iterations/neb0_image05_iter77_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 0.422740176843E+04 0.42274E+04 -0.23877E+05 2901 0.117E+03
DAV: 2 -0.428477098811E+03 -0.46559E+04 -0.45595E+04 3357 0.329E+02
DAV: 3 -0.942470529880E+03 -0.51399E+03 -0.51173E+03 3120 0.117E+02
DAV: 4 -0.954800445249E+03 -0.12330E+02 -0.12283E+02 3192 0.196E+01
DAV: 5 -0.955206619286E+03 -0.40617E+00 -0.40564E+00 3201 0.321E+00 0.811E+01
DAV: 6 -0.847212554603E+03 0.10799E+03 -0.46974E+02 3057 0.347E+01 0.375E+01
DAV: 7 -0.846738061213E+03 0.47449E+00 -0.14701E+01 3543 0.646E+00 0.147E+01
DAV: 8 -0.846335394366E+03 0.40267E+00 -0.12892E+00 3363 0.331E+00 0.618E+00
DAV: 9 -0.846252343885E+03 0.83050E-01 -0.68017E-01 3183 0.203E+00 0.123E+00
DAV: 10 -0.846233140240E+03 0.19204E-01 -0.15866E-01 3120 0.908E-01 0.911E-01
DAV: 11 -0.846220322052E+03 0.12818E-01 -0.38016E-02 3138 0.631E-01 0.731E-01
DAV: 12 -0.846208655661E+03 0.11666E-01 -0.23684E-02 3750 0.478E-01 0.658E-01
DAV: 13 -0.846195955416E+03 0.12700E-01 -0.41910E-03 3390 0.386E-01 0.515E-01
DAV: 14 -0.846189765127E+03 0.61903E-02 -0.24555E-02 4470 0.502E-01 0.469E-01
DAV: 15 -0.846187698844E+03 0.20663E-02 -0.99052E-03 3201 0.379E-01 0.591E-01
DAV: 16 -0.846187525849E+03 0.17300E-03 -0.46136E-02 3651 0.451E-01 0.402E-01
DAV: 17 -0.846184684282E+03 0.28416E-02 -0.80557E-03 3003 0.341E-01 0.353E-01
DAV: 18 -0.846184132125E+03 0.55216E-03 -0.59747E-03 3282 0.181E-01 0.275E-01
DAV: 19 -0.846184266411E+03 -0.13429E-03 -0.20180E-03 3129 0.155E-01 0.141E-01
DAV: 20 -0.846186571919E+03 -0.23055E-02 -0.15914E-03 3075 0.119E-01 0.720E-02
DAV: 21 -0.846190366842E+03 -0.37949E-02 -0.14308E-03 3291 0.150E-01 0.854E-02
DAV: 22 -0.846192352455E+03 -0.19856E-02 -0.12042E-03 3111 0.103E-01 0.122E-01
DAV: 23 -0.846192886038E+03 -0.53358E-03 -0.45080E-04 3102 0.460E-02 0.115E-01
DAV: 24 -0.846193108555E+03 -0.22252E-03 -0.15497E-04 3183 0.443E-02 0.574E-02
DAV: 25 -0.846194092562E+03 -0.98401E-03 -0.19572E-04 3093 0.298E-02 0.423E-02
DAV: 26 -0.846194746713E+03 -0.65415E-03 -0.99090E-05 2652 0.341E-02 0.150E-02
DAV: 27 -0.846194940427E+03 -0.19371E-03 -0.49716E-05 2796 0.150E-02 0.145E-02
DAV: 28 -0.846195045597E+03 -0.10517E-03 -0.71689E-06 1968 0.655E-03 0.121E-02
DAV: 29 -0.846195187065E+03 -0.14147E-03 -0.11085E-05 1995 0.899E-03 0.658E-03
DAV: 30 -0.846195228561E+03 -0.41496E-04 -0.87062E-06 2004 0.768E-03 0.630E-03
DAV: 31 -0.846195246174E+03 -0.17614E-04 -0.26235E-06 1977 0.426E-03 0.423E-03
DAV: 32 -0.846195252947E+03 -0.67728E-05 -0.81408E-07 1995 0.254E-03
1 F= -.84619525E+03 E0= -.84624148E+03 d E =0.138668E+00