02
DAV: 25 -0.846279498675E+03 -0.80482E-03 -0.17724E-04 3111 0.344E-02 0.326E-02
DAV: 26 -0.846280145534E+03 -0.64686E-03 -0.83055E-05 2931 0.223E-02 0.290E-02
DAV: 27 -0.846280298062E+03 -0.15253E-03 -0.42536E-05 2211 0.187E-02 0.146E-02
DAV: 28 -0.846280458598E+03 -0.16054E-03 -0.20264E-05 2085 0.112E-02 0.224E-02
DAV: 29 -0.846280520818E+03 -0.62220E-04 -0.13239E-05 1986 0.824E-03 0.132E-02
DAV: 30 -0.846280566147E+03 -0.45329E-04 -0.54549E-06 1995 0.964E-03 0.713E-03
DAV: 31 -0.846280582518E+03 -0.16371E-04 -0.87025E-06 1995 0.805E-03 0.718E-03
DAV: 32 -0.846280585176E+03 -0.26587E-05 -0.37685E-06 2013 0.462E-03
1 F= -.84628059E+03 E0= -.84632928E+03 d E =0.146078E+00