iterations/neb0_image05_iter33_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 0.423904209543E+04 0.42390E+04 -0.23860E+05 2892 0.117E+03
DAV: 2 -0.426286677870E+03 -0.46653E+04 -0.45703E+04 3360 0.329E+02
DAV: 3 -0.941356494355E+03 -0.51507E+03 -0.51279E+03 3120 0.118E+02
DAV: 4 -0.953703404157E+03 -0.12347E+02 -0.12300E+02 3183 0.196E+01
DAV: 5 -0.954109186074E+03 -0.40578E+00 -0.40523E+00 3201 0.321E+00 0.812E+01
DAV: 6 -0.845945606762E+03 0.10816E+03 -0.47044E+02 3057 0.347E+01 0.375E+01
DAV: 7 -0.845494164001E+03 0.45144E+00 -0.14588E+01 3543 0.608E+00 0.146E+01
DAV: 8 -0.845148412394E+03 0.34575E+00 -0.97071E-01 3156 0.237E+00 0.595E+00
DAV: 9 -0.845081358253E+03 0.67054E-01 -0.42763E-01 3183 0.150E+00 0.863E-01
DAV: 10 -0.845077500496E+03 0.38578E-02 -0.66941E-02 3129 0.588E-01 0.575E-01
DAV: 11 -0.845071355765E+03 0.61447E-02 -0.70588E-03 3147 0.230E-01 0.315E-01
DAV: 12 -0.845065348394E+03 0.60074E-02 -0.68214E-03 3138 0.273E-01 0.125E-01
DAV: 13 -0.845064630644E+03 0.71775E-03 -0.54538E-03 3075 0.272E-01 0.150E-01
DAV: 14 -0.845066834492E+03 -0.22038E-02 -0.44167E-03 3075 0.222E-01 0.144E-01
DAV: 15 -0.845066911250E+03 -0.76758E-04 -0.14705E-03 3111 0.686E-02 0.152E-01
DAV: 16 -0.845066848305E+03 0.62945E-04 -0.14852E-05 2139 0.905E-03 0.150E-01
DAV: 17 -0.845068402025E+03 -0.15537E-02 -0.12427E-03 3084 0.854E-02 0.242E-01
DAV: 18 -0.845069825369E+03 -0.14233E-02 -0.45935E-04 3201 0.614E-02 0.336E-01
DAV: 19 -0.845076712836E+03 -0.68875E-02 -0.21321E-03 3075 0.169E-01 0.665E-01
DAV: 20 -0.845084643631E+03 -0.79308E-02 -0.52432E-03 3102 0.220E-01 0.101E+00
DAV: 21 -0.845085865099E+03 -0.12215E-02 -0.15888E-03 3228 0.790E-02 0.104E+00
DAV: 22 -0.845085900595E+03 -0.35495E-04 -0.70645E-05 3102 0.145E-02 0.103E+00
DAV: 23 -0.845085411360E+03 0.48923E-03 -0.24740E-05 2373 0.216E-02 0.101E+00
DAV: 24 -0.845081606890E+03 0.38045E-02 -0.22192E-03 3165 0.190E-01 0.770E-01
DAV: 25 -0.845078694778E+03 0.29121E-02 -0.28185E-03 3264 0.202E-01 0.534E-01
DAV: 26 -0.845077208175E+03 0.14866E-02 -0.12632E-03 3309 0.104E-01 0.468E-01
DAV: 27 -0.845076763190E+03 0.44499E-03 -0.30675E-04 3030 0.345E-02 0.447E-01
DAV: 28 -0.845078483698E+03 -0.17205E-02 -0.55349E-04 4038 0.159E-01 0.521E-01
DAV: 29 -0.845079671628E+03 -0.11879E-02 -0.78677E-04 3624 0.110E-01 0.570E-01
DAV: 30 -0.845079848084E+03 -0.17646E-03 -0.42551E-04 3138 0.361E-02 0.542E-01
DAV: 31 -0.845079862991E+03 -0.14907E-04 -0.59496E-06 2013 0.508E-03 0.542E-01
DAV: 32 -0.845079730309E+03 0.13268E-03 -0.34445E-05 2679 0.118E-02 0.516E-01
DAV: 33 -0.845080022876E+03 -0.29257E-03 -0.27936E-04 4164 0.856E-02 0.489E-01
DAV: 34 -0.845081268060E+03 -0.12452E-02 -0.68440E-04 4317 0.171E-01 0.539E-01
DAV: 35 -0.845081460468E+03 -0.19241E-03 -0.65693E-04 3120 0.382E-02 0.532E-01
DAV: 36 -0.845081461689E+03 -0.12217E-05 -0.13217E-05 2148 0.914E-03
1 F= -.84508146E+03 E0= -.84508548E+03 d E =0.120517E-01